Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4884. 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. 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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 14-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 1\FINAL FIL ES\exercise1_diene_energy_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; -------------------------- exercise1_diene_energy_mos -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.53858 -0.4778 -0.10216 C 1.5386 -0.47776 0.10216 C 0.71938 0.54312 -0.15224 C -0.71944 0.54311 0.15224 H -2.59603 -0.45757 0.11698 H 2.59607 -0.45748 -0.11718 H 1.08528 1.47007 -0.60319 H -1.08539 1.47001 0.60325 H -1.21356 -1.40456 -0.55414 H 1.21385 -1.40452 0.55426 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538579 -0.477801 -0.102163 2 6 0 1.538601 -0.477756 0.102164 3 6 0 0.719379 0.543124 -0.152238 4 6 0 -0.719438 0.543106 0.152239 5 1 0 -2.596026 -0.457567 0.116984 6 1 0 2.596065 -0.457475 -0.117175 7 1 0 1.085280 1.470074 -0.603185 8 1 0 -1.085385 1.470013 0.603247 9 1 0 -1.213559 -1.404557 -0.554142 10 1 0 1.213851 -1.404524 0.554259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083956 0.000000 3 C 2.478542 1.333432 0.000000 4 C 1.333403 2.478590 1.470680 0.000000 5 H 1.080106 4.134703 3.473582 2.127010 0.000000 6 H 4.134721 1.080163 2.127059 3.473659 5.197369 7 H 3.306036 2.120627 1.093834 2.164935 4.217399 8 H 2.120605 3.306084 2.164960 1.093838 2.496808 9 H 1.081110 2.977261 2.773308 2.129911 1.805108 10 H 2.977512 1.081088 2.130017 2.773534 3.950076 6 7 8 9 10 6 H 0.000000 7 H 2.496822 0.000000 8 H 4.217498 2.483398 0.000000 9 H 3.949828 3.681110 3.101472 0.000000 10 H 1.805060 3.101535 3.681284 2.668496 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.538579 -0.477801 -0.102163 2 6 0 1.538601 -0.477756 0.102164 3 6 0 0.719379 0.543124 -0.152238 4 6 0 -0.719438 0.543106 0.152239 5 1 0 -2.596026 -0.457567 0.116984 6 1 0 2.596065 -0.457475 -0.117175 7 1 0 1.085280 1.470074 -0.603185 8 1 0 -1.085385 1.470013 0.603247 9 1 0 -1.213559 -1.404557 -0.554142 10 1 0 1.213851 -1.404524 0.554259 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5201490 5.5935579 4.6166864 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.907493208834 -0.902913119942 -0.193060090914 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 -2.907493208834 -0.902913119942 -0.193060090914 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 -2.907493208834 -0.902913119942 -0.193060090914 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.907493208834 -0.902913119942 -0.193060090914 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.907534252760 -0.902828166384 0.193061980640 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 2.907534252760 -0.902828166384 0.193061980640 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 2.907534252760 -0.902828166384 0.193061980640 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.907534252760 -0.902828166384 0.193061980640 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.359429058633 1.026355470551 -0.287688127018 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 1.359429058633 1.026355470551 -0.287688127018 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 1.359429058633 1.026355470551 -0.287688127018 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.359429058633 1.026355470551 -0.287688127018 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.359541026708 1.026321494812 0.287690016744 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 -1.359541026708 1.026321494812 0.287690016744 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 -1.359541026708 1.026321494812 0.287690016744 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.359541026708 1.026321494812 0.287690016744 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.905778438322 -0.864676372462 0.221067721929 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.905778438322 -0.864676372462 0.221067721929 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.905851608701 -0.864502659590 -0.221428659621 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 4.905851608701 -0.864502659590 -0.221428659621 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 2.050881765721 2.778037099427 -1.139854457465 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 2.050881765721 2.778037099427 -1.139854457465 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.051080610521 2.777921885470 1.139971620485 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -2.051080610521 2.777921885470 1.139971620485 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -2.293294446457 -2.654228160835 -1.047176618730 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -2.293294446457 -2.654228160835 -1.047176618730 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 2.293845665772 -2.654165866229 1.047397716687 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 2.293845665772 -2.654165866229 1.047397716687 0.1612777588D+00 0.1000000000D+01 There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.9072388229 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 72 RedAO= T EigKep= 3.93D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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=4386218. 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) = -155.984475240 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19185 -10.19153 -10.18002 -10.18001 -0.80050 Alpha occ. eigenvalues -- -0.72326 -0.61668 -0.53159 -0.48186 -0.43590 Alpha occ. eigenvalues -- -0.42513 -0.37418 -0.33987 -0.29625 -0.23580 Alpha virt. eigenvalues -- -0.01264 0.06198 0.11759 0.13474 0.15027 Alpha virt. eigenvalues -- 0.16729 0.18754 0.21572 0.32454 0.33727 Alpha virt. eigenvalues -- 0.39774 0.48881 0.53756 0.53994 0.56741 Alpha virt. eigenvalues -- 0.58472 0.64748 0.65803 0.66467 0.68815 Alpha virt. eigenvalues -- 0.69420 0.84497 0.84587 0.87424 0.88983 Alpha virt. eigenvalues -- 0.90022 0.95570 0.95662 0.97151 1.09844 Alpha virt. eigenvalues -- 1.13804 1.16628 1.24844 1.49936 1.50172 Alpha virt. eigenvalues -- 1.56757 1.65916 1.77902 1.78473 1.92292 Alpha virt. eigenvalues -- 1.96890 2.01159 2.09708 2.12026 2.20113 Alpha virt. eigenvalues -- 2.25870 2.37361 2.44320 2.49601 2.65331 Alpha virt. eigenvalues -- 2.71180 2.83775 3.03650 4.10072 4.13651 Alpha virt. eigenvalues -- 4.22954 4.43656 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19185 -10.19153 -10.18002 -10.18001 -0.80050 1 1 C 1S 0.02547 0.02696 -0.08174 0.98863 -0.09252 2 2S 0.00073 0.00109 -0.00406 0.04916 0.17666 3 2PX -0.00023 -0.00010 -0.00004 0.00003 0.05324 4 2PY -0.00021 -0.00021 -0.00001 0.00004 0.05194 5 2PZ 0.00002 -0.00010 0.00000 0.00003 0.01112 6 3S 0.00368 0.00286 0.00115 -0.01326 0.12808 7 3PX 0.00165 0.00081 0.00021 -0.00057 0.00702 8 3PY 0.00119 0.00042 0.00028 -0.00074 0.00276 9 3PZ -0.00005 0.00013 0.00008 -0.00020 0.00082 10 4XX -0.00037 -0.00040 0.00076 -0.00935 0.00222 11 4YY -0.00039 -0.00052 0.00079 -0.00931 0.00175 12 4ZZ -0.00041 -0.00030 0.00079 -0.00971 -0.00834 13 4XY 0.00001 -0.00009 0.00000 0.00021 0.00525 14 4XZ -0.00002 0.00001 0.00001 -0.00002 -0.00050 15 4YZ 0.00000 -0.00010 -0.00001 0.00018 0.00447 16 2 C 1S 0.02592 -0.02652 0.98863 0.08179 -0.09250 17 2S 0.00075 -0.00108 0.04915 0.00407 0.17663 18 2PX 0.00023 -0.00009 -0.00003 0.00004 -0.05324 19 2PY -0.00022 0.00021 0.00004 0.00000 0.05193 20 2PZ -0.00001 -0.00010 -0.00003 0.00000 -0.01112 21 3S 0.00373 -0.00279 -0.01327 -0.00105 0.12806 22 3PX -0.00166 0.00078 0.00059 -0.00012 -0.00702 23 3PY 0.00119 -0.00040 -0.00078 0.00015 0.00276 24 3PZ 0.00005 0.00013 0.00021 -0.00005 -0.00082 25 4XX -0.00038 0.00040 -0.00934 -0.00079 0.00222 26 4YY -0.00040 0.00052 -0.00931 -0.00075 0.00175 27 4ZZ -0.00042 0.00030 -0.00971 -0.00081 -0.00834 28 4XY -0.00001 -0.00009 -0.00021 -0.00004 -0.00525 29 4XZ -0.00002 -0.00001 -0.00002 0.00001 -0.00050 30 4YZ 0.00000 -0.00010 -0.00018 -0.00002 -0.00447 31 3 C 1S 0.70732 -0.69563 -0.03750 -0.00240 -0.13497 32 2S 0.03508 -0.03471 -0.00234 -0.00030 0.26117 33 2PX 0.00006 0.00031 -0.00026 -0.00001 -0.02699 34 2PY -0.00003 0.00007 0.00035 0.00006 -0.04166 35 2PZ 0.00001 -0.00011 -0.00010 0.00000 0.02057 36 3S -0.00841 0.01275 0.00467 0.00039 0.17698 37 3PX -0.00092 -0.00229 0.00147 -0.00018 -0.00670 38 3PY 0.00103 -0.00093 -0.00161 0.00001 0.00330 39 3PZ -0.00053 0.00068 0.00036 0.00008 -0.00141 40 4XX -0.00689 0.00610 0.00006 0.00008 0.00499 41 4YY -0.00667 0.00634 0.00010 -0.00001 -0.00073 42 4ZZ -0.00687 0.00660 0.00023 -0.00004 -0.01188 43 4XY -0.00008 0.00023 0.00007 0.00004 -0.00224 44 4XZ 0.00008 0.00008 0.00001 -0.00003 -0.00311 45 4YZ -0.00013 0.00006 0.00005 0.00003 -0.00547 46 4 C 1S 0.69551 0.70745 0.00379 -0.03738 -0.13498 47 2S 0.03449 0.03529 0.00009 -0.00236 0.26119 48 2PX -0.00006 0.00031 -0.00003 0.00026 0.02698 49 2PY -0.00002 -0.00007 0.00000 0.00036 -0.04168 50 2PZ -0.00001 -0.00011 -0.00001 0.00010 -0.02057 51 3S -0.00819 -0.01289 -0.00039 0.00467 0.17699 52 3PX 0.00096 -0.00227 0.00042 -0.00142 0.00670 53 3PY 0.00102 0.00095 0.00028 -0.00158 0.00330 54 3PZ 0.00052 0.00069 -0.00002 -0.00036 0.00141 55 4XX -0.00678 -0.00621 0.00007 0.00007 0.00499 56 4YY -0.00656 -0.00645 -0.00002 0.00009 -0.00073 57 4ZZ -0.00676 -0.00671 -0.00007 0.00022 -0.01188 58 4XY 0.00007 0.00024 -0.00003 -0.00008 0.00225 59 4XZ 0.00008 -0.00008 -0.00003 0.00001 -0.00311 60 4YZ 0.00013 0.00006 -0.00002 -0.00006 0.00547 61 5 H 1S -0.00003 -0.00005 0.00004 -0.00033 0.04045 62 2S 0.00045 -0.00011 -0.00007 0.00222 0.00638 63 6 H 1S -0.00003 0.00005 -0.00034 -0.00002 0.04044 64 2S 0.00045 0.00012 0.00220 0.00029 0.00637 65 7 H 1S -0.00034 0.00016 -0.00005 0.00000 0.06385 66 2S 0.00134 -0.00106 -0.00005 0.00004 0.00767 67 8 H 1S -0.00034 -0.00017 0.00001 -0.00005 0.06386 68 2S 0.00132 0.00109 0.00005 -0.00004 0.00767 69 9 H 1S -0.00016 -0.00001 -0.00002 -0.00033 0.04560 70 2S -0.00013 -0.00037 0.00002 0.00218 0.00750 71 10 H 1S -0.00016 0.00001 -0.00032 -0.00007 0.04559 72 2S -0.00013 0.00037 0.00215 0.00038 0.00749 6 7 8 9 10 O O O O O Eigenvalues -- -0.72326 -0.61668 -0.53159 -0.48186 -0.43590 1 1 C 1S 0.13065 -0.10694 0.05872 0.00941 -0.00423 2 2S -0.25311 0.21220 -0.11986 -0.02100 0.01029 3 2PX -0.02706 -0.05027 0.07954 0.21152 0.09482 4 2PY -0.05330 -0.05822 0.17436 -0.06051 0.26989 5 2PZ -0.01479 -0.00932 0.06319 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-0.07750 -0.08528 0.19248 61 62 63 64 65 V V V V V Eigenvalues -- 2.25870 2.37361 2.44320 2.49601 2.65331 1 1 C 1S -0.02515 -0.02251 -0.03057 0.03688 -0.00709 2 2S -0.16794 -0.10970 -0.03031 0.03671 0.10034 3 2PX -0.01505 -0.00103 0.12177 -0.10083 0.06969 4 2PY -0.04595 0.07490 0.10074 -0.11586 0.13664 5 2PZ -0.01878 -0.05720 0.11409 -0.03159 0.01339 6 3S 0.99402 0.59011 0.95247 -1.41680 0.08828 7 3PX 0.17307 0.31820 0.49333 -0.47209 0.26825 8 3PY 0.00241 0.30484 0.20288 -0.22023 -0.06527 9 3PZ -0.13567 -0.12608 0.10325 -0.05525 -0.11946 10 4XX 0.08076 -0.09919 0.00419 -0.35068 -0.55298 11 4YY 0.16211 0.42715 -0.00323 0.11491 0.60945 12 4ZZ -0.26546 -0.36333 -0.03743 0.31565 -0.04907 13 4XY -0.27879 0.32688 0.24640 -0.17035 -0.00433 14 4XZ -0.39603 -0.29729 0.32489 0.01077 0.05079 15 4YZ 0.24784 -0.23935 0.52720 -0.14761 0.17580 16 2 C 1S -0.02516 0.02250 -0.03059 -0.03687 -0.00711 17 2S -0.16800 0.10966 -0.03035 -0.03672 0.10039 18 2PX 0.01508 -0.00105 -0.12182 -0.10084 -0.06971 19 2PY -0.04600 -0.07489 0.10073 0.11582 0.13662 20 2PZ 0.01880 -0.05720 -0.11404 -0.03156 -0.01338 21 3S 0.99384 -0.58979 0.95296 1.41638 0.08856 22 3PX -0.17293 0.31800 -0.49347 -0.47181 -0.26817 23 3PY 0.00246 -0.30479 0.20303 0.22025 -0.06525 24 3PZ 0.13565 -0.12607 -0.10325 -0.05529 0.11947 25 4XX 0.08066 0.09914 0.00428 0.35076 -0.55289 26 4YY 0.16214 -0.42708 -0.00316 -0.11504 0.60938 27 4ZZ -0.26548 0.36329 -0.03763 -0.31557 -0.04918 28 4XY 0.27851 0.32688 -0.24654 -0.17039 0.00419 29 4XZ -0.39599 0.29733 0.32486 -0.01085 0.05086 30 4YZ -0.24795 -0.23946 -0.52720 -0.14742 -0.17590 31 3 C 1S 0.01696 -0.00325 0.00885 0.09007 0.00454 32 2S 0.41476 0.15279 0.05039 0.21587 0.04064 33 2PX -0.11502 0.12729 -0.25217 0.14188 -0.26482 34 2PY -0.15734 -0.15124 0.20006 0.11437 0.10495 35 2PZ 0.04563 0.11737 0.01240 -0.03611 0.03095 36 3S -0.77276 0.40096 -0.71498 -3.08794 -0.14354 37 3PX -0.09060 0.11514 -0.04428 0.88137 0.15940 38 3PY 0.29895 -0.07649 0.48245 0.75199 0.12062 39 3PZ -0.29439 0.20129 -0.10713 -0.39022 -0.05925 40 4XX -0.13524 0.13267 -0.00591 -0.40453 -0.48438 41 4YY 0.05544 -0.27903 -0.26200 -0.16930 0.31388 42 4ZZ 0.11680 0.21666 0.15725 0.63388 0.18760 43 4XY -0.03535 0.04708 0.25297 -0.17468 0.21344 44 4XZ 0.30436 0.29326 0.45858 0.28216 -0.34268 45 4YZ 0.36817 -0.38889 -0.28385 0.34883 -0.11765 46 4 C 1S 0.01696 0.00325 0.00884 -0.09007 0.00452 47 2S 0.41491 -0.15275 0.05036 -0.21599 0.04064 48 2PX 0.11499 0.12737 0.25211 0.14177 0.26485 49 2PY -0.15745 0.15126 0.20002 -0.11440 0.10492 50 2PZ -0.04564 0.11738 -0.01242 -0.03608 -0.03094 51 3S -0.77305 -0.40117 -0.71439 3.08822 -0.14321 52 3PX 0.09068 0.11509 0.04425 0.88150 -0.15936 53 3PY 0.29928 0.07665 0.48225 -0.75224 0.12054 54 3PZ 0.29446 0.20138 0.10703 -0.39032 0.05922 55 4XX -0.13517 -0.13265 -0.00589 0.40467 -0.48433 56 4YY 0.05540 0.27899 -0.26196 0.16928 0.31392 57 4ZZ 0.11685 -0.21667 0.15718 -0.63397 0.18749 58 4XY 0.03514 0.04705 -0.25303 -0.17462 -0.21353 59 4XZ 0.30432 -0.29305 0.45860 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0.00326 6 3S -1.49645 1.27855 0.52666 0.32411 1.12109 7 3PX -0.39704 0.24582 0.41057 -0.25671 0.01292 8 3PY -0.72999 0.78619 0.03055 -0.11936 0.01224 9 3PZ -0.14726 0.33637 -0.03345 0.03860 -0.01411 10 4XX -0.26677 0.22562 -0.43063 -0.80631 -1.24549 11 4YY -0.14734 0.05596 0.45551 -0.80210 -1.20864 12 4ZZ 0.44676 -0.20144 -0.02540 -0.78814 -1.19917 13 4XY -0.62544 0.57091 0.06608 0.01901 -0.03501 14 4XZ -0.00737 0.18448 0.11583 0.01992 -0.00837 15 4YZ 0.01588 0.10758 0.30587 -0.01515 -0.00152 16 2 C 1S 0.04822 0.02702 0.01511 -0.20266 0.31035 17 2S -0.19462 -0.19611 -0.12817 1.45809 -1.99280 18 2PX 0.30907 0.31634 0.09003 -0.07287 -0.03024 19 2PY -0.37423 -0.34529 -0.22312 0.06717 0.01254 20 2PZ 0.05855 0.09529 0.07411 -0.00091 0.00326 21 3S -1.49660 -1.27826 -0.52684 0.32459 -1.12094 22 3PX 0.39714 0.24589 0.41050 0.25666 0.01297 23 3PY -0.73018 -0.78608 -0.03051 -0.11932 -0.01226 24 3PZ 0.14738 0.33638 -0.03349 -0.03862 -0.01413 25 4XX -0.26686 -0.22563 0.43063 -0.80676 1.24517 26 4YY -0.14726 -0.05585 -0.45547 -0.80259 1.20836 27 4ZZ 0.44674 0.20136 0.02548 -0.78862 1.19889 28 4XY 0.62551 0.57071 0.06618 -0.01899 -0.03501 29 4XZ -0.00739 -0.18444 -0.11587 0.01991 0.00837 30 4YZ -0.01590 0.10752 0.30592 0.01516 -0.00152 31 3 C 1S -0.04237 -0.00135 -0.07866 -0.26188 0.12680 32 2S 0.17227 0.20026 0.30362 1.68045 -0.85350 33 2PX 0.22895 0.43328 -0.08462 0.00887 -0.16105 34 2PY -0.35653 -0.31547 -0.09105 -0.03864 0.10870 35 2PZ 0.10531 0.05225 0.07708 0.01377 -0.01611 36 3S 1.50030 0.03026 1.52094 0.75142 -0.32622 37 3PX 0.61381 1.46555 -0.47714 0.02714 0.23633 38 3PY -0.58219 -0.71117 -0.36215 -0.08767 -0.04303 39 3PZ 0.23939 -0.13312 0.21738 0.08131 -0.00371 40 4XX -0.01435 -0.48182 0.59694 -0.90852 0.53708 41 4YY 0.34908 0.58591 -0.49332 -1.00326 0.39378 42 4ZZ -0.28845 -0.10484 -0.43418 -1.00898 0.50381 43 4XY -0.44561 -0.65819 -0.58465 -0.03235 0.05022 44 4XZ 0.30565 0.24513 -0.14447 -0.03333 -0.04156 45 4YZ -0.41704 -0.09259 0.14857 0.00569 0.02627 46 4 C 1S 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0.10006 -0.02422 -0.05903 -0.18448 0.06491 67 8 H 1S -0.11878 -0.00483 -0.26251 0.12444 0.04275 68 2S 0.10007 0.02421 0.05903 -0.18444 -0.06499 69 9 H 1S -0.11038 0.13491 -0.25322 0.12150 0.09188 70 2S -0.04069 0.18487 -0.00827 -0.15582 -0.25751 71 10 H 1S -0.11042 -0.13487 0.25331 0.12155 -0.09187 72 2S -0.04080 -0.18491 0.00827 -0.15592 0.25749 71 72 V V Eigenvalues -- 4.22954 4.43656 1 1 C 1S -0.26676 -0.12615 2 2S 1.54389 0.74030 3 2PX -0.15355 -0.14268 4 2PY -0.17626 -0.21874 5 2PZ -0.03101 -0.06895 6 3S 1.58578 0.94612 7 3PX 0.19689 0.02959 8 3PY 0.08587 0.05562 9 3PZ -0.02194 0.02919 10 4XX -1.09867 -0.55710 11 4YY -1.15812 -0.71999 12 4ZZ -0.99753 -0.45974 13 4XY -0.16070 -0.16972 14 4XZ -0.03912 -0.04053 15 4YZ -0.03871 -0.11288 16 2 C 1S -0.26675 0.12614 17 2S 1.54387 -0.74034 18 2PX 0.15355 -0.14268 19 2PY -0.17623 0.21871 20 2PZ 0.03101 -0.06894 21 3S 1.58558 -0.94604 22 3PX -0.19680 0.02955 23 3PY 0.08584 -0.05560 24 3PZ 0.02193 0.02919 25 4XX -1.09863 0.55710 26 4YY -1.15808 0.71999 27 4ZZ -0.99750 0.45974 28 4XY 0.16069 -0.16973 29 4XZ -0.03912 0.04055 30 4YZ 0.03871 -0.11289 31 3 C 1S 0.22435 -0.30759 32 2S -1.22057 1.89439 33 2PX 0.16995 0.04204 34 2PY -0.20811 0.17780 35 2PZ 0.04700 -0.08455 36 3S -1.18371 1.80352 37 3PX -0.13721 -0.15865 38 3PY 0.21424 -0.10806 39 3PZ -0.08846 0.05303 40 4XX 0.84169 -1.61037 41 4YY 0.99156 -1.29652 42 4ZZ 0.83840 -1.14699 43 4XY -0.15257 0.21197 44 4XZ 0.07828 0.05546 45 4YZ -0.07934 0.01706 46 4 C 1S 0.22435 0.30759 47 2S -1.22052 -1.89436 48 2PX -0.16995 0.04204 49 2PY -0.20815 -0.17782 50 2PZ -0.04700 -0.08455 51 3S -1.18392 -1.80359 52 3PX 0.13716 -0.15865 53 3PY 0.21434 0.10810 54 3PZ 0.08850 0.05302 55 4XX 0.84166 1.61035 56 4YY 0.99159 1.29655 57 4ZZ 0.83840 1.14699 58 4XY 0.15255 0.21198 59 4XZ 0.07828 -0.05546 60 4YZ 0.07935 0.01707 61 5 H 1S 0.08895 0.02094 62 2S -0.22346 -0.17547 63 6 H 1S 0.08892 -0.02092 64 2S -0.22345 0.17546 65 7 H 1S -0.09037 0.05963 66 2S 0.18012 -0.24859 67 8 H 1S -0.09038 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0.03864 0.00578 0.03393 0.00743 -0.00120 66 2S 0.02257 0.00649 0.02998 0.00722 -0.00255 67 8 H 1S -0.00406 -0.00244 -0.00021 -0.00081 0.00001 68 2S -0.01507 -0.00867 -0.00097 -0.00311 -0.00026 69 9 H 1S -0.00063 -0.00065 -0.00042 -0.00003 0.00000 70 2S -0.00427 -0.00272 -0.00071 0.00044 -0.00006 71 10 H 1S -0.00156 -0.00047 -0.00216 -0.00016 -0.00001 72 2S -0.00587 -0.00020 -0.00879 -0.00130 -0.00049 41 42 43 44 45 41 4YY 0.00133 42 4ZZ 0.00007 0.00076 43 4XY 0.00000 0.00000 0.00105 44 4XZ 0.00000 0.00000 0.00000 0.00076 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00073 46 4 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 47 2S -0.00041 -0.00027 0.00000 0.00027 0.00000 48 2PX -0.00102 -0.00057 0.00000 0.00064 0.00000 49 2PY 0.00000 0.00000 0.00150 0.00000 0.00009 50 2PZ -0.00006 0.00003 0.00000 0.00098 0.00000 51 3S -0.00182 -0.00053 0.00000 0.00009 0.00000 52 3PX -0.00158 -0.00036 0.00000 0.00009 0.00000 53 3PY 0.00000 0.00000 0.00048 0.00000 0.00004 54 3PZ -0.00013 -0.00011 0.00000 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0.00000 0.41289 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.34114 51 3S -0.02822 0.19961 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07752 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07460 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.11252 55 4XX -0.00132 -0.00296 0.00000 0.00000 0.00000 56 4YY -0.00148 -0.00031 0.00000 0.00000 0.00000 57 4ZZ -0.00102 -0.00926 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00022 -0.00056 -0.00017 0.00000 62 2S 0.00020 -0.00296 -0.00730 -0.00148 0.00001 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00011 0.00042 0.00004 -0.00001 65 7 H 1S 0.00000 -0.00019 -0.00054 -0.00010 -0.00004 66 2S 0.00020 -0.00319 -0.00767 -0.00167 -0.00089 67 8 H 1S -0.00190 0.03062 0.01142 0.07003 0.01605 68 2S -0.00099 0.01162 0.00785 0.04514 0.01065 69 9 H 1S 0.00000 -0.00023 -0.00004 -0.00059 -0.00008 70 2S 0.00021 -0.00379 0.00008 -0.00814 -0.00123 71 10 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 72 2S 0.00002 -0.00042 -0.00108 0.00010 0.00010 51 52 53 54 55 51 3S 0.20686 52 3PX 0.00000 0.05126 53 3PY 0.00000 0.00000 0.05489 54 3PZ 0.00000 0.00000 0.00000 0.12270 55 4XX -0.00117 0.00000 0.00000 0.00000 0.00143 56 4YY 0.00045 0.00000 0.00000 0.00000 -0.00027 57 4ZZ -0.00560 0.00000 0.00000 0.00000 0.00004 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00188 -0.00073 0.00047 0.00001 0.00013 62 2S -0.00508 -0.00559 0.00053 0.00002 0.00108 63 6 H 1S 0.00009 0.00023 -0.00001 0.00000 0.00000 64 2S 0.00133 0.00285 0.00009 -0.00008 0.00000 65 7 H 1S -0.00406 -0.00244 -0.00021 -0.00081 0.00001 66 2S -0.01507 -0.00867 -0.00097 -0.00311 -0.00026 67 8 H 1S 0.03864 0.00578 0.03393 0.00743 -0.00120 68 2S 0.02257 0.00649 0.02998 0.00722 -0.00255 69 9 H 1S -0.00157 -0.00047 -0.00216 -0.00016 -0.00001 70 2S -0.00587 -0.00020 -0.00879 -0.00130 -0.00049 71 10 H 1S -0.00063 -0.00065 -0.00042 -0.00003 0.00000 72 2S -0.00427 -0.00272 -0.00071 0.00044 -0.00006 56 57 58 59 60 56 4YY 0.00133 57 4ZZ 0.00007 0.00076 58 4XY 0.00000 0.00000 0.00105 59 4XZ 0.00000 0.00000 0.00000 0.00076 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00073 61 5 H 1S -0.00003 0.00000 0.00004 0.00000 0.00000 62 2S -0.00054 0.00000 0.00005 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00006 0.00002 0.00001 66 2S 0.00024 0.00007 0.00025 0.00005 0.00004 67 8 H 1S 0.00377 -0.00041 0.00156 0.00026 0.00194 68 2S 0.00423 0.00028 0.00037 0.00005 0.00036 69 9 H 1S 0.00012 0.00001 -0.00001 0.00000 0.00003 70 2S 0.00107 0.00019 -0.00010 0.00000 0.00014 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00006 0.00001 -0.00004 0.00000 0.00001 61 62 63 64 65 61 5 H 1S 0.21504 62 2S 0.10736 0.13982 63 6 H 1S 0.00000 0.00000 0.21504 64 2S 0.00000 0.00000 0.10737 0.13983 65 7 H 1S 0.00000 0.00000 -0.00001 -0.00098 0.21639 66 2S 0.00000 -0.00019 -0.00097 -0.00488 0.11302 67 8 H 1S -0.00001 -0.00098 0.00000 0.00000 -0.00001 68 2S -0.00097 -0.00488 0.00000 -0.00019 -0.00042 69 9 H 1S -0.00061 -0.00932 0.00000 0.00000 0.00000 70 2S -0.00904 -0.02745 0.00000 -0.00012 0.00001 71 10 H 1S 0.00000 0.00000 -0.00061 -0.00932 0.00000 72 2S 0.00000 -0.00012 -0.00904 -0.02745 0.00043 66 67 68 69 70 66 2S 0.15631 67 8 H 1S -0.00042 0.21639 68 2S -0.00112 0.11302 0.15631 69 9 H 1S 0.00001 0.00000 0.00040 0.21410 70 2S 0.00015 0.00043 0.00482 0.10535 0.13785 71 10 H 1S 0.00040 0.00000 0.00001 0.00000 0.00011 72 2S 0.00482 0.00001 0.00015 0.00011 0.00142 71 72 71 10 H 1S 0.21410 72 2S 0.10534 0.13784 Gross orbital populations: 1 1 1 C 1S 1.99170 2 2S 0.70457 3 2PX 0.74324 4 2PY 0.72430 5 2PZ 0.59454 6 3S 0.58195 7 3PX 0.28387 8 3PY 0.26823 9 3PZ 0.42516 10 4XX 0.01169 11 4YY 0.00509 12 4ZZ -0.02061 13 4XY 0.00634 14 4XZ 0.00319 15 4YZ 0.00530 16 2 C 1S 1.99170 17 2S 0.70457 18 2PX 0.74321 19 2PY 0.72429 20 2PZ 0.59455 21 3S 0.58196 22 3PX 0.28391 23 3PY 0.26823 24 3PZ 0.42514 25 4XX 0.01168 26 4YY 0.00509 27 4ZZ -0.02060 28 4XY 0.00634 29 4XZ 0.00320 30 4YZ 0.00530 31 3 C 1S 1.99182 32 2S 0.71239 33 2PX 0.73648 34 2PY 0.73486 35 2PZ 0.58824 36 3S 0.50422 37 3PX 0.20330 38 3PY 0.23414 39 3PZ 0.37705 40 4XX 0.00114 41 4YY 0.00585 42 4ZZ -0.01963 43 4XY 0.00979 44 4XZ 0.00647 45 4YZ 0.00560 46 4 C 1S 1.99182 47 2S 0.71239 48 2PX 0.73648 49 2PY 0.73486 50 2PZ 0.58825 51 3S 0.50420 52 3PX 0.20330 53 3PY 0.23414 54 3PZ 0.37703 55 4XX 0.00114 56 4YY 0.00585 57 4ZZ -0.01963 58 4XY 0.00979 59 4XZ 0.00647 60 4YZ 0.00560 61 5 H 1S 0.53193 62 2S 0.32712 63 6 H 1S 0.53191 64 2S 0.32715 65 7 H 1S 0.53059 66 2S 0.33536 67 8 H 1S 0.53059 68 2S 0.33537 69 9 H 1S 0.53011 70 2S 0.32459 71 10 H 1S 0.53012 72 2S 0.32458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.013760 -0.013743 -0.041031 0.674598 0.361842 0.000140 2 C -0.013743 5.013780 0.674580 -0.041032 0.000140 0.361832 3 C -0.041031 0.674580 4.786418 0.422146 0.005056 -0.023995 4 C 0.674598 -0.041032 0.422146 4.786397 -0.023999 0.005055 5 H 0.361842 0.000140 0.005056 -0.023999 0.569586 0.000004 6 H 0.000140 0.361832 -0.023995 0.005055 0.000004 0.569610 7 H 0.004317 -0.046155 0.361189 -0.048950 -0.000192 -0.006842 8 H -0.046162 0.004318 -0.048949 0.361188 -0.006842 -0.000192 9 H 0.369869 0.004982 -0.010317 -0.033380 -0.046410 -0.000129 10 H 0.004978 0.369873 -0.033375 -0.010313 -0.000129 -0.046418 7 8 9 10 1 C 0.004317 -0.046162 0.369869 0.004978 2 C -0.046155 0.004318 0.004982 0.369873 3 C 0.361189 -0.048949 -0.010317 -0.033375 4 C -0.048950 0.361188 -0.033380 -0.010313 5 H -0.000192 -0.006842 -0.046410 -0.000129 6 H -0.006842 -0.000192 -0.000129 -0.046418 7 H 0.598735 -0.001968 0.000164 0.005648 8 H -0.001968 0.598745 0.005650 0.000164 9 H 0.000164 0.005650 0.562636 0.001645 10 H 0.005648 0.000164 0.001645 0.562626 Mulliken charges: 1 1 C -0.328568 2 C -0.328575 3 C -0.091723 4 C -0.091711 5 H 0.140947 6 H 0.140936 7 H 0.134054 8 H 0.134049 9 H 0.145291 10 H 0.145301 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042330 2 C -0.042339 3 C 0.042331 4 C 0.042338 Electronic spatial extent (au): = 304.7962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1173 Z= 0.0000 Tot= 0.1173 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2581 YY= -22.8910 ZZ= -26.9319 XY= -0.0003 XZ= -0.6995 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1023 YY= 1.4693 ZZ= -2.5716 XY= -0.0003 XZ= -0.6995 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= 0.6488 ZZZ= 0.0003 XYY= 0.0004 XXY= -1.5723 XXZ= -0.0003 XZZ= 0.0000 YZZ= 0.2965 YYZ= 0.0003 XYZ= -2.2083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.2574 YYYY= -89.8693 ZZZZ= -36.5810 XXXY= -0.0008 XXXZ= -5.1248 YYYX= -0.0006 YYYZ= -0.0005 ZZZX= -0.5347 ZZZY= -0.0002 XXYY= -62.1850 XXZZ= -57.8725 YYZZ= -21.0659 XXYZ= -0.0004 YYXZ= -0.3480 ZZXY= -0.0005 N-N= 1.049072388229D+02 E-N=-5.703180029660D+02 KE= 1.544467470589D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.191846 15.876933 2 O -10.191528 15.883053 3 O -10.180020 15.879188 4 O -10.180012 15.879184 5 O -0.800496 1.530380 6 O -0.723256 1.593975 7 O -0.616682 1.365019 8 O -0.531591 1.275702 9 O -0.481856 0.964982 10 O -0.435898 1.290289 11 O -0.425132 1.151447 12 O -0.374181 1.138439 13 O -0.339871 1.211053 14 O -0.296254 1.059933 15 O -0.235804 1.123798 16 V -0.012645 1.258466 17 V 0.061976 1.330624 18 V 0.117589 0.947824 19 V 0.134736 1.000331 20 V 0.150271 0.955600 21 V 0.167294 1.062225 22 V 0.187536 1.302166 23 V 0.215723 1.003135 24 V 0.324541 1.232045 25 V 0.337268 1.450055 26 V 0.397742 1.311005 27 V 0.488814 1.552069 28 V 0.537565 1.697896 29 V 0.539942 1.973141 30 V 0.567408 2.139576 31 V 0.584723 1.999064 32 V 0.647477 1.612295 33 V 0.658033 2.253023 34 V 0.664668 2.273213 35 V 0.688148 2.279918 36 V 0.694200 2.309123 37 V 0.844975 2.644780 38 V 0.845871 2.607326 39 V 0.874236 2.812228 40 V 0.889831 2.665448 41 V 0.900215 1.916577 42 V 0.955702 2.694062 43 V 0.956619 2.645299 44 V 0.971511 2.694935 45 V 1.098445 2.257466 46 V 1.138036 2.252244 47 V 1.166280 2.214966 48 V 1.248444 2.381993 49 V 1.499363 2.685664 50 V 1.501716 2.667109 51 V 1.567567 2.694342 52 V 1.659163 2.781433 53 V 1.779023 2.941418 54 V 1.784727 3.080283 55 V 1.922923 3.310881 56 V 1.968899 3.261726 57 V 2.011593 3.352088 58 V 2.097081 3.477660 59 V 2.120259 3.371120 60 V 2.201125 3.602945 61 V 2.258699 3.582954 62 V 2.373611 3.678384 63 V 2.443203 3.860704 64 V 2.496008 3.956138 65 V 2.653311 4.166270 66 V 2.711796 4.644254 67 V 2.837746 4.786137 68 V 3.036502 4.811311 69 V 4.100720 10.137247 70 V 4.136509 10.105975 71 V 4.229538 10.085305 72 V 4.436560 9.993669 Total kinetic energy from orbitals= 1.544467470589D+02 1|1| IMPERIAL COLLEGE-CHWS-267|SP|RB3LYP|6-31G(d)|C4H6|EJR15|14-Dec-20 17|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=f ull gfprint||exercise1_diene_energy_mos||0,1|C,0,-1.538579,-0.477801,- 0.102163|C,0,1.538601,-0.477756,0.102164|C,0,0.719379,0.543124,-0.1522 38|C,0,-0.719438,0.543106,0.152239|H,0,-2.596026,-0.457567,0.116984|H, 0,2.596065,-0.457475,-0.117175|H,0,1.08528,1.470074,-0.603185|H,0,-1.0 85385,1.470013,0.603247|H,0,-1.213559,-1.404557,-0.554142|H,0,1.213851 ,-1.404524,0.554259||Version=EM64W-G09RevD.01|State=1-A|HF=-155.984475 2|RMSD=2.631e-009|Dipole=-0.0000183,0.0461383,0.0000146|Quadrupole=0.8 19497,1.0924029,-1.9118998,-0.0002124,-0.5200389,-0.000103|PG=C01 [X(C 4H6)]||@ IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 11:12:10 2017.