Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12944. 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 12-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\py714\Desktop\Transition structures\Exercise 2 REAL\tr y 5 CORRECT EXO\cyclohexadiene mos.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.73191 0.02554 1.27124 C 0.73191 -0.02554 1.27124 C 1.41866 0.05781 0.12099 C 0.73191 0.23999 -1.20216 C -0.73191 -0.23999 -1.20216 C -1.41866 -0.05781 0.12099 H -1.22183 0.13486 2.23552 H 1.22183 -0.13486 2.23552 H 2.50457 0.02828 0.08788 H 0.76975 1.32053 -1.46244 H -1.29134 0.28388 -2.00138 H -2.50457 -0.02828 0.08788 H -0.76975 -1.32053 -1.46244 H 1.29134 -0.28388 -2.00138 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731908 0.025544 1.271242 2 6 0 0.731908 -0.025544 1.271242 3 6 0 1.418664 0.057812 0.120987 4 6 0 0.731908 0.239992 -1.202159 5 6 0 -0.731908 -0.239992 -1.202159 6 6 0 -1.418664 -0.057812 0.120987 7 1 0 -1.221834 0.134860 2.235516 8 1 0 1.221834 -0.134860 2.235516 9 1 0 2.504572 0.028276 0.087881 10 1 0 0.769751 1.320534 -1.462436 11 1 0 -1.291344 0.283882 -2.001378 12 1 0 -2.504572 -0.028276 0.087881 13 1 0 -0.769751 -1.320534 -1.462436 14 1 0 1.291344 -0.283882 -2.001378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464707 0.000000 3 C 2.439075 1.342262 0.000000 4 C 2.882093 2.487614 1.501845 0.000000 5 C 2.487614 2.882093 2.542511 1.540501 0.000000 6 C 1.342262 2.439075 2.839683 2.542511 1.501845 7 H 1.087107 2.184642 3.383696 3.955473 3.492585 8 H 2.184642 1.087107 2.132392 3.492585 3.955473 9 H 3.446034 2.132036 1.086814 2.202581 3.494420 10 H 3.377125 3.047352 2.126684 1.112091 2.181276 11 H 3.330127 3.859966 3.449592 2.175828 1.107323 12 H 2.132036 3.446034 3.924320 3.494420 2.202581 13 H 3.047352 3.377125 3.032528 2.181276 1.112091 14 H 3.859966 3.330127 2.153462 1.107323 2.175828 6 7 8 9 10 6 C 0.000000 7 H 2.132392 0.000000 8 H 3.383696 2.458508 0.000000 9 H 3.924320 4.302301 2.506864 0.000000 10 H 3.032528 4.364296 3.999675 2.661394 0.000000 11 H 2.153462 4.240084 4.943954 4.340428 2.369223 12 H 1.086814 2.506864 4.302301 5.009463 3.865742 13 H 2.126684 3.999675 4.364296 3.865742 3.057009 14 H 3.449592 4.943954 4.240084 2.436056 1.771064 11 12 13 14 11 H 0.000000 12 H 2.436056 0.000000 13 H 1.771064 2.661394 0.000000 14 H 2.644359 4.340428 2.369223 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 0.731908 -0.025544 1.271242 2 6 0 -0.731908 0.025544 1.271242 3 6 0 -1.418664 -0.057812 0.120987 4 6 0 -0.731908 -0.239992 -1.202159 5 6 0 0.731908 0.239992 -1.202159 6 6 0 1.418664 0.057812 0.120987 7 1 0 1.221834 -0.134860 2.235516 8 1 0 -1.221834 0.134860 2.235516 9 1 0 -2.504572 -0.028276 0.087881 10 1 0 -0.769751 -1.320534 -1.462436 11 1 0 1.291344 -0.283882 -2.001378 12 1 0 2.504572 0.028276 0.087881 13 1 0 0.769751 1.320534 -1.462436 14 1 0 -1.291344 0.283882 -2.001378 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833719 5.0087326 2.6462440 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.383105674468 -0.048271164338 2.402298970932 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.383105674468 0.048271164338 2.402298970932 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.680886434584 -0.109248847194 0.228632037950 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.383105674468 -0.453519154084 -2.271751535874 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.383105674468 0.453519154084 -2.271751535874 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.680886434584 0.109248847194 0.228632037950 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.308931639848 -0.254848466281 4.224512747994 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.308931639848 0.254848466281 4.224512747994 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.732955160094 -0.053433896134 0.166070764594 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -1.454618580515 -2.495447609164 -2.763603784563 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 2.440286503345 -0.536459234056 -3.782056566072 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 4.732955160094 0.053433896134 0.166070764594 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 1.454618580515 2.495447609164 -2.763603784563 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.440286503345 0.536459234056 -3.782056566072 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9114318328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 14 Cut=1.00D-07 Err=3.42D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.310462333339E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07516 -0.95093 -0.94718 -0.79636 -0.75835 Alpha occ. eigenvalues -- -0.63246 -0.60666 -0.55674 -0.53173 -0.51212 Alpha occ. eigenvalues -- -0.48652 -0.46494 -0.42932 -0.41363 -0.41196 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07995 0.14678 0.15497 0.17007 Alpha virt. eigenvalues -- 0.18073 0.20111 0.21097 0.21259 0.22118 Alpha virt. eigenvalues -- 0.22421 0.22951 0.23263 0.23622 0.24157 Alpha virt. eigenvalues -- 0.24177 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07516 -0.95093 -0.94718 -0.79636 -0.75835 1 1 C 1S 0.34937 0.41089 -0.26874 0.28002 -0.21039 2 1PX -0.04551 -0.07161 -0.18236 0.17682 0.24214 3 1PY 0.00928 0.00274 -0.01128 -0.01660 0.00808 4 1PZ -0.12157 0.01926 0.11018 0.00449 -0.23640 5 2 C 1S 0.34937 0.41089 0.26874 -0.28002 -0.21039 6 1PX 0.04551 0.07161 -0.18236 0.17682 -0.24214 7 1PY -0.00928 -0.00274 -0.01128 -0.01660 -0.00808 8 1PZ -0.12157 0.01926 -0.11018 -0.00449 -0.23640 9 3 C 1S 0.36472 0.07070 0.47015 -0.02806 0.36306 10 1PX 0.12175 0.02795 0.00439 -0.00840 -0.14879 11 1PY -0.00225 0.01804 -0.00691 -0.05068 -0.00038 12 1PZ 0.00570 0.23048 0.03380 -0.31089 -0.01525 13 4 C 1S 0.37217 -0.39238 0.22978 0.36237 -0.14255 14 1PX 0.05230 -0.07129 -0.13996 -0.18582 -0.16069 15 1PY 0.02783 -0.01991 -0.01041 -0.07029 -0.00692 16 1PZ 0.08400 0.07807 0.08284 -0.03391 0.18516 17 5 C 1S 0.37217 -0.39238 -0.22978 -0.36237 -0.14255 18 1PX -0.05230 0.07129 -0.13996 -0.18582 0.16069 19 1PY -0.02783 0.01991 -0.01041 -0.07029 0.00692 20 1PZ 0.08400 0.07807 -0.08284 0.03391 0.18516 21 6 C 1S 0.36472 0.07070 -0.47015 0.02806 0.36306 22 1PX -0.12175 -0.02795 0.00439 -0.00840 0.14879 23 1PY 0.00225 -0.01804 -0.00691 -0.05068 0.00038 24 1PZ 0.00570 0.23048 -0.03380 0.31089 -0.01525 25 7 H 1S 0.10397 0.18168 -0.11469 0.17472 -0.15800 26 8 H 1S 0.10397 0.18168 0.11469 -0.17472 -0.15800 27 9 H 1S 0.11486 0.01533 0.21443 -0.00149 0.25551 28 10 H 1S 0.14652 -0.17433 0.10006 0.20736 -0.08262 29 11 H 1S 0.13627 -0.19304 -0.10724 -0.21094 -0.09705 30 12 H 1S 0.11486 0.01533 -0.21443 0.00149 0.25551 31 13 H 1S 0.14652 -0.17433 -0.10006 -0.20736 -0.08262 32 14 H 1S 0.13627 -0.19304 0.10724 0.21094 -0.09705 6 7 8 9 10 O O O O O Eigenvalues -- -0.63246 -0.60666 -0.55674 -0.53173 -0.51212 1 1 C 1S -0.04091 0.20927 -0.11552 -0.00198 -0.03968 2 1PX -0.19058 0.10156 -0.05062 0.33308 0.02013 3 1PY 0.02101 0.03338 0.15136 -0.01668 -0.04384 4 1PZ -0.32151 0.14094 -0.16124 -0.22056 0.29782 5 2 C 1S -0.04091 -0.20927 0.11552 -0.00198 0.03968 6 1PX 0.19058 0.10156 -0.05062 -0.33308 0.02013 7 1PY -0.02101 0.03338 0.15136 0.01668 -0.04384 8 1PZ -0.32151 -0.14094 0.16124 -0.22056 -0.29782 9 3 C 1S -0.03057 0.20402 -0.12596 -0.02748 0.06120 10 1PX 0.34855 -0.18541 0.05776 0.03773 0.46724 11 1PY -0.00478 0.08909 0.17005 0.08290 0.00248 12 1PZ -0.01832 -0.12279 -0.03429 0.40124 0.02330 13 4 C 1S -0.01648 -0.15888 0.09251 0.00270 0.04648 14 1PX 0.14337 -0.03750 -0.15876 0.27734 -0.02675 15 1PY 0.02351 0.30797 0.37887 0.07304 0.11545 16 1PZ 0.23738 0.13191 -0.17383 -0.28006 0.16777 17 5 C 1S -0.01648 0.15888 -0.09251 0.00270 -0.04648 18 1PX -0.14337 -0.03750 -0.15876 -0.27734 -0.02675 19 1PY -0.02351 0.30797 0.37887 -0.07304 0.11545 20 1PZ 0.23738 -0.13191 0.17383 -0.28006 -0.16777 21 6 C 1S -0.03057 -0.20402 0.12596 -0.02748 -0.06120 22 1PX -0.34855 -0.18541 0.05776 -0.03773 0.46724 23 1PY 0.00478 0.08909 0.17005 -0.08290 0.00248 24 1PZ -0.01832 0.12279 0.03429 0.40124 -0.02330 25 7 H 1S -0.26171 0.21557 -0.18703 -0.03741 0.18066 26 8 H 1S -0.26171 -0.21557 0.18703 -0.03741 -0.18066 27 9 H 1S -0.24140 0.23265 -0.10323 -0.05354 -0.31623 28 10 H 1S -0.06598 -0.29253 -0.17941 -0.00794 -0.08672 29 11 H 1S -0.16299 0.02876 -0.31708 0.07118 0.01687 30 12 H 1S -0.24140 -0.23265 0.10323 -0.05354 0.31623 31 13 H 1S -0.06598 0.29253 0.17941 -0.00794 0.08672 32 14 H 1S -0.16299 -0.02876 0.31708 0.07118 -0.01687 11 12 13 14 15 O O O O O Eigenvalues -- -0.48652 -0.46494 -0.42932 -0.41363 -0.41196 1 1 C 1S -0.06573 0.00492 -0.03303 0.01170 0.01105 2 1PX 0.27557 -0.13737 0.01280 -0.33065 0.02559 3 1PY -0.03003 -0.09913 0.02269 0.03677 0.54470 4 1PZ 0.23787 0.00995 -0.29558 -0.02733 0.07482 5 2 C 1S -0.06573 0.00492 0.03303 0.01170 -0.01105 6 1PX -0.27557 0.13737 0.01280 0.33065 0.02559 7 1PY 0.03003 0.09913 0.02269 -0.03677 0.54470 8 1PZ 0.23787 0.00995 0.29558 -0.02733 -0.07482 9 3 C 1S 0.01145 0.02641 0.02618 -0.00306 0.02366 10 1PX 0.03091 -0.05650 0.09107 -0.30883 0.02953 11 1PY 0.00443 0.21746 -0.06623 -0.02622 0.37547 12 1PZ -0.09287 -0.09886 -0.36450 0.05662 -0.03212 13 4 C 1S 0.08634 0.00593 0.01228 -0.00235 0.01453 14 1PX 0.36318 0.05482 -0.03102 0.38840 0.05535 15 1PY 0.07311 0.48814 0.01500 -0.08274 -0.14872 16 1PZ 0.30843 -0.02571 0.38985 -0.05545 0.04389 17 5 C 1S 0.08634 0.00593 -0.01228 -0.00235 -0.01453 18 1PX -0.36318 -0.05482 -0.03102 -0.38840 0.05535 19 1PY -0.07311 -0.48814 0.01500 0.08274 -0.14872 20 1PZ 0.30843 -0.02571 -0.38985 -0.05545 -0.04389 21 6 C 1S 0.01145 0.02641 -0.02618 -0.00306 -0.02366 22 1PX -0.03091 0.05650 0.09107 0.30883 0.02953 23 1PY -0.00443 -0.21746 -0.06623 0.02622 0.37547 24 1PZ -0.09287 -0.09886 0.36450 0.05662 0.03212 25 7 H 1S 0.22437 -0.03021 -0.24244 -0.14809 0.02755 26 8 H 1S 0.22437 -0.03021 0.24244 -0.14809 -0.02755 27 9 H 1S -0.01807 0.07126 -0.05368 0.27224 -0.00080 28 10 H 1S -0.07182 -0.36227 -0.07756 0.06754 0.11895 29 11 H 1S -0.23847 0.17612 0.20890 -0.16666 0.10613 30 12 H 1S -0.01807 0.07126 0.05368 0.27224 0.00080 31 13 H 1S -0.07182 -0.36227 0.07756 0.06754 -0.11895 32 14 H 1S -0.23847 0.17612 -0.20890 -0.16666 -0.10613 16 17 18 19 20 O V V V V Eigenvalues -- -0.32409 0.02134 0.07995 0.14678 0.15497 1 1 C 1S 0.00152 -0.00103 -0.00033 -0.04309 0.01226 2 1PX -0.01580 -0.01321 0.01812 0.20447 -0.01718 3 1PY -0.42173 -0.41699 0.55142 0.01125 -0.02151 4 1PZ -0.03034 -0.04209 0.05691 -0.01188 0.11572 5 2 C 1S 0.00152 0.00103 -0.00033 0.04309 0.01226 6 1PX 0.01580 -0.01321 -0.01812 0.20447 0.01718 7 1PY 0.42173 -0.41699 -0.55142 0.01125 0.02151 8 1PZ -0.03034 0.04209 0.05691 0.01188 0.11572 9 3 C 1S -0.01020 -0.00181 0.00820 0.08869 -0.18861 10 1PX 0.00520 0.01549 0.01692 0.16966 -0.15825 11 1PY 0.50573 0.55238 0.42759 -0.05787 0.03659 12 1PZ -0.04692 -0.06777 -0.02716 -0.11934 0.39927 13 4 C 1S -0.01282 0.02398 -0.00911 0.11212 0.13866 14 1PX -0.02761 0.04942 -0.01972 0.56677 -0.13104 15 1PY -0.16908 -0.00942 -0.00449 0.11949 0.06886 16 1PZ 0.01437 0.00089 0.00357 -0.12509 0.41393 17 5 C 1S -0.01282 -0.02398 -0.00911 -0.11212 0.13866 18 1PX 0.02761 0.04942 0.01972 0.56677 0.13104 19 1PY 0.16908 -0.00942 0.00449 0.11949 -0.06886 20 1PZ 0.01437 -0.00089 0.00357 0.12509 0.41393 21 6 C 1S -0.01020 0.00181 0.00820 -0.08869 -0.18861 22 1PX -0.00520 0.01549 -0.01692 0.16966 0.15825 23 1PY -0.50573 0.55238 -0.42759 -0.05787 -0.03659 24 1PZ -0.04692 0.06777 -0.02716 0.11934 0.39927 25 7 H 1S 0.01081 -0.01361 -0.01827 -0.07496 -0.16268 26 8 H 1S 0.01081 0.01361 -0.01827 0.07496 -0.16268 27 9 H 1S 0.00315 0.00769 -0.00699 0.15725 0.00702 28 10 H 1S 0.15998 0.08548 0.07690 0.01976 0.06997 29 11 H 1S -0.08618 0.05963 -0.04043 -0.08585 0.14295 30 12 H 1S 0.00315 -0.00769 -0.00699 -0.15725 0.00702 31 13 H 1S 0.15998 -0.08548 0.07690 -0.01976 0.06997 32 14 H 1S -0.08618 -0.05963 -0.04043 0.08585 0.14295 21 22 23 24 25 V V V V V Eigenvalues -- 0.17007 0.18073 0.20111 0.21097 0.21259 1 1 C 1S -0.18611 -0.15563 -0.06279 -0.16964 -0.04893 2 1PX 0.35625 0.42531 0.02464 -0.10068 -0.00890 3 1PY -0.02767 -0.00477 0.01592 -0.02270 0.05714 4 1PZ 0.05144 -0.11385 0.06026 0.31879 -0.29557 5 2 C 1S 0.18611 0.15563 0.06279 -0.16964 -0.04893 6 1PX 0.35625 0.42531 0.02464 0.10068 0.00890 7 1PY -0.02767 -0.00477 0.01592 0.02270 -0.05714 8 1PZ -0.05144 0.11385 -0.06026 0.31879 -0.29557 9 3 C 1S 0.10624 -0.13957 0.01520 0.23334 -0.28317 10 1PX 0.14770 0.02478 -0.01454 0.29998 0.07238 11 1PY 0.00897 0.02712 -0.07306 0.02622 0.02494 12 1PZ -0.18762 0.33433 -0.09108 0.13777 -0.07108 13 4 C 1S -0.25655 0.10138 -0.04427 -0.14689 -0.05367 14 1PX -0.22740 -0.10951 -0.10662 0.14142 0.07241 15 1PY -0.22443 0.10374 0.37581 -0.21061 -0.18349 16 1PZ -0.26877 0.26746 -0.21430 0.00444 0.16322 17 5 C 1S 0.25655 -0.10138 0.04427 -0.14689 -0.05367 18 1PX -0.22740 -0.10951 -0.10662 -0.14142 -0.07241 19 1PY -0.22443 0.10374 0.37581 0.21061 0.18349 20 1PZ 0.26877 -0.26746 0.21430 0.00444 0.16322 21 6 C 1S -0.10624 0.13957 -0.01520 0.23334 -0.28317 22 1PX 0.14770 0.02478 -0.01454 -0.29998 -0.07238 23 1PY 0.00897 0.02712 -0.07306 -0.02622 -0.02494 24 1PZ 0.18762 -0.33433 0.09108 0.13777 -0.07108 25 7 H 1S -0.08288 0.04910 -0.01345 -0.10482 0.29921 26 8 H 1S 0.08288 -0.04910 0.01345 -0.10482 0.29921 27 9 H 1S 0.06662 0.17833 -0.02599 0.10768 0.27555 28 10 H 1S -0.12328 0.10256 0.37284 -0.10203 -0.10957 29 11 H 1S -0.00351 -0.00053 0.37031 0.27549 0.26442 30 12 H 1S -0.06662 -0.17833 0.02599 0.10768 0.27555 31 13 H 1S 0.12328 -0.10256 -0.37284 -0.10203 -0.10957 32 14 H 1S 0.00351 0.00053 -0.37031 0.27549 0.26442 26 27 28 29 30 V V V V V Eigenvalues -- 0.22118 0.22421 0.22951 0.23263 0.23622 1 1 C 1S 0.37804 -0.15458 0.11184 0.27867 -0.00620 2 1PX 0.13433 -0.08420 0.10681 -0.07809 0.15235 3 1PY -0.00040 -0.02017 -0.01081 -0.00686 0.00400 4 1PZ -0.07977 0.01379 0.09907 0.12227 -0.15800 5 2 C 1S -0.37804 -0.15458 0.11184 -0.27867 0.00620 6 1PX 0.13433 0.08420 -0.10681 -0.07809 0.15235 7 1PY -0.00040 0.02017 0.01081 -0.00686 0.00400 8 1PZ 0.07977 0.01379 0.09907 -0.12227 0.15800 9 3 C 1S 0.30303 -0.04378 -0.20075 -0.13991 0.21834 10 1PX 0.04635 0.25242 0.23526 0.25080 -0.16149 11 1PY 0.01569 -0.04781 0.00464 0.00264 0.01668 12 1PZ 0.20345 0.09264 0.01874 0.11704 0.13142 13 4 C 1S -0.18567 -0.14353 0.24036 0.19640 0.32615 14 1PX -0.01488 -0.05356 -0.14044 -0.11296 0.02211 15 1PY 0.03809 0.35052 -0.06801 -0.02987 -0.04226 16 1PZ 0.03063 -0.02014 -0.12243 -0.10615 -0.17949 17 5 C 1S 0.18567 -0.14353 0.24036 -0.19640 -0.32615 18 1PX -0.01488 0.05356 0.14044 -0.11296 0.02211 19 1PY 0.03809 -0.35052 0.06801 -0.02987 -0.04226 20 1PZ -0.03063 -0.02014 -0.12243 0.10615 0.17949 21 6 C 1S -0.30303 -0.04378 -0.20075 0.13991 -0.21834 22 1PX 0.04635 -0.25242 -0.23526 0.25080 -0.16149 23 1PY 0.01569 0.04781 -0.00464 0.00264 0.01668 24 1PZ -0.20345 0.09264 0.01874 -0.11704 -0.13142 25 7 H 1S -0.28624 0.13069 -0.20156 -0.26065 0.06311 26 8 H 1S 0.28624 0.13069 -0.20156 0.26065 -0.06311 27 9 H 1S -0.18373 0.25539 0.34782 0.30914 -0.26634 28 10 H 1S 0.16696 0.38824 -0.22283 -0.17044 -0.26673 29 11 H 1S -0.12813 -0.11018 -0.24852 0.22142 0.27118 30 12 H 1S 0.18373 0.25539 0.34782 -0.30914 0.26634 31 13 H 1S -0.16696 0.38824 -0.22283 0.17044 0.26673 32 14 H 1S 0.12813 -0.11018 -0.24852 -0.22142 -0.27118 31 32 V V Eigenvalues -- 0.24157 0.24177 1 1 C 1S -0.06455 -0.30158 2 1PX 0.15373 -0.23061 3 1PY -0.03650 0.01867 4 1PZ 0.43918 -0.05456 5 2 C 1S 0.06455 -0.30158 6 1PX 0.15373 0.23061 7 1PY -0.03650 -0.01867 8 1PZ -0.43918 -0.05456 9 3 C 1S -0.13324 0.12266 10 1PX -0.30320 -0.01329 11 1PY 0.00135 0.03491 12 1PZ -0.07106 0.26146 13 4 C 1S 0.09455 0.23901 14 1PX 0.04823 -0.13028 15 1PY 0.00471 -0.05963 16 1PZ 0.11201 -0.07282 17 5 C 1S -0.09455 0.23901 18 1PX 0.04823 0.13028 19 1PY 0.00471 0.05963 20 1PZ -0.11201 -0.07282 21 6 C 1S 0.13324 0.12266 22 1PX -0.30320 0.01329 23 1PY 0.00135 -0.03491 24 1PZ 0.07106 0.26146 25 7 H 1S -0.33701 0.32096 26 8 H 1S 0.33701 0.32096 27 9 H 1S -0.15616 -0.08244 28 10 H 1S -0.03247 -0.19166 29 11 H 1S -0.02001 -0.19554 30 12 H 1S 0.15616 -0.08244 31 13 H 1S 0.03247 -0.19166 32 14 H 1S 0.02001 -0.19554 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10376 2 1PX 0.02575 0.99221 3 1PY -0.00399 -0.00035 1.02875 4 1PZ 0.06271 0.03145 -0.00485 1.04218 5 2 C 1S 0.26151 -0.47299 0.01644 -0.01144 1.10376 6 1PX 0.47299 -0.67771 0.03316 -0.00223 -0.02575 7 1PY -0.01644 0.03316 0.26548 0.00475 0.00399 8 1PZ -0.01144 0.00223 -0.00475 0.08343 0.06271 9 3 C 1S 0.00145 0.00439 0.00252 0.00692 0.32142 10 1PX -0.01031 0.01634 -0.00374 -0.00991 0.27061 11 1PY 0.00177 0.00165 -0.00972 0.01022 0.03015 12 1PZ -0.00210 0.01959 -0.00671 0.00875 0.42637 13 4 C 1S -0.02508 0.01492 0.01845 0.01515 0.00015 14 1PX -0.00792 -0.01838 0.03393 0.01910 -0.00300 15 1PY -0.00933 0.00347 0.00057 0.00703 0.00236 16 1PZ -0.02167 0.02824 0.00091 0.00153 -0.00919 17 5 C 1S 0.00015 0.00365 -0.00654 0.01143 -0.02508 18 1PX 0.00300 0.00789 0.00608 0.01852 0.00792 19 1PY -0.00236 -0.00235 -0.06785 -0.00834 0.00933 20 1PZ -0.00919 -0.01410 -0.01156 0.02709 -0.02167 21 6 C 1S 0.32142 0.25011 0.02771 -0.44507 0.00145 22 1PX -0.27061 -0.06719 0.00497 0.32770 0.01031 23 1PY -0.03015 0.00456 0.93986 0.12002 -0.00177 24 1PZ 0.42637 0.32715 0.11848 -0.40256 -0.00210 25 7 H 1S 0.57199 0.36121 -0.07914 0.70722 -0.01845 26 8 H 1S -0.01845 0.02357 0.00539 0.00235 0.57199 27 9 H 1S 0.04852 -0.07740 0.00623 -0.00219 -0.01901 28 10 H 1S 0.00326 -0.00211 -0.00523 -0.00082 0.01127 29 11 H 1S 0.03140 0.02482 0.06949 -0.02961 0.00739 30 12 H 1S 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0.04102 -0.00261 -0.01507 0.02060 24 1PZ -0.04102 -0.01992 -0.00095 0.01423 0.00011 25 7 H 1S 0.02244 0.04272 0.00954 0.00280 0.00227 26 8 H 1S -0.00233 -0.01105 0.04463 -0.03484 0.01201 27 9 H 1S 0.02149 -0.02392 -0.02164 0.01080 -0.00968 28 10 H 1S -0.04386 0.00432 0.49995 -0.00839 -0.82257 29 11 H 1S -0.02584 -0.04242 -0.00993 -0.00808 0.00107 30 12 H 1S 0.00454 -0.00354 0.03095 0.05876 0.01745 31 13 H 1S 0.02888 -0.00935 0.00093 -0.00129 -0.01238 32 14 H 1S 0.02966 -0.00296 0.51043 -0.41771 0.42521 16 17 18 19 20 16 1PZ 1.03795 17 5 C 1S 0.02611 1.08233 18 1PX -0.02181 0.01837 1.00620 19 1PY -0.00362 0.01564 -0.03101 1.13056 20 1PZ 0.08721 -0.04216 -0.03462 0.01648 1.03795 21 6 C 1S -0.00704 0.23052 0.20198 -0.07069 0.43383 22 1PX -0.00776 -0.21786 -0.07640 0.06081 -0.33311 23 1PY -0.01376 0.05186 0.02634 0.13521 0.08860 24 1PZ 0.01102 -0.37060 -0.30219 0.10911 -0.53496 25 7 H 1S 0.00576 0.04463 0.03484 -0.01201 0.07567 26 8 H 1S 0.07567 0.00954 -0.00280 -0.00227 0.00576 27 9 H 1S -0.02836 0.03095 -0.05876 -0.01745 0.00192 28 10 H 1S -0.18006 0.00093 0.00129 0.01238 0.00278 29 11 H 1S -0.00837 0.51043 0.41771 -0.42521 -0.59281 30 12 H 1S 0.00192 -0.02164 -0.01080 0.00968 -0.02836 31 13 H 1S 0.00278 0.49995 0.00839 0.82257 -0.18006 32 14 H 1S -0.59281 -0.00993 0.00808 -0.00107 -0.00837 21 22 23 24 25 21 6 C 1S 1.11355 22 1PX 0.06140 1.05096 23 1PY -0.00226 0.00048 0.99165 24 1PZ -0.01198 -0.00687 -0.00254 0.97400 25 7 H 1S -0.01907 0.01471 0.00233 -0.01105 0.85857 26 8 H 1S 0.03724 -0.02690 -0.02244 0.04272 -0.01067 27 9 H 1S 0.00971 -0.00481 -0.00454 -0.00354 -0.01297 28 10 H 1S 0.00301 -0.00338 -0.02888 -0.00935 0.00480 29 11 H 1S -0.00633 0.00497 -0.02966 -0.00296 -0.00876 30 12 H 1S 0.57190 0.79843 -0.02149 -0.02392 -0.01485 31 13 H 1S 0.00148 0.00263 0.04386 0.00432 -0.00185 32 14 H 1S 0.03495 -0.02580 0.02584 -0.04242 0.00615 26 27 28 29 30 26 8 H 1S 0.85857 27 9 H 1S -0.01485 0.86606 28 10 H 1S -0.00185 0.01376 0.85623 29 11 H 1S 0.00615 -0.01049 -0.02186 0.86505 30 12 H 1S -0.01297 0.01146 0.00133 -0.01092 0.86606 31 13 H 1S 0.00480 0.00133 0.06239 0.02229 0.01376 32 14 H 1S -0.00876 -0.01092 0.02229 0.01486 -0.01049 31 32 31 13 H 1S 0.85623 32 14 H 1S -0.02186 0.86505 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10376 2 1PX 0.00000 0.99221 3 1PY 0.00000 0.00000 1.02875 4 1PZ 0.00000 0.00000 0.00000 1.04218 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10376 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99221 7 1PY 0.00000 1.02875 8 1PZ 0.00000 0.00000 1.04218 9 3 C 1S 0.00000 0.00000 0.00000 1.11355 10 1PX 0.00000 0.00000 0.00000 0.00000 1.05096 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99165 12 1PZ 0.00000 0.97400 13 4 C 1S 0.00000 0.00000 1.08233 14 1PX 0.00000 0.00000 0.00000 1.00620 15 1PY 0.00000 0.00000 0.00000 0.00000 1.13056 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.03795 17 5 C 1S 0.00000 1.08233 18 1PX 0.00000 0.00000 1.00620 19 1PY 0.00000 0.00000 0.00000 1.13056 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03795 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11355 22 1PX 0.00000 1.05096 23 1PY 0.00000 0.00000 0.99165 24 1PZ 0.00000 0.00000 0.00000 0.97400 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85857 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85857 27 9 H 1S 0.00000 0.86606 28 10 H 1S 0.00000 0.00000 0.85623 29 11 H 1S 0.00000 0.00000 0.00000 0.86505 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86606 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85623 32 14 H 1S 0.00000 0.86505 Gross orbital populations: 1 1 1 C 1S 1.10376 2 1PX 0.99221 3 1PY 1.02875 4 1PZ 1.04218 5 2 C 1S 1.10376 6 1PX 0.99221 7 1PY 1.02875 8 1PZ 1.04218 9 3 C 1S 1.11355 10 1PX 1.05096 11 1PY 0.99165 12 1PZ 0.97400 13 4 C 1S 1.08233 14 1PX 1.00620 15 1PY 1.13056 16 1PZ 1.03795 17 5 C 1S 1.08233 18 1PX 1.00620 19 1PY 1.13056 20 1PZ 1.03795 21 6 C 1S 1.11355 22 1PX 1.05096 23 1PY 0.99165 24 1PZ 0.97400 25 7 H 1S 0.85857 26 8 H 1S 0.85857 27 9 H 1S 0.86606 28 10 H 1S 0.85623 29 11 H 1S 0.86505 30 12 H 1S 0.86606 31 13 H 1S 0.85623 32 14 H 1S 0.86505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166901 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166901 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130151 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257042 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257042 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130151 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858568 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858568 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866063 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856226 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865049 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866063 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856226 0.000000 14 H 0.000000 0.865049 Mulliken charges: 1 1 C -0.166901 2 C -0.166901 3 C -0.130151 4 C -0.257042 5 C -0.257042 6 C -0.130151 7 H 0.141432 8 H 0.141432 9 H 0.133937 10 H 0.143774 11 H 0.134951 12 H 0.133937 13 H 0.143774 14 H 0.134951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025469 2 C -0.025469 3 C 0.003786 4 C 0.021683 5 C 0.021683 6 C 0.003786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7507 Tot= 0.7507 N-N= 1.329114318328D+02 E-N=-2.262870630318D+02 KE=-1.967739884667D+01 Symmetry A KE=-1.116127874302D+01 Symmetry B KE=-8.516120103648D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075162 -1.083074 2 O -0.950926 -0.960664 3 O -0.947177 -0.948111 4 O -0.796363 -0.790602 5 O -0.758346 -0.750706 6 O -0.632461 -0.618358 7 O -0.606663 -0.625518 8 O -0.556737 -0.567545 9 O -0.531728 -0.461626 10 O -0.512118 -0.499114 11 O -0.486519 -0.475857 12 O -0.464941 -0.475964 13 O -0.429321 -0.414618 14 O -0.413635 -0.410171 15 O -0.411963 -0.412552 16 O -0.324094 -0.344220 17 V 0.021345 -0.265259 18 V 0.079946 -0.225132 19 V 0.146777 -0.177288 20 V 0.154966 -0.185523 21 V 0.170069 -0.184985 22 V 0.180734 -0.164210 23 V 0.201107 -0.229382 24 V 0.210969 -0.180836 25 V 0.212592 -0.222764 26 V 0.221183 -0.228039 27 V 0.224210 -0.209771 28 V 0.229508 -0.228379 29 V 0.232626 -0.218982 30 V 0.236217 -0.211526 31 V 0.241569 -0.159676 32 V 0.241768 -0.195346 Total kinetic energy from orbitals=-1.967739884667D+01 1|1| IMPERIAL COLLEGE-CHWS-285|SP|RPM6|ZDO|C6H8|PY714|12-Dec-2016|0||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0,-0.731908,0.025544,1.271242|C,0,0.731908,-0.02 5544,1.271242|C,0,1.418664,0.057812,0.120987|C,0,0.731908,0.239992,-1. 202159|C,0,-0.731908,-0.239992,-1.202159|C,0,-1.418664,-0.057812,0.120 987|H,0,-1.221834,0.13486,2.235516|H,0,1.221834,-0.13486,2.235516|H,0, 2.504572,0.028276,0.087881|H,0,0.769751,1.320534,-1.462436|H,0,-1.2913 44,0.283882,-2.001378|H,0,-2.504572,-0.028276,0.087881|H,0,-0.769751,- 1.320534,-1.462436|H,0,1.291344,-0.283882,-2.001378||Version=EM64W-G09 RevD.01|State=1-A|HF=0.0310462|RMSD=4.323e-009|Dipole=0.,0.,-0.2953589 |PG=C02 [X(C6H8)]||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 20:02:20 2016.