Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6828. 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 23-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp16 15_ex2_mocyclo.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 -1.2602 -0.72616 0.10418 C -1.2602 0.72617 -0.10418 C -0.11366 1.42504 -0.06432 C 1.19526 0.73148 0.23995 C 1.19526 -0.73148 -0.23995 C -0.11367 -1.42504 0.06432 H -2.2109 -1.22716 0.2727 H -2.2109 1.22716 -0.2727 H -0.1157 2.50622 -0.18494 H 2.03711 1.27215 -0.20838 H 1.36106 -0.76202 -1.33065 H -0.1157 -2.50622 0.18494 H 2.03711 -1.27215 0.20838 H 1.36106 0.76202 1.33065 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260196 -0.726165 0.104181 2 6 0 -1.260196 0.726165 -0.104181 3 6 0 -0.113665 1.425044 -0.064320 4 6 0 1.195265 0.731482 0.239953 5 6 0 1.195265 -0.731482 -0.239953 6 6 0 -0.113665 -1.425044 0.064320 7 1 0 -2.210896 -1.227156 0.272703 8 1 0 -2.210896 1.227156 -0.272703 9 1 0 -0.115699 2.506222 -0.184939 10 1 0 2.037108 1.272153 -0.208380 11 1 0 1.361065 -0.762020 -1.330650 12 1 0 -0.115700 -2.506222 0.184939 13 1 0 2.037108 -1.272154 0.208380 14 1 0 1.361065 0.762020 1.330650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858751 2.479465 1.512252 0.000000 5 C 2.479465 2.858751 2.528784 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528784 1.512252 7 H 1.087760 2.204843 3.397959 3.929283 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929283 9 H 3.441190 2.117781 1.087887 2.246968 3.493477 10 H 3.868228 3.343827 2.161007 1.096371 2.173535 11 H 2.988483 3.254217 2.926032 2.173667 1.103649 12 H 2.117781 3.441190 3.939160 3.493477 2.246968 13 H 3.343827 3.868228 3.460501 2.173535 1.096371 14 H 3.254217 2.988483 2.135502 1.103649 2.173667 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305508 2.456331 0.000000 10 H 3.460501 4.952124 4.248729 2.481543 0.000000 11 H 2.135502 3.942841 4.223148 3.764955 2.419584 12 H 1.087887 2.456331 4.305508 5.026072 4.366395 13 H 2.161007 4.248729 4.952124 4.366395 2.578215 14 H 2.926032 4.223148 3.942841 2.742277 1.756668 11 12 13 14 11 H 0.000000 12 H 2.742277 0.000000 13 H 1.756668 2.481543 0.000000 14 H 3.066792 3.764955 2.419584 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047157 -0.732083 1.260196 2 6 0 -0.047157 0.732083 1.260196 3 6 0 0.047157 1.425715 0.113664 4 6 0 0.296341 0.710510 -1.195265 5 6 0 -0.296341 -0.710510 -1.195265 6 6 0 -0.047157 -1.425715 0.113664 7 1 0 0.176042 -1.244703 2.210897 8 1 0 -0.176042 1.244703 2.210897 9 1 0 0.011335 2.513011 0.115699 10 1 0 -0.108402 1.284541 -2.037108 11 1 0 -1.386092 -0.655784 -1.361065 12 1 0 -0.011335 -2.513011 0.115699 13 1 0 0.108402 -1.284541 -2.037108 14 1 0 1.386092 0.655784 -1.361065 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411526 2.6739976 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.089113564253 -1.383435494687 2.381425904030 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.089113564253 -1.383435494687 2.381425904030 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.089113564253 -1.383435494687 2.381425904030 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.089113564253 -1.383435494687 2.381425904030 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.089113564253 1.383435494687 2.381425904030 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.089113564253 1.383435494687 2.381425904030 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.089113564253 1.383435494687 2.381425904030 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.089113564253 1.383435494687 2.381425904030 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.089113564253 2.694210935747 0.214794738692 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 0.089113564253 2.694210935747 0.214794738692 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 0.089113564253 2.694210935747 0.214794738692 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.089113564253 2.694210935747 0.214794738692 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.560003879663 1.342669384859 -2.258723393573 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 0.560003879663 1.342669384859 -2.258723393573 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 0.560003879663 1.342669384859 -2.258723393573 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.560003879663 1.342669384859 -2.258723393573 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.560003879663 -1.342669384859 -2.258723393573 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 -0.560003879663 -1.342669384859 -2.258723393573 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 -0.560003879663 -1.342669384859 -2.258723393573 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.560003879663 -1.342669384859 -2.258723393573 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.089113564253 -2.694210935747 0.214794738692 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.089113564253 -2.694210935747 0.214794738692 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.089113564253 -2.694210935747 0.214794738692 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.089113564253 -2.694210935747 0.214794738692 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.332671278883 -2.352148468370 4.177988951356 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 0.332671278883 -2.352148468370 4.177988951356 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.332671278883 2.352148468370 4.177988951356 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.332671278883 2.352148468370 4.177988951356 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.021419538846 4.748901720705 0.218639308321 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.021419538846 4.748901720705 0.218639308321 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.204850542533 2.427430598692 -3.849576640891 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.204850542533 2.427430598692 -3.849576640891 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.619334165334 -1.239251477451 -2.572039315965 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 -2.619334165334 -1.239251477451 -2.572039315965 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.021419538846 -4.748901720705 0.218639308321 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 -0.021419538846 -4.748901720705 0.218639308321 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.204850542533 -2.427430598692 -3.849576640891 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 0.204850542533 -2.427430598692 -3.849576640891 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.619334165334 1.239251477451 -2.572039315965 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 2.619334165334 1.239251477451 -2.572039315965 0.1612777588D+00 0.1000000000D+01 There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609054825 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 106 RedAO= T EigKep= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 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. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=24192810. 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) = -233.418916595 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17875 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29945 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40889 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53097 0.55216 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63738 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06331 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90208 1.93357 1.94359 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16096 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17875 1 1 C 1S 0.00112 -0.00184 0.11375 -0.10151 0.69262 2 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 3 2PX 0.00000 -0.00006 0.00003 -0.00002 0.00000 4 2PY -0.00001 -0.00004 0.00003 -0.00019 -0.00008 5 2PZ 0.00011 0.00001 0.00022 -0.00023 -0.00009 6 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 7 3PX 0.00000 -0.00003 -0.00025 0.00020 0.00020 8 3PY -0.00034 0.00139 -0.00026 0.00032 0.00073 9 3PZ -0.00016 -0.00101 -0.00165 0.00203 0.00130 10 4XX -0.00011 -0.00004 -0.00124 0.00107 -0.00676 11 4YY 0.00001 -0.00001 -0.00129 0.00114 -0.00680 12 4ZZ 0.00000 -0.00005 -0.00123 0.00114 -0.00652 13 4XY 0.00000 0.00002 0.00000 0.00000 0.00002 14 4XZ 0.00002 -0.00003 -0.00001 -0.00001 0.00005 15 4YZ 0.00004 0.00000 -0.00007 0.00000 0.00005 16 2 C 1S 0.00112 0.00184 0.11375 0.10151 0.69262 17 2S -0.00011 0.00020 0.00516 0.00470 0.03442 18 2PX 0.00000 -0.00006 -0.00003 -0.00002 0.00000 19 2PY 0.00001 -0.00004 -0.00003 -0.00019 0.00008 20 2PZ 0.00011 -0.00001 0.00022 0.00023 -0.00009 21 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 22 3PX 0.00000 -0.00003 0.00025 0.00020 -0.00020 23 3PY 0.00034 0.00139 0.00026 0.00032 -0.00073 24 3PZ -0.00016 0.00101 -0.00165 -0.00203 0.00130 25 4XX -0.00011 0.00004 -0.00124 -0.00107 -0.00676 26 4YY 0.00001 0.00001 -0.00129 -0.00114 -0.00680 27 4ZZ 0.00000 0.00005 -0.00123 -0.00114 -0.00652 28 4XY 0.00000 -0.00002 0.00000 0.00000 0.00002 29 4XZ -0.00002 -0.00003 0.00001 -0.00001 -0.00005 30 4YZ -0.00004 0.00000 0.00007 0.00000 -0.00005 31 3 C 1S 0.02272 0.02481 0.69232 0.69415 -0.11410 32 2S 0.00084 0.00113 0.03444 0.03453 -0.00615 33 2PX 0.00000 -0.00003 0.00002 0.00004 -0.00001 34 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 35 2PZ 0.00013 0.00007 -0.00007 -0.00010 -0.00020 36 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 37 3PX 0.00025 0.00028 -0.00024 -0.00012 0.00001 38 3PY -0.00133 -0.00173 0.00190 0.00164 -0.00154 39 3PZ -0.00192 -0.00161 -0.00001 0.00002 0.00117 40 4XX -0.00040 -0.00031 -0.00665 -0.00665 0.00096 41 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 42 4ZZ -0.00050 -0.00047 -0.00638 -0.00647 0.00087 43 4XY 0.00006 -0.00005 0.00001 0.00000 -0.00001 44 4XZ 0.00002 0.00006 -0.00002 -0.00004 0.00002 45 4YZ -0.00007 -0.00012 -0.00011 -0.00008 0.00001 46 4 C 1S 0.70173 0.70184 -0.02280 -0.02494 0.00257 47 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 48 2PX 0.00004 -0.00004 0.00001 0.00011 -0.00002 49 2PY 0.00001 -0.00005 0.00006 -0.00014 0.00000 50 2PZ 0.00008 0.00004 -0.00019 -0.00010 -0.00006 51 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 52 3PX -0.00029 0.00117 0.00015 -0.00060 0.00015 53 3PY -0.00110 0.00199 0.00002 0.00061 -0.00005 54 3PZ -0.00104 -0.00116 0.00164 0.00116 -0.00021 55 4XX -0.00636 -0.00616 0.00013 0.00021 -0.00005 56 4YY -0.00659 -0.00608 0.00002 0.00005 0.00001 57 4ZZ -0.00642 -0.00622 -0.00002 0.00001 0.00004 58 4XY -0.00014 0.00004 0.00005 0.00000 -0.00002 59 4XZ 0.00003 0.00006 0.00005 0.00003 -0.00002 60 4YZ -0.00006 -0.00002 -0.00014 -0.00010 0.00004 61 5 C 1S 0.70173 -0.70184 -0.02280 0.02494 0.00257 62 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 63 2PX -0.00004 -0.00004 -0.00001 0.00011 0.00002 64 2PY -0.00001 -0.00005 -0.00006 -0.00014 0.00000 65 2PZ 0.00008 -0.00004 -0.00019 0.00010 -0.00006 66 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 67 3PX 0.00029 0.00117 -0.00015 -0.00060 -0.00015 68 3PY 0.00110 0.00199 -0.00002 0.00061 0.00005 69 3PZ -0.00104 0.00116 0.00164 -0.00116 -0.00021 70 4XX -0.00636 0.00616 0.00013 -0.00021 -0.00005 71 4YY -0.00659 0.00608 0.00002 -0.00005 0.00001 72 4ZZ -0.00642 0.00622 -0.00002 -0.00001 0.00004 73 4XY -0.00014 -0.00004 0.00005 0.00000 -0.00002 74 4XZ -0.00003 0.00006 -0.00005 0.00003 0.00002 75 4YZ 0.00006 -0.00002 0.00014 -0.00010 -0.00004 76 6 C 1S 0.02272 -0.02481 0.69232 -0.69415 -0.11410 77 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 78 2PX 0.00000 -0.00003 -0.00002 0.00004 0.00001 79 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 80 2PZ 0.00013 -0.00007 -0.00007 0.00010 -0.00020 81 3S 0.00313 -0.00423 -0.01049 0.01073 0.00523 82 3PX -0.00025 0.00028 0.00024 -0.00012 -0.00001 83 3PY 0.00133 -0.00173 -0.00190 0.00164 0.00154 84 3PZ -0.00192 0.00161 -0.00001 -0.00002 0.00117 85 4XX -0.00040 0.00031 -0.00665 0.00665 0.00096 86 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 87 4ZZ -0.00050 0.00047 -0.00638 0.00647 0.00087 88 4XY 0.00006 0.00005 0.00001 0.00000 -0.00001 89 4XZ -0.00002 0.00006 0.00002 -0.00004 -0.00002 90 4YZ 0.00007 -0.00012 0.00011 -0.00008 -0.00001 91 7 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 92 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 93 8 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 95 9 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 96 2S 0.00037 0.00020 0.00095 0.00109 0.00008 97 10 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 98 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 99 11 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 100 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 101 12 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 102 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 103 13 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69476 -0.09472 0.10589 0.07316 -0.07804 2 2S 0.03505 0.18077 -0.20690 -0.14546 0.15889 3 2PX -0.00002 -0.00639 0.00343 0.00587 0.00859 4 2PY 0.00030 0.02070 -0.03798 0.08539 -0.09716 5 2PZ -0.00018 -0.05350 -0.00091 0.06342 -0.00987 6 3S -0.01718 0.11808 -0.15158 -0.09248 0.11541 7 3PX 0.00046 -0.00029 -0.00019 -0.00061 0.00581 8 3PY -0.00305 0.00397 -0.00714 0.02175 -0.03073 9 3PZ 0.00370 -0.00463 -0.00865 -0.01138 0.02713 10 4XX -0.00652 -0.01032 0.01058 0.00650 -0.00635 11 4YY -0.00606 0.00310 -0.00545 0.00712 -0.00684 12 4ZZ -0.00623 0.00269 0.00132 -0.00646 0.00334 13 4XY -0.00004 -0.00061 0.00124 -0.00028 0.00006 14 4XZ 0.00000 0.00144 -0.00122 -0.00170 0.00069 15 4YZ 0.00015 0.00037 0.00104 -0.00494 -0.00053 16 2 C 1S -0.69476 -0.09472 0.10589 -0.07316 0.07804 17 2S -0.03505 0.18077 -0.20690 0.14546 -0.15889 18 2PX -0.00002 0.00639 -0.00343 0.00587 0.00859 19 2PY 0.00030 -0.02070 0.03798 0.08539 -0.09716 20 2PZ 0.00018 -0.05350 -0.00091 -0.06342 0.00987 21 3S 0.01718 0.11808 -0.15158 0.09248 -0.11541 22 3PX 0.00046 0.00029 0.00019 -0.00061 0.00581 23 3PY -0.00305 -0.00397 0.00714 0.02175 -0.03073 24 3PZ -0.00370 -0.00463 -0.00865 0.01138 -0.02713 25 4XX 0.00652 -0.01032 0.01058 -0.00650 0.00635 26 4YY 0.00606 0.00310 -0.00545 -0.00712 0.00684 27 4ZZ 0.00623 0.00269 0.00132 0.00646 -0.00334 28 4XY 0.00004 -0.00061 0.00124 0.00028 -0.00006 29 4XZ 0.00000 -0.00144 0.00122 -0.00170 0.00069 30 4YZ 0.00015 -0.00037 -0.00104 -0.00494 -0.00053 31 3 C 1S 0.10187 -0.09271 0.01519 -0.12679 0.01449 32 2S 0.00550 0.17663 -0.02993 0.24689 -0.02807 33 2PX -0.00002 0.00200 0.01141 0.00417 0.03202 34 2PY -0.00014 -0.05494 0.00976 -0.02078 0.00323 35 2PZ 0.00015 0.01119 -0.10978 0.02206 -0.16967 36 3S -0.00799 0.11313 -0.02379 0.19780 -0.04087 37 3PX 0.00003 0.00015 0.00202 0.00088 0.00864 38 3PY 0.00296 -0.00359 0.00211 0.00026 0.00682 39 3PZ -0.00095 -0.00119 -0.01982 -0.00003 -0.04194 40 4XX -0.00087 -0.00986 0.00179 -0.01212 0.00183 41 4YY -0.00076 0.00235 -0.00007 0.00112 0.00001 42 4ZZ -0.00065 0.00303 0.00194 0.00255 0.00213 43 4XY 0.00000 -0.00047 -0.00095 -0.00087 -0.00201 44 4XZ -0.00003 -0.00188 -0.00078 -0.00242 -0.00166 45 4YZ -0.00005 -0.00061 0.00977 -0.00112 0.00832 46 4 C 1S -0.00186 -0.08894 -0.11096 -0.06272 -0.10245 47 2S -0.00027 0.16567 0.21507 0.12107 0.20646 48 2PX 0.00001 -0.01533 -0.01364 0.00467 0.04768 49 2PY 0.00000 -0.01873 -0.03951 0.06379 0.09457 50 2PZ 0.00004 0.03693 -0.02490 0.04252 -0.01910 51 3S 0.00313 0.13094 0.18364 0.10489 0.20506 52 3PX -0.00054 0.00094 -0.00184 0.00324 0.01951 53 3PY -0.00034 -0.00483 -0.00554 0.01359 0.03372 54 3PZ 0.00096 0.00843 -0.01144 0.00690 -0.00975 55 4XX -0.00003 -0.00270 0.00047 -0.00127 0.00259 56 4YY -0.00006 0.00092 0.00297 -0.00590 -0.00939 57 4ZZ -0.00009 0.00171 -0.00510 0.00599 0.00011 58 4XY 0.00004 0.00143 0.00220 -0.00350 -0.00648 59 4XZ -0.00002 -0.00123 0.00127 -0.00105 0.00138 60 4YZ 0.00000 0.00039 -0.00229 0.00395 -0.00324 61 5 C 1S 0.00186 -0.08894 -0.11096 0.06272 0.10245 62 2S 0.00027 0.16567 0.21507 -0.12107 -0.20646 63 2PX 0.00001 0.01533 0.01364 0.00467 0.04768 64 2PY 0.00000 0.01873 0.03951 0.06379 0.09457 65 2PZ -0.00004 0.03693 -0.02490 -0.04252 0.01910 66 3S -0.00313 0.13094 0.18364 -0.10489 -0.20506 67 3PX -0.00054 -0.00094 0.00184 0.00324 0.01951 68 3PY -0.00034 0.00483 0.00554 0.01359 0.03372 69 3PZ -0.00096 0.00843 -0.01144 -0.00690 0.00975 70 4XX 0.00003 -0.00270 0.00047 0.00127 -0.00259 71 4YY 0.00006 0.00092 0.00297 0.00590 0.00939 72 4ZZ 0.00009 0.00171 -0.00510 -0.00599 -0.00011 73 4XY -0.00004 0.00143 0.00220 0.00350 0.00648 74 4XZ -0.00002 0.00123 -0.00127 -0.00105 0.00138 75 4YZ 0.00000 -0.00039 0.00229 0.00395 -0.00324 76 6 C 1S -0.10187 -0.09271 0.01519 0.12679 -0.01449 77 2S -0.00550 0.17663 -0.02993 -0.24689 0.02807 78 2PX -0.00002 -0.00200 -0.01141 0.00417 0.03202 79 2PY -0.00014 0.05494 -0.00976 -0.02078 0.00323 80 2PZ -0.00015 0.01119 -0.10978 -0.02206 0.16967 81 3S 0.00799 0.11313 -0.02379 -0.19780 0.04087 82 3PX 0.00003 -0.00015 -0.00202 0.00088 0.00864 83 3PY 0.00296 0.00359 -0.00211 0.00026 0.00682 84 3PZ 0.00095 -0.00119 -0.01982 0.00003 0.04194 85 4XX 0.00087 -0.00986 0.00179 0.01212 -0.00183 86 4YY 0.00076 0.00235 -0.00007 -0.00112 -0.00001 87 4ZZ 0.00065 0.00303 0.00194 -0.00255 -0.00213 88 4XY 0.00000 -0.00047 -0.00095 0.00087 0.00201 89 4XZ -0.00003 0.00188 0.00078 -0.00242 -0.00166 90 4YZ -0.00005 0.00061 -0.00977 -0.00112 0.00832 91 7 H 1S -0.00029 0.03726 -0.06327 -0.04174 0.07658 92 2S 0.00046 0.00411 -0.01426 -0.00204 0.02253 93 8 H 1S 0.00029 0.03726 -0.06327 0.04174 -0.07658 94 2S -0.00046 0.00411 -0.01426 0.00204 -0.02253 95 9 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 96 2S -0.00021 0.00378 -0.00150 0.01736 -0.00454 97 10 H 1S -0.00007 0.04002 0.07234 0.03993 0.09785 98 2S -0.00016 0.00579 0.01531 0.00891 0.03809 99 11 H 1S 0.00009 0.04333 0.06717 -0.03748 -0.09614 100 2S -0.00010 0.00153 0.01503 -0.00566 -0.03500 101 12 H 1S 0.00006 0.03672 -0.00650 -0.07585 0.00979 102 2S 0.00021 0.00378 -0.00150 -0.01736 0.00454 103 13 H 1S 0.00007 0.04002 0.07234 -0.03993 -0.09785 104 2S 0.00016 0.00579 0.01531 -0.00891 -0.03809 105 14 H 1S -0.00009 0.04333 0.06717 0.03748 0.09614 106 2S 0.00010 0.00153 0.01503 0.00566 0.03500 11 12 13 14 15 O O O O O Eigenvalues -- -0.58239 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S 0.05787 -0.00560 0.06298 -0.02964 -0.00779 2 2S -0.11980 0.01183 -0.13234 0.05836 0.01357 3 2PX -0.00322 0.01799 0.00352 0.07214 0.01069 4 2PY -0.14395 -0.11168 0.06816 -0.02673 -0.22404 5 2PZ -0.13459 0.19485 -0.08085 0.10985 -0.15816 6 3S -0.09809 0.01758 -0.11924 0.09695 0.01674 7 3PX -0.00248 0.00500 0.00202 0.03201 0.00477 8 3PY -0.03547 -0.03550 0.02459 -0.00265 -0.08130 9 3PZ -0.05081 0.06871 -0.05137 0.02026 -0.06039 10 4XX 0.00468 0.00004 0.00415 -0.00320 -0.00095 11 4YY -0.00441 0.00225 0.00878 -0.00347 -0.00370 12 4ZZ 0.00362 0.00226 -0.00445 0.00392 0.00124 13 4XY 0.00203 -0.00074 0.00061 0.00042 0.00047 14 4XZ -0.00034 0.00045 -0.00330 -0.00188 -0.00064 15 4YZ 0.00696 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0.00447 -0.01024 0.02939 -0.00341 45 4YZ -0.04239 0.03108 0.15250 0.00630 0.14890 46 4 C 1S -0.09183 -0.10198 -0.27309 0.21538 -0.24994 47 2S 0.56278 0.45018 1.48974 -1.14853 1.36345 48 2PX -0.00337 -0.01697 -0.01304 -0.00717 0.02560 49 2PY -0.00781 0.06706 -0.01860 0.02502 0.05997 50 2PZ 0.04827 0.04792 -0.01424 0.08877 -0.02109 51 3S 0.30118 0.59238 1.05836 -1.36810 1.65952 52 3PX -0.06488 0.03096 0.04609 -0.06909 -0.02031 53 3PY 0.09161 -0.16343 0.08941 -0.04509 -0.12073 54 3PZ -0.09426 -0.02885 -0.00747 -0.27254 -0.00209 55 4XX -0.35722 -0.38812 -1.05178 0.77585 -0.95063 56 4YY -0.31135 -0.36799 -0.91655 0.78948 -1.06316 57 4ZZ -0.31972 -0.24234 -1.00336 0.93027 -0.91209 58 4XY 0.01163 -0.03305 0.04646 -0.07486 -0.07944 59 4XZ -0.01535 -0.02911 -0.02299 -0.03901 -0.00451 60 4YZ 0.04719 0.07575 0.03192 0.10851 -0.00125 61 5 C 1S -0.09183 0.10198 -0.27309 0.21538 0.24994 62 2S 0.56278 -0.45018 1.48974 -1.14853 -1.36345 63 2PX 0.00337 -0.01697 0.01304 0.00717 0.02560 64 2PY 0.00781 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0.23203 55 4XX -0.88448 56 4YY -1.07577 57 4ZZ -0.99266 58 4XY -0.05131 59 4XZ 0.00897 60 4YZ -0.08224 61 5 C 1S 0.24732 62 2S -1.28129 63 2PX 0.04768 64 2PY 0.01522 65 2PZ 0.05883 66 3S -2.45932 67 3PX -0.17737 68 3PY -0.17753 69 3PZ -0.23203 70 4XX 0.88448 71 4YY 1.07577 72 4ZZ 0.99266 73 4XY 0.05131 74 4XZ 0.00897 75 4YZ -0.08224 76 6 C 1S -0.16089 77 2S 0.92108 78 2PX -0.00010 79 2PY -0.11594 80 2PZ -0.09238 81 3S 1.89205 82 3PX -0.03321 83 3PY 0.49631 84 3PZ -0.06217 85 4XX -0.57291 86 4YY -0.65504 87 4ZZ -0.91519 88 4XY -0.00964 89 4XZ -0.06729 90 4YZ -0.01350 91 7 H 1S -0.06611 92 2S 0.04924 93 8 H 1S 0.06611 94 2S -0.04924 95 9 H 1S -0.03558 96 2S 0.08995 97 10 H 1S -0.00601 98 2S -0.30359 99 11 H 1S 0.03138 100 2S 0.22426 101 12 H 1S 0.03558 102 2S -0.08995 103 13 H 1S 0.00601 104 2S 0.30359 105 14 H 1S -0.03138 106 2S -0.22426 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05262 2 2S -0.06340 0.32805 3 2PX 0.00036 -0.00116 0.33715 4 2PY 0.00384 -0.00249 -0.00079 0.40743 5 2PZ 0.00157 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4XX -0.02382 41 4YY 0.01460 42 4ZZ 0.00014 43 4XY 0.00175 44 4XZ 0.00632 45 4YZ 0.00964 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.71084 49 2PY 0.69467 50 2PZ 0.70624 51 3S 0.59795 52 3PX 0.33042 53 3PY 0.25811 54 3PZ 0.30105 55 4XX 0.00714 56 4YY -0.00295 57 4ZZ 0.00163 58 4XY 0.00512 59 4XZ 0.00515 60 4YZ 0.01098 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.71084 64 2PY 0.69467 65 2PZ 0.70624 66 3S 0.59795 67 3PX 0.33042 68 3PY 0.25811 69 3PZ 0.30105 70 4XX 0.00714 71 4YY -0.00295 72 4ZZ 0.00163 73 4XY 0.00512 74 4XZ 0.00515 75 4YZ 0.01098 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.56450 79 2PY 0.74021 80 2PZ 0.74277 81 3S 0.53292 82 3PX 0.41934 83 3PY 0.23158 84 3PZ 0.18346 85 4XX -0.02382 86 4YY 0.01460 87 4ZZ 0.00014 88 4XY 0.00175 89 4XZ 0.00632 90 4YZ 0.00964 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53050 98 2S 0.32998 99 11 H 1S 0.52574 100 2S 0.32476 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826539 0.435985 -0.032209 -0.027370 -0.035439 0.665104 2 C 0.435985 4.826539 0.665104 -0.035439 -0.027370 -0.032209 3 C -0.032209 0.665104 4.934257 0.371968 -0.028042 -0.039854 4 C -0.027370 -0.035439 0.371968 5.031043 0.372942 -0.028042 5 C -0.035439 -0.027370 -0.028042 0.372942 5.031043 0.371968 6 C 0.665104 -0.032209 -0.039854 -0.028042 0.371968 4.934257 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035829 0.361439 -0.051527 0.003777 0.000278 10 H 0.000777 0.003142 -0.029604 0.364904 -0.032909 0.003799 11 H -0.007369 0.003809 0.001472 -0.036899 0.359875 -0.041263 12 H -0.035829 0.005068 0.000278 0.003777 -0.051527 0.361439 13 H 0.003142 0.000777 0.003799 -0.032909 0.364904 -0.029604 14 H 0.003809 -0.007369 -0.041263 0.359875 -0.036899 0.001472 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.000777 -0.007369 -0.035829 2 C -0.047882 0.361585 -0.035829 0.003142 0.003809 0.005068 3 C 0.005827 -0.050021 0.361439 -0.029604 0.001472 0.000278 4 C -0.000093 0.006482 -0.051527 0.364904 -0.036899 0.003777 5 C 0.006482 -0.000093 0.003777 -0.032909 0.359875 -0.051527 6 C -0.050021 0.005827 0.000278 0.003799 -0.041263 0.361439 7 H 0.614978 -0.005102 -0.000167 0.000009 -0.000178 -0.008025 8 H -0.005102 0.614978 -0.008025 -0.000148 0.000007 -0.000167 9 H -0.000167 -0.008025 0.600688 -0.004162 0.000035 0.000013 10 H 0.000009 -0.000148 -0.004162 0.599611 -0.006978 -0.000140 11 H -0.000178 0.000007 0.000035 -0.006978 0.606491 0.002542 12 H -0.008025 -0.000167 0.000013 -0.000140 0.002542 0.600688 13 H -0.000148 0.000009 -0.000140 -0.000082 -0.037743 -0.004162 14 H 0.000007 -0.000178 0.002542 -0.037743 0.006698 0.000035 13 14 1 C 0.003142 0.003809 2 C 0.000777 -0.007369 3 C 0.003799 -0.041263 4 C -0.032909 0.359875 5 C 0.364904 -0.036899 6 C -0.029604 0.001472 7 H -0.000148 0.000007 8 H 0.000009 -0.000178 9 H -0.000140 0.002542 10 H -0.000082 -0.037743 11 H -0.037743 0.006698 12 H -0.004162 0.000035 13 H 0.599611 -0.006978 14 H -0.006978 0.606491 Mulliken charges: 1 1 C -0.115909 2 C -0.115909 3 C -0.123148 4 C -0.298711 5 C -0.298711 6 C -0.123148 7 H 0.122730 8 H 0.122730 9 H 0.126012 10 H 0.139524 11 H 0.149502 12 H 0.126012 13 H 0.139524 14 H 0.149502 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006821 2 C 0.006821 3 C 0.002864 4 C -0.009685 5 C -0.009685 6 C 0.002864 Electronic spatial extent (au): = 508.2423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3775 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5959 YY= -34.5310 ZZ= -34.2387 XY= -0.0858 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8074 YY= 1.2576 ZZ= 1.5498 XY= -0.0858 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8051 XYY= 0.0000 XXY= 0.0000 XXZ= -2.7481 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1270 XYZ= -0.4691 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9846 YYYY= -293.0157 ZZZZ= -305.8889 XXXY= -9.2072 XXXZ= 0.0000 YYYX= -11.3429 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6814 XXZZ= -65.9169 YYZZ= -101.4077 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.8342 N-N= 2.185609054825D+02 E-N=-9.769112121148D+02 KE= 2.310702779900D+02 Symmetry A KE= 1.181161345304D+02 Symmetry B KE= 1.129541434596D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181284 15.879026 4 O -10.181280 15.879186 5 O -10.178745 15.878826 6 O -10.178429 15.886178 7 O -0.830317 1.419629 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500404 0.933229 13 O -0.482852 1.204783 14 O -0.437429 1.017479 15 O -0.414273 1.375258 16 O -0.409563 1.201253 17 O -0.385825 1.195929 18 O -0.364717 1.090228 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299445 1.035169 22 O -0.205541 1.185833 23 V -0.017106 1.275048 24 V 0.087414 1.264754 25 V 0.097599 0.948806 26 V 0.139796 0.930364 27 V 0.141214 1.058672 28 V 0.153443 0.988456 29 V 0.168560 1.270642 30 V 0.173890 1.208531 31 V 0.194520 1.184215 32 V 0.212149 1.077905 33 V 0.234541 1.426757 34 V 0.256379 1.641254 35 V 0.269877 1.467277 36 V 0.342130 1.413708 37 V 0.408895 1.816896 38 V 0.482372 1.628605 39 V 0.487834 1.517308 40 V 0.530971 1.953132 41 V 0.552161 1.763347 42 V 0.582335 1.938951 43 V 0.586189 2.105775 44 V 0.601588 2.225651 45 V 0.608770 2.045142 46 V 0.637385 2.140981 47 V 0.643076 2.561523 48 V 0.648332 1.998522 49 V 0.661960 2.269031 50 V 0.724547 2.229223 51 V 0.734608 2.176101 52 V 0.765698 2.541472 53 V 0.833979 2.578703 54 V 0.850221 2.671698 55 V 0.851674 2.756101 56 V 0.865268 2.638508 57 V 0.876678 2.647926 58 V 0.909483 2.725658 59 V 0.912473 2.524909 60 V 0.943349 2.608218 61 V 0.952761 2.654464 62 V 0.964984 2.506155 63 V 1.063314 2.192685 64 V 1.066503 2.232251 65 V 1.086373 2.133937 66 V 1.166672 2.259553 67 V 1.250757 2.325902 68 V 1.345359 2.443750 69 V 1.385948 2.442053 70 V 1.410978 2.481268 71 V 1.508578 2.637382 72 V 1.517438 2.712554 73 V 1.578982 2.734066 74 V 1.598496 2.740595 75 V 1.703701 2.741709 76 V 1.727591 3.076560 77 V 1.852886 3.098461 78 V 1.861001 3.120668 79 V 1.902085 3.181701 80 V 1.933571 3.448197 81 V 1.943594 3.337598 82 V 2.007150 3.402471 83 V 2.036409 3.319204 84 V 2.054973 3.426334 85 V 2.181405 3.483692 86 V 2.187770 3.600057 87 V 2.226551 3.577725 88 V 2.238289 3.487726 89 V 2.327946 3.649375 90 V 2.383351 3.764996 91 V 2.389472 3.743273 92 V 2.520274 3.898880 93 V 2.530305 4.099592 94 V 2.559966 3.895595 95 V 2.609144 4.085040 96 V 2.679316 4.302161 97 V 2.691859 4.552064 98 V 2.744466 4.443220 99 V 2.945960 4.824674 100 V 3.174899 4.902443 101 V 4.099208 10.157299 102 V 4.160964 10.201533 103 V 4.172066 10.226326 104 V 4.373298 10.217893 105 V 4.386615 10.231129 106 V 4.602416 10.324147 Total kinetic energy from orbitals= 2.310702779900D+02 1|1| IMPERIAL COLLEGE-CHWS-293|SP|RB3LYP|6-31G(d)|C6H8|FP1615|23-Feb-2 018|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,0,-1.26019627,-0.72616464,0.1 0418073|C,0,-1.26019603,0.72616504,-0.10418075|C,0,-0.11366456,1.42504 385,-0.06432032|C,0,1.1952649,0.73148157,0.23995309|C,0,1.19526465,-0. 73148195,-0.23995309|C,0,-0.11366502,-1.42504382,0.06432033|H,0,-2.210 89646,-1.2271556,0.27270259|H,0,-2.21089605,1.22715633,-0.27270257|H,0 ,-0.11569908,2.50622185,-0.18493929|H,0,2.03710815,1.27215348,-0.20838 021|H,0,1.36106463,-0.76202008,-1.33064959|H,0,-0.11569988,-2.50622181 ,0.1849394|H,0,2.03710776,-1.27215415,0.20838013|H,0,1.36106496,0.7620 197,1.33064958||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189166|RMS D=5.179e-009|Dipole=0.1485052,0.,0.|Quadrupole=1.1522662,0.9066061,-2. 0588723,0.,0.,-0.2982804|PG=C02 [X(C6H8)]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:16:29 2018.