Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6720. 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 11-Nov-2016 ****************************************** %chk=H:\Transition State-Computational Lab-Y3\Exercice 1_Butadiene+Ethylene_for MOs.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 2.28352 0.6642 -0.42398 H 3.09044 1.26276 -0.02487 H 1.47049 1.25733 -0.8239 C 2.28387 -0.66316 -0.42394 H 1.47115 -1.25674 -0.82383 H 3.0911 -1.26128 -0.0248 C -0.85346 1.50512 0.62841 C -0.85272 -1.50548 0.62845 C -1.53934 -0.73453 -0.21858 C -1.53967 0.73381 -0.21862 H -0.88222 2.5845 0.59864 H -0.881 -2.58488 0.59876 H -2.16895 -1.18542 -0.99206 H -2.16943 1.18436 -0.99217 H -0.21416 -1.11776 1.41042 H -0.21478 1.11773 1.41044 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283520 0.664201 -0.423979 2 1 0 3.090445 1.262758 -0.024874 3 1 0 1.470492 1.257325 -0.823900 4 6 0 2.283866 -0.663164 -0.423940 5 1 0 1.471148 -1.256735 -0.823828 6 1 0 3.091103 -1.261278 -0.024801 7 6 0 -0.853458 1.505118 0.628406 8 6 0 -0.852723 -1.505481 0.628453 9 6 0 -1.539343 -0.734530 -0.218576 10 6 0 -1.539673 0.733805 -0.218622 11 1 0 -0.882220 2.584504 0.598643 12 1 0 -0.880999 -2.584881 0.598757 13 1 0 -2.168947 -1.185416 -0.992059 14 1 0 -2.169432 1.184360 -0.992172 15 1 0 -0.214164 -1.117759 1.410418 16 1 0 -0.214777 1.117732 1.410438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082935 1.806300 0.000000 4 C 1.327365 2.125794 2.123634 0.000000 5 H 2.123634 3.099725 2.514060 1.082935 0.000000 6 H 2.125795 2.524036 3.099726 1.081057 1.806300 7 C 3.413984 4.004982 2.751606 3.956221 3.891094 8 C 3.956154 4.861950 3.890984 3.413974 2.751612 9 C 4.075895 5.045951 3.659646 3.829386 3.114817 10 C 3.829337 4.664260 3.114728 4.075921 3.659722 11 H 3.841254 4.232949 3.052914 4.649422 4.724075 12 H 4.649377 5.564675 4.723982 3.841260 3.052919 13 H 4.854715 5.881344 4.386431 4.519187 3.644678 14 H 4.519092 5.348656 3.644542 4.854698 4.386469 15 H 3.574747 4.318259 3.670322 3.132360 2.802043 16 H 3.132453 3.606334 2.802121 3.574878 3.670474 6 7 8 9 10 6 H 0.000000 7 C 4.862015 0.000000 8 C 4.005014 3.010599 0.000000 9 C 4.664337 2.490751 1.335392 0.000000 10 C 5.045989 1.335392 2.490751 1.468335 0.000000 11 H 5.564712 1.080179 4.090200 3.480753 2.127264 12 H 4.233006 4.090199 1.080179 2.127263 3.480752 13 H 5.348782 3.405201 2.112095 1.094521 2.162776 14 H 5.881342 2.112095 3.405201 2.162776 1.094521 15 H 3.606278 2.810645 1.081460 2.134616 2.799828 16 H 4.318384 1.081460 2.810644 2.799828 2.134616 11 12 13 14 15 11 H 0.000000 12 H 5.169385 0.000000 13 H 4.289323 2.479518 0.000000 14 H 2.479518 4.289323 2.369776 0.000000 15 H 3.848640 1.804414 3.098007 3.859438 0.000000 16 H 1.804414 3.848639 3.859438 3.098007 2.235491 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.289951 -0.663703 -0.164973 2 1 0 -3.045675 -1.262072 0.324434 3 1 0 -1.528519 -1.257016 -0.655837 4 6 0 -2.290001 0.663662 -0.164957 5 1 0 -1.528614 1.257044 -0.655809 6 1 0 -3.045770 1.261964 0.324463 7 6 0 0.947169 -1.505293 0.519181 8 6 0 0.947101 1.505306 0.519170 9 6 0 1.531436 0.734184 -0.401261 10 6 0 1.531439 -0.734151 -0.401275 11 1 0 0.972077 -2.584686 0.486355 12 1 0 0.972004 2.584699 0.486364 13 1 0 2.067872 1.184913 -1.242127 14 1 0 2.067824 -1.184863 -1.242183 15 1 0 0.402760 1.117743 1.369490 16 1 0 0.402884 -1.117748 1.369545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1260307 1.9641748 1.4820032 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.327380170753 -1.254217185193 -0.311753345908 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 -4.327380170753 -1.254217185193 -0.311753345908 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 -4.327380170753 -1.254217185193 -0.311753345908 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.327380170753 -1.254217185193 -0.311753345908 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -5.755491055162 -2.384970833550 0.613092118113 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 -5.755491055162 -2.384970833550 0.613092118113 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -2.888481421915 -2.375416802601 -1.239351797065 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -2.888481421915 -2.375416802601 -1.239351797065 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -4.327474481964 1.254139227540 -0.311723978334 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 10 SP 3 bf 21 - 24 -4.327474481964 1.254139227540 -0.311723978334 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 11 SP 1 bf 25 - 28 -4.327474481964 1.254139227540 -0.311723978334 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -4.327474481964 1.254139227540 -0.311723978334 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -2.888661709761 2.375468239016 -1.239299533284 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -2.888661709761 2.375468239016 -1.239299533284 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -5.755670770912 2.384766116379 0.613145798883 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -5.755670770912 2.384766116379 0.613145798883 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 1.789890120372 -2.844591905720 0.981110403929 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 18 SP 3 bf 40 - 43 1.789890120372 -2.844591905720 0.981110403929 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 19 SP 1 bf 44 - 47 1.789890120372 -2.844591905720 0.981110403929 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 1.789890120372 -2.844591905720 0.981110403929 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 1.789760604087 2.844615868943 0.981088363439 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 C8 Shell 22 SP 3 bf 55 - 58 1.789760604087 2.844615868943 0.981088363439 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 C8 Shell 23 SP 1 bf 59 - 62 1.789760604087 2.844615868943 0.981088363439 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 1.789760604087 2.844615868943 0.981088363439 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 2.893995087065 1.387406297259 -0.758273998454 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 2.893995087065 1.387406297259 -0.758273998454 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 2.893995087065 1.387406297259 -0.758273998454 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 2.893995087065 1.387406297259 -0.758273998454 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.893999779726 -1.387344795380 -0.758300370884 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 C10 Shell 30 SP 3 bf 85 - 88 2.893999779726 -1.387344795380 -0.758300370884 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 C10 Shell 31 SP 1 bf 89 - 92 2.893999779726 -1.387344795380 -0.758300370884 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.893999779726 -1.387344795380 -0.758300370884 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.836958914526 -4.884349093169 0.919078130786 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.836958914526 -4.884349093169 0.919078130786 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.836820813039 4.884373106161 0.919093859861 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.836820813039 4.884373106161 0.919093859861 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.907710850231 2.239160962150 -2.347280591992 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 3.907710850231 2.239160962150 -2.347280591992 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.907620647787 -2.239066770876 -2.347385554980 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 3.907620647787 -2.239066770876 -2.347385554980 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 0.761106887880 2.112227972762 2.587960169162 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 0.761106887880 2.112227972762 2.587960169162 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 0.761341213084 -2.112237940964 2.588064957792 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 0.761341213084 -2.112237940964 2.588064957792 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 204.4566322034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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=19629291. 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) = -234.570979728 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0099 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19194 -10.19162 -10.18066 -10.18065 -10.17558 Alpha occ. eigenvalues -- -10.17467 -0.80118 -0.74808 -0.72378 -0.62089 Alpha occ. eigenvalues -- -0.57509 -0.52870 -0.48741 -0.45394 -0.44136 Alpha occ. eigenvalues -- -0.41679 -0.41323 -0.36181 -0.34593 -0.34351 Alpha occ. eigenvalues -- -0.31900 -0.25982 -0.22641 Alpha virt. eigenvalues -- -0.02978 0.02387 0.09754 0.10149 0.11849 Alpha virt. eigenvalues -- 0.13693 0.15237 0.15368 0.16931 0.19038 Alpha virt. eigenvalues -- 0.20802 0.20954 0.25639 0.30737 0.33567 Alpha virt. eigenvalues -- 0.35147 0.44634 0.45007 0.48924 0.50162 Alpha virt. eigenvalues -- 0.53549 0.55261 0.58194 0.59484 0.60198 Alpha virt. eigenvalues -- 0.63730 0.64308 0.66386 0.66853 0.68543 Alpha virt. eigenvalues -- 0.69943 0.78429 0.78642 0.83691 0.85616 Alpha virt. eigenvalues -- 0.87262 0.88179 0.89073 0.89583 0.93640 Alpha virt. eigenvalues -- 0.95318 0.99522 1.00405 1.00759 1.06475 Alpha virt. eigenvalues -- 1.08360 1.14545 1.17875 1.22368 1.26523 Alpha virt. eigenvalues -- 1.34255 1.45415 1.46889 1.50136 1.52227 Alpha virt. eigenvalues -- 1.55664 1.66172 1.75413 1.78344 1.84678 Alpha virt. eigenvalues -- 1.88421 1.89964 1.95887 2.01901 2.02521 Alpha virt. eigenvalues -- 2.09506 2.11370 2.18163 2.21244 2.26353 Alpha virt. eigenvalues -- 2.28696 2.29265 2.40384 2.54698 2.55140 Alpha virt. eigenvalues -- 2.57287 2.64551 2.72178 2.76440 2.87817 Alpha virt. eigenvalues -- 3.08857 4.08670 4.12467 4.18917 4.20670 Alpha virt. eigenvalues -- 4.26699 4.47644 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19194 -10.19162 -10.18066 -10.18065 -10.17558 1 1 C 1S 0.00004 -0.00003 -0.00009 -0.00002 0.70172 2 2S 0.00005 -0.00001 -0.00002 0.00005 0.03446 3 2PX -0.00002 -0.00001 -0.00006 -0.00003 -0.00001 4 2PY -0.00005 0.00002 -0.00002 -0.00001 -0.00031 5 2PZ -0.00001 0.00002 -0.00005 -0.00004 0.00003 6 3S -0.00050 0.00004 0.00015 -0.00048 -0.00618 7 3PX -0.00004 0.00024 0.00007 -0.00008 -0.00002 8 3PY 0.00024 -0.00047 0.00064 0.00014 0.00081 9 3PZ 0.00005 -0.00019 0.00027 0.00015 -0.00002 10 4XX 0.00001 -0.00001 -0.00001 0.00001 -0.00690 11 4YY 0.00004 -0.00006 0.00003 0.00001 -0.00668 12 4ZZ 0.00002 -0.00001 -0.00003 0.00000 -0.00697 13 4XY -0.00001 0.00000 0.00000 -0.00001 0.00001 14 4XZ 0.00001 0.00000 0.00001 0.00002 -0.00009 15 4YZ 0.00000 -0.00001 0.00003 0.00000 0.00000 16 2 H 1S 0.00003 0.00000 0.00004 0.00003 -0.00030 17 2S 0.00012 -0.00004 0.00010 -0.00001 0.00162 18 3 H 1S -0.00010 0.00009 -0.00019 -0.00012 -0.00028 19 2S 0.00050 -0.00064 0.00091 0.00070 0.00163 20 4 C 1S 0.00004 0.00003 0.00009 -0.00002 0.70183 21 2S 0.00005 0.00001 0.00002 0.00005 0.03446 22 2PX -0.00002 0.00001 0.00006 -0.00004 -0.00001 23 2PY 0.00005 0.00002 -0.00001 0.00001 0.00031 24 2PZ -0.00001 -0.00002 0.00004 -0.00004 0.00003 25 3S -0.00050 -0.00004 -0.00019 -0.00047 -0.00618 26 3PX -0.00004 -0.00024 -0.00007 -0.00007 -0.00002 27 3PY -0.00024 -0.00047 0.00063 -0.00018 -0.00081 28 3PZ 0.00005 0.00019 -0.00025 0.00017 -0.00002 29 4XX 0.00001 0.00001 0.00001 0.00001 -0.00690 30 4YY 0.00003 0.00006 -0.00003 0.00001 -0.00668 31 4ZZ 0.00002 0.00001 0.00003 0.00000 -0.00697 32 4XY 0.00001 0.00000 0.00000 0.00001 -0.00001 33 4XZ 0.00001 0.00000 -0.00001 0.00002 -0.00009 34 4YZ 0.00000 -0.00001 0.00003 0.00000 0.00000 35 5 H 1S -0.00010 -0.00009 0.00018 -0.00014 -0.00028 36 2S 0.00050 0.00064 -0.00086 0.00076 0.00163 37 6 H 1S 0.00003 0.00000 -0.00003 0.00004 -0.00030 38 2S 0.00012 0.00004 -0.00010 0.00000 0.00162 39 7 C 1S 0.02669 -0.02768 0.72681 0.67510 0.00004 40 2S 0.00089 -0.00107 0.03629 0.03361 0.00003 41 2PX -0.00014 0.00013 -0.00006 -0.00002 0.00004 42 2PY -0.00020 0.00011 0.00007 -0.00003 -0.00002 43 2PZ 0.00017 -0.00015 -0.00005 -0.00007 0.00001 44 3S 0.00267 -0.00414 -0.01068 -0.00899 -0.00016 45 3PX 0.00054 -0.00054 -0.00014 -0.00019 -0.00002 46 3PY 0.00109 -0.00174 -0.00077 -0.00014 0.00009 47 3PZ -0.00073 0.00072 0.00059 0.00055 -0.00010 48 4XX -0.00038 0.00037 -0.00699 -0.00657 0.00001 49 4YY -0.00036 0.00040 -0.00680 -0.00640 0.00000 50 4ZZ -0.00039 0.00048 -0.00685 -0.00641 0.00002 51 4XY -0.00001 0.00002 0.00007 0.00007 -0.00001 52 4XZ 0.00001 -0.00014 -0.00018 -0.00020 -0.00001 53 4YZ 0.00001 -0.00004 -0.00010 -0.00010 0.00000 54 8 C 1S 0.02668 0.02770 -0.67509 0.72682 0.00004 55 2S 0.00089 0.00107 -0.03372 0.03620 0.00003 56 2PX -0.00014 -0.00013 0.00006 -0.00002 0.00004 57 2PY 0.00020 0.00011 0.00008 0.00003 0.00002 58 2PZ 0.00017 0.00015 0.00004 -0.00007 0.00001 59 3S 0.00267 0.00415 0.00999 -0.00975 -0.00016 60 3PX 0.00054 0.00054 0.00012 -0.00020 -0.00002 61 3PY -0.00109 -0.00174 -0.00076 0.00019 -0.00009 62 3PZ -0.00072 -0.00072 -0.00054 0.00059 -0.00010 63 4XX -0.00038 -0.00037 0.00649 -0.00707 0.00001 64 4YY -0.00036 -0.00040 0.00631 -0.00688 0.00000 65 4ZZ -0.00039 -0.00048 0.00636 -0.00690 0.00002 66 4XY 0.00001 0.00002 0.00007 -0.00007 0.00001 67 4XZ 0.00001 0.00014 0.00016 -0.00022 -0.00001 68 4YZ -0.00001 -0.00004 -0.00009 0.00011 0.00000 69 9 C 1S 0.70118 0.70177 0.02700 -0.02804 -0.00002 70 2S 0.03466 0.03519 0.00161 -0.00182 0.00003 71 2PX -0.00003 -0.00009 -0.00010 0.00014 -0.00002 72 2PY 0.00011 -0.00030 0.00018 -0.00017 0.00000 73 2PZ 0.00001 0.00011 0.00020 -0.00027 -0.00001 74 3S -0.00729 -0.01490 -0.00371 0.00340 -0.00016 75 3PX 0.00033 0.00130 0.00076 -0.00062 0.00009 76 3PY -0.00070 0.00244 -0.00105 0.00085 -0.00001 77 3PZ -0.00050 -0.00201 -0.00119 0.00099 -0.00002 78 4XX -0.00681 -0.00653 -0.00018 0.00015 0.00001 79 4YY -0.00690 -0.00608 0.00001 0.00014 0.00002 80 4ZZ -0.00670 -0.00641 -0.00010 0.00010 0.00003 81 4XY -0.00005 -0.00012 -0.00001 0.00003 0.00001 82 4XZ -0.00014 -0.00015 -0.00008 0.00005 0.00001 83 4YZ 0.00007 0.00019 0.00004 -0.00006 0.00000 84 10 C 1S 0.70156 -0.70138 -0.02899 -0.02597 -0.00002 85 2S 0.03468 -0.03517 -0.00174 -0.00170 0.00003 86 2PX -0.00003 0.00009 0.00011 0.00013 -0.00002 87 2PY -0.00011 -0.00030 0.00019 0.00016 0.00000 88 2PZ 0.00001 -0.00011 -0.00022 -0.00025 -0.00001 89 3S -0.00730 0.01490 0.00395 0.00312 -0.00016 90 3PX 0.00034 -0.00130 -0.00081 -0.00056 0.00009 91 3PY 0.00070 0.00244 -0.00111 -0.00077 0.00001 92 3PZ -0.00050 0.00201 0.00126 0.00089 -0.00002 93 4XX -0.00681 0.00652 0.00019 0.00014 0.00001 94 4YY -0.00690 0.00608 0.00000 0.00014 0.00002 95 4ZZ -0.00670 0.00640 0.00011 0.00009 0.00003 96 4XY 0.00005 -0.00012 -0.00002 -0.00003 -0.00001 97 4XZ -0.00014 0.00015 0.00008 0.00004 0.00001 98 4YZ -0.00007 0.00019 0.00005 0.00006 0.00000 99 11 H 1S -0.00002 0.00001 -0.00023 -0.00020 0.00004 100 2S 0.00028 -0.00023 0.00154 0.00165 0.00003 101 12 H 1S -0.00002 -0.00001 0.00021 -0.00022 0.00004 102 2S 0.00028 0.00023 -0.00141 0.00176 0.00003 103 13 H 1S -0.00029 -0.00024 0.00003 -0.00004 0.00000 104 2S 0.00135 0.00084 0.00013 0.00006 0.00000 105 14 H 1S -0.00029 0.00024 -0.00003 -0.00004 0.00000 106 2S 0.00135 -0.00084 -0.00012 0.00007 0.00000 107 15 H 1S -0.00009 -0.00013 0.00015 -0.00024 -0.00011 108 2S -0.00008 -0.00034 -0.00180 0.00148 0.00030 109 16 H 1S -0.00009 0.00013 -0.00017 -0.00023 -0.00011 110 2S -0.00008 0.00034 0.00190 0.00135 0.00030 6 7 8 9 10 O O O O O Eigenvalues -- -10.17467 -0.80118 -0.74808 -0.72378 -0.62089 1 1 C 1S 0.70219 -0.00640 -0.16074 -0.00209 0.00378 2 2S 0.03526 0.01150 0.31008 0.00379 -0.00825 3 2PX -0.00001 0.00189 -0.00128 0.00170 0.00509 4 2PY 0.00034 0.00301 0.09842 -0.00265 -0.00528 5 2PZ 0.00003 -0.00008 0.00101 -0.00026 -0.00027 6 3S -0.01248 0.01052 0.23551 0.00353 -0.00430 7 3PX -0.00009 0.00133 -0.00062 0.00058 0.00226 8 3PY -0.00191 -0.00027 0.00195 -0.00157 -0.00157 9 3PZ -0.00002 -0.00017 0.00046 0.00076 0.00109 10 4XX -0.00665 -0.00005 -0.00561 0.00025 0.00045 11 4YY -0.00624 0.00016 0.00845 -0.00029 -0.00038 12 4ZZ -0.00675 -0.00067 -0.01198 -0.00017 0.00017 13 4XY 0.00000 -0.00001 0.00000 -0.00015 -0.00010 14 4XZ -0.00014 -0.00026 -0.00830 -0.00008 0.00039 15 4YZ -0.00001 -0.00001 0.00000 -0.00005 0.00002 16 2 H 1S -0.00019 0.00273 0.08515 0.00131 -0.00342 17 2S 0.00157 0.00051 0.01696 0.00008 -0.00146 18 3 H 1S -0.00016 0.00563 0.08355 0.00486 0.00207 19 2S 0.00160 0.00004 0.01486 0.00197 0.00151 20 4 C 1S -0.70207 -0.00640 -0.16074 0.00209 0.00378 21 2S -0.03526 0.01150 0.31008 -0.00379 -0.00825 22 2PX 0.00001 0.00189 -0.00127 -0.00170 0.00509 23 2PY 0.00034 -0.00301 -0.09842 -0.00265 0.00528 24 2PZ -0.00003 -0.00008 0.00101 0.00026 -0.00027 25 3S 0.01248 0.01052 0.23551 -0.00353 -0.00430 26 3PX 0.00009 0.00133 -0.00062 -0.00058 0.00226 27 3PY -0.00191 0.00027 -0.00195 -0.00157 0.00157 28 3PZ 0.00002 -0.00017 0.00046 -0.00076 0.00109 29 4XX 0.00665 -0.00005 -0.00561 -0.00025 0.00045 30 4YY 0.00624 0.00016 0.00845 0.00029 -0.00038 31 4ZZ 0.00675 -0.00067 -0.01198 0.00017 0.00017 32 4XY 0.00000 0.00001 0.00000 -0.00015 0.00010 33 4XZ 0.00014 -0.00026 -0.00830 0.00008 0.00039 34 4YZ -0.00001 0.00001 0.00000 -0.00005 -0.00002 35 5 H 1S 0.00016 0.00563 0.08355 -0.00486 0.00207 36 2S -0.00160 0.00004 0.01486 -0.00197 0.00151 37 6 H 1S 0.00019 0.00273 0.08515 -0.00131 -0.00342 38 2S -0.00156 0.00051 0.01696 -0.00008 -0.00146 39 7 C 1S 0.00009 -0.09320 0.00275 -0.13041 -0.10542 40 2S 0.00000 0.17726 -0.00638 0.25224 0.20892 41 2PX 0.00005 0.02927 -0.00414 0.03083 -0.03313 42 2PY -0.00003 0.05064 -0.00233 0.02320 -0.04352 43 2PZ 0.00000 -0.04621 0.00314 -0.04862 0.05199 44 3S 0.00020 0.13254 -0.00203 0.21931 0.18199 45 3PX 0.00000 0.00220 -0.00231 -0.00066 -0.01451 46 3PY 0.00038 0.00956 -0.00057 0.00250 -0.01925 47 3PZ -0.00017 -0.00431 -0.00072 0.00002 0.02236 48 4XX -0.00002 -0.00627 0.00039 -0.00811 -0.00703 49 4YY -0.00002 0.00218 -0.00029 0.00173 0.00358 50 4ZZ 0.00001 -0.00044 -0.00026 -0.00052 -0.00261 51 4XY -0.00001 0.00249 -0.00033 0.00138 -0.00337 52 4XZ -0.00002 -0.00714 0.00037 -0.00928 -0.00541 53 4YZ -0.00001 -0.00395 0.00020 -0.00220 0.00526 54 8 C 1S -0.00009 -0.09320 0.00275 0.13041 -0.10542 55 2S 0.00000 0.17726 -0.00638 -0.25224 0.20892 56 2PX -0.00005 0.02928 -0.00414 -0.03083 -0.03314 57 2PY -0.00003 -0.05064 0.00233 0.02320 0.04351 58 2PZ 0.00000 -0.04621 0.00314 0.04862 0.05198 59 3S -0.00020 0.13254 -0.00202 -0.21931 0.18199 60 3PX 0.00000 0.00220 -0.00231 0.00066 -0.01451 61 3PY 0.00038 -0.00956 0.00057 0.00250 0.01925 62 3PZ 0.00017 -0.00431 -0.00072 -0.00002 0.02236 63 4XX 0.00002 -0.00627 0.00039 0.00811 -0.00703 64 4YY 0.00002 0.00218 -0.00029 -0.00173 0.00358 65 4ZZ -0.00001 -0.00044 -0.00026 0.00053 -0.00261 66 4XY -0.00001 -0.00249 0.00033 0.00138 0.00337 67 4XZ 0.00002 -0.00714 0.00037 0.00928 -0.00541 68 4YZ -0.00001 0.00395 -0.00020 -0.00220 -0.00526 69 9 C 1S 0.00001 -0.13404 0.00747 0.08984 0.07498 70 2S -0.00007 0.25995 -0.01546 -0.17993 -0.15287 71 2PX 0.00002 -0.02416 -0.00044 0.03500 -0.07144 72 2PY 0.00000 -0.02866 0.00249 -0.10998 0.13152 73 2PZ 0.00001 0.03799 -0.00106 -0.05511 0.11221 74 3S 0.00071 0.17130 -0.00970 -0.11807 -0.12843 75 3PX -0.00033 0.00247 -0.00139 -0.00967 -0.02452 76 3PY -0.00013 -0.00658 0.00028 -0.02763 0.03285 77 3PZ 0.00025 -0.00414 0.00024 0.01549 0.03876 78 4XX -0.00001 -0.00974 0.00058 0.00394 0.00568 79 4YY -0.00001 0.00555 -0.00052 0.00832 -0.00502 80 4ZZ -0.00002 -0.00316 0.00001 -0.00213 0.00399 81 4XY 0.00000 -0.00066 0.00001 0.00307 -0.00304 82 4XZ -0.00002 -0.00810 0.00041 0.00747 0.00210 83 4YZ 0.00000 0.00104 0.00005 -0.00485 0.00479 84 10 C 1S -0.00001 -0.13404 0.00747 -0.08984 0.07498 85 2S 0.00007 0.25995 -0.01546 0.17993 -0.15287 86 2PX -0.00002 -0.02416 -0.00044 -0.03499 -0.07144 87 2PY 0.00000 0.02866 -0.00249 -0.10998 -0.13153 88 2PZ -0.00001 0.03800 -0.00106 0.05512 0.11221 89 3S -0.00071 0.17130 -0.00970 0.11807 -0.12843 90 3PX 0.00033 0.00247 -0.00139 0.00967 -0.02451 91 3PY -0.00013 0.00658 -0.00028 -0.02763 -0.03285 92 3PZ -0.00025 -0.00414 0.00024 -0.01549 0.03876 93 4XX 0.00001 -0.00974 0.00058 -0.00395 0.00568 94 4YY 0.00001 0.00555 -0.00052 -0.00832 -0.00502 95 4ZZ 0.00002 -0.00316 0.00001 0.00213 0.00399 96 4XY 0.00000 0.00066 -0.00001 0.00307 0.00304 97 4XZ 0.00002 -0.00810 0.00041 -0.00747 0.00210 98 4YZ 0.00000 -0.00104 -0.00005 -0.00485 -0.00479 99 11 H 1S 0.00005 0.04099 -0.00128 0.08025 0.10048 100 2S 0.00011 0.00773 -0.00040 0.01935 0.04001 101 12 H 1S -0.00005 0.04099 -0.00128 -0.08025 0.10048 102 2S -0.00011 0.00773 -0.00040 -0.01935 0.04001 103 13 H 1S 0.00001 0.06323 -0.00435 -0.05363 -0.08721 104 2S 0.00009 0.00815 -0.00097 -0.00384 -0.03427 105 14 H 1S -0.00001 0.06323 -0.00435 0.05363 -0.08721 106 2S -0.00009 0.00815 -0.00097 0.00384 -0.03427 107 15 H 1S 0.00014 0.04646 0.00043 -0.06962 0.10386 108 2S -0.00033 0.00827 0.00117 -0.00598 0.04473 109 16 H 1S -0.00014 0.04646 0.00043 0.06962 0.10386 110 2S 0.00033 0.00827 0.00117 0.00598 0.04473 11 12 13 14 15 O O O O O Eigenvalues -- -0.57509 -0.52870 -0.48741 -0.45394 -0.44136 1 1 C 1S -0.12225 0.00780 0.00106 -0.00090 0.00278 2 2S 0.24512 -0.01624 -0.00345 0.00149 -0.00741 3 2PX -0.00183 0.00329 0.01300 0.27597 -0.03427 4 2PY -0.17328 0.01149 0.00034 0.00946 -0.02624 5 2PZ 0.00149 -0.00061 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70 2S 0.71240 71 2PX 0.61998 72 2PY 0.73705 73 2PZ 0.70419 74 3S 0.49774 75 3PX 0.35524 76 3PY 0.19326 77 3PZ 0.25817 78 4XX -0.01549 79 4YY 0.00239 80 4ZZ -0.00056 81 4XY 0.00720 82 4XZ 0.00563 83 4YZ 0.00993 84 10 C 1S 1.99183 85 2S 0.71240 86 2PX 0.61996 87 2PY 0.73705 88 2PZ 0.70420 89 3S 0.49774 90 3PX 0.35525 91 3PY 0.19326 92 3PZ 0.25816 93 4XX -0.01550 94 4YY 0.00239 95 4ZZ -0.00056 96 4XY 0.00720 97 4XZ 0.00563 98 4YZ 0.00993 99 11 H 1S 0.53150 100 2S 0.32515 101 12 H 1S 0.53150 102 2S 0.32515 103 13 H 1S 0.53264 104 2S 0.34015 105 14 H 1S 0.53264 106 2S 0.34015 107 15 H 1S 0.53131 108 2S 0.31679 109 16 H 1S 0.53132 110 2S 0.31679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.930989 0.374289 0.371720 0.689667 -0.031084 -0.036251 2 H 0.374289 0.575965 -0.047195 -0.036251 0.005039 -0.008622 3 H 0.371720 -0.047195 0.547417 -0.031084 -0.008423 0.005039 4 C 0.689667 -0.036251 -0.031084 4.930989 0.371720 0.374289 5 H -0.031084 0.005039 -0.008423 0.371720 0.547419 -0.047196 6 H -0.036251 -0.008622 0.005039 0.374289 -0.047196 0.575965 7 C -0.004067 0.000210 0.007460 0.000104 -0.000319 -0.000006 8 C 0.000104 -0.000006 -0.000319 -0.004068 0.007460 0.000210 9 C 0.000084 -0.000002 -0.000053 -0.002340 0.003029 0.000049 10 C -0.002340 0.000049 0.003030 0.000084 -0.000053 -0.000002 11 H -0.000054 -0.000009 0.000267 0.000018 -0.000001 0.000000 12 H 0.000018 0.000000 -0.000001 -0.000054 0.000267 -0.000009 13 H 0.000000 0.000000 -0.000003 -0.000007 -0.000007 0.000000 14 H -0.000007 0.000000 -0.000007 0.000000 -0.000003 0.000000 15 H 0.000568 -0.000006 0.000005 0.001885 -0.000882 0.000060 16 H 0.001885 0.000060 -0.000882 0.000568 0.000005 -0.000006 7 8 9 10 11 12 1 C -0.004067 0.000104 0.000084 -0.002340 -0.000054 0.000018 2 H 0.000210 -0.000006 -0.000002 0.000049 -0.000009 0.000000 3 H 0.007460 -0.000319 -0.000053 0.003030 0.000267 -0.000001 4 C 0.000104 -0.004068 -0.002340 0.000084 0.000018 -0.000054 5 H -0.000319 0.007460 0.003029 -0.000053 -0.000001 0.000267 6 H -0.000006 0.000210 0.000049 -0.000002 0.000000 -0.000009 7 C 5.060670 -0.023358 -0.040433 0.652613 0.363624 0.000128 8 C -0.023358 5.060672 0.652613 -0.040433 0.000128 0.363624 9 C -0.040433 0.652613 4.756557 0.447660 0.004591 -0.021288 10 C 0.652613 -0.040433 0.447660 4.756557 -0.021288 0.004591 11 H 0.363624 0.000128 0.004591 -0.021288 0.563377 0.000000 12 H 0.000128 0.363624 -0.021288 0.004591 0.000000 0.563377 13 H 0.006712 -0.056290 0.364055 -0.044656 -0.000169 -0.007398 14 H -0.056290 0.006712 -0.044656 0.364054 -0.007398 -0.000169 15 H 0.005465 0.364957 -0.027224 -0.013678 -0.000111 -0.046322 16 H 0.364957 0.005465 -0.013678 -0.027224 -0.046323 -0.000111 13 14 15 16 1 C 0.000000 -0.000007 0.000568 0.001885 2 H 0.000000 0.000000 -0.000006 0.000060 3 H -0.000003 -0.000007 0.000005 -0.000882 4 C -0.000007 0.000000 0.001885 0.000568 5 H -0.000007 -0.000003 -0.000882 0.000005 6 H 0.000000 0.000000 0.000060 -0.000006 7 C 0.006712 -0.056290 0.005465 0.364957 8 C -0.056290 0.006712 0.364957 0.005465 9 C 0.364055 -0.044656 -0.027224 -0.013678 10 C -0.044656 0.364054 -0.013678 -0.027224 11 H -0.000169 -0.007398 -0.000111 -0.046323 12 H -0.007398 -0.000169 -0.046322 -0.000111 13 H 0.611713 -0.006810 0.005611 0.000039 14 H -0.006810 0.611713 0.000039 0.005611 15 H 0.005611 0.000039 0.553658 0.004084 16 H 0.000039 0.005611 0.004084 0.553660 Mulliken charges: 1 1 C -0.295522 2 H 0.136479 3 H 0.153028 4 C -0.295522 5 H 0.153027 6 H 0.136479 7 C -0.337469 8 C -0.337471 9 C -0.078962 10 C -0.078962 11 H 0.143348 12 H 0.143347 13 H 0.127209 14 H 0.127209 15 H 0.151892 16 H 0.151890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006015 4 C -0.006016 7 C -0.042232 8 C -0.042232 9 C 0.048247 10 C 0.048247 Electronic spatial extent (au): = 846.6531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2140 Y= 0.0000 Z= 0.0232 Tot= 0.2153 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7376 YY= -34.7975 ZZ= -37.9853 XY= 0.0000 XZ= -3.5855 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2308 YY= 2.7093 ZZ= -0.4785 XY= 0.0000 XZ= -3.5855 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7860 YYY= -0.0001 ZZZ= 0.5845 XYY= -1.0033 XXY= 0.0003 XXZ= -1.0768 XZZ= 3.5444 YZZ= -0.0001 YYZ= 0.6324 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -725.8028 YYYY= -322.7245 ZZZZ= -102.9707 XXXY= 0.0001 XXXZ= -34.0204 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -7.2625 ZZZY= -0.0001 XXYY= -169.7250 XXZZ= -140.7434 YYZZ= -75.0442 XXYZ= -0.0004 YYXZ= -4.1410 ZZXY= -0.0003 N-N= 2.044566322034D+02 E-N=-9.509396541875D+02 KE= 2.322773968477D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.191943 15.876375 2 O -10.191625 15.884007 3 O -10.180659 15.879716 4 O -10.180654 15.879026 5 O -10.175582 15.871958 6 O -10.174666 15.886171 7 O -0.801179 1.524970 8 O -0.748082 1.545104 9 O -0.723785 1.592766 10 O -0.620893 1.353619 11 O -0.575093 1.273288 12 O -0.528695 1.298882 13 O -0.487410 0.958158 14 O -0.453941 0.949555 15 O -0.441364 1.262736 16 O -0.416793 1.278075 17 O -0.413225 1.167381 18 O -0.361810 1.213928 19 O -0.345928 1.203415 20 O -0.343514 1.044340 21 O -0.318997 0.992211 22 O -0.259819 1.053883 23 O -0.226410 1.149134 24 V -0.029782 1.220141 25 V 0.023865 1.223569 26 V 0.097541 1.467695 27 V 0.101487 0.895560 28 V 0.118490 0.998082 29 V 0.136935 0.908567 30 V 0.152373 0.953058 31 V 0.153676 1.012999 32 V 0.169311 1.134413 33 V 0.190383 1.262650 34 V 0.208020 1.245383 35 V 0.209536 1.006769 36 V 0.256385 1.011768 37 V 0.307367 1.253471 38 V 0.335666 1.215053 39 V 0.351473 1.344855 40 V 0.446340 1.416428 41 V 0.450065 1.512509 42 V 0.489244 1.611168 43 V 0.501622 1.571335 44 V 0.535493 1.756226 45 V 0.552610 1.817828 46 V 0.581944 2.233373 47 V 0.594836 1.678616 48 V 0.601978 2.176014 49 V 0.637299 1.921192 50 V 0.643084 2.174542 51 V 0.663860 2.097556 52 V 0.668528 1.971203 53 V 0.685425 2.379524 54 V 0.699431 2.340073 55 V 0.784293 2.195379 56 V 0.786416 2.663454 57 V 0.836908 2.481692 58 V 0.856162 2.710016 59 V 0.872616 2.596692 60 V 0.881793 2.836574 61 V 0.890728 2.809087 62 V 0.895825 2.514335 63 V 0.936398 2.747398 64 V 0.953181 2.716553 65 V 0.995218 2.651731 66 V 1.004054 2.555259 67 V 1.007591 2.384029 68 V 1.064748 2.297783 69 V 1.083597 2.256037 70 V 1.145455 2.314239 71 V 1.178754 2.259087 72 V 1.223684 2.358464 73 V 1.265231 2.373358 74 V 1.342553 2.502880 75 V 1.454148 2.592095 76 V 1.468891 2.659363 77 V 1.501365 2.556346 78 V 1.522266 2.721639 79 V 1.556640 2.655783 80 V 1.661720 2.782225 81 V 1.754128 2.899191 82 V 1.783439 3.067686 83 V 1.846778 2.983582 84 V 1.884214 3.224857 85 V 1.899644 3.133062 86 V 1.958865 3.321624 87 V 2.019013 3.348689 88 V 2.025207 3.497185 89 V 2.095062 3.416233 90 V 2.113702 3.568900 91 V 2.181628 3.370780 92 V 2.212442 3.525241 93 V 2.263531 3.655540 94 V 2.286961 3.516625 95 V 2.292651 3.624950 96 V 2.403836 3.632307 97 V 2.546977 3.842161 98 V 2.551398 3.955105 99 V 2.572874 4.418517 100 V 2.645509 4.384988 101 V 2.721783 4.842004 102 V 2.764395 4.212629 103 V 2.878170 4.806576 104 V 3.088574 4.938909 105 V 4.086698 10.119897 106 V 4.124665 10.125974 107 V 4.189171 10.175259 108 V 4.206695 10.035708 109 V 4.266987 10.003730 110 V 4.476437 10.081255 Total kinetic energy from orbitals= 2.322773968477D+02 1|1| IMPERIAL COLLEGE-CHWS-293|SP|RB3LYP|6-31G(d)|C6H10|ESC14|11-Nov-2 016|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,0,2.28352,0.664201,-0.423979| H,0,3.090445,1.262758,-0.024874|H,0,1.470492,1.257325,-0.8239|C,0,2.28 3866,-0.663164,-0.42394|H,0,1.471148,-1.256735,-0.823828|H,0,3.091103, -1.261278,-0.024801|C,0,-0.853458,1.505118,0.628406|C,0,-0.852723,-1.5 05481,0.628453|C,0,-1.539343,-0.73453,-0.218576|C,0,-1.539673,0.733805 ,-0.218622|H,0,-0.88222,2.584504,0.598643|H,0,-0.880999,-2.584881,0.59 8757|H,0,-2.168947,-1.185416,-0.992059|H,0,-2.169432,1.18436,-0.992172 |H,0,-0.214164,-1.117759,1.410418|H,0,-0.214777,1.117732,1.410438||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-234.5709797|RMSD=1.591e-009|Dipole =-0.0825933,-0.0000165,0.0187494|Quadrupole=-1.0313589,2.0143222,-0.98 29633,-0.0006412,2.7440246,0.0005613|PG=C01 [X(C6H10)]||@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 11 15:38:41 2016.