Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4840. 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-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\butadiene gf.ch k 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 -1.53828 -0.47788 0.10222 H -1.213 -1.40449 0.55438 H -2.5957 -0.45827 -0.11719 C -0.71948 0.54332 -0.15224 H -1.08542 1.47019 -0.60307 C 0.71946 0.54329 0.15223 H 1.08542 1.47014 0.60313 C 1.53829 -0.47787 -0.10222 H 2.59572 -0.45819 0.11716 H 1.213 -1.40449 -0.55438 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538279 -0.477883 0.102223 2 1 0 -1.212997 -1.404494 0.554378 3 1 0 -2.595701 -0.458274 -0.117188 4 6 0 -0.719476 0.543322 -0.152238 5 1 0 -1.085421 1.470189 -0.603073 6 6 0 0.719459 0.543286 0.152229 7 1 0 1.085416 1.470139 0.603134 8 6 0 1.538293 -0.477870 -0.102220 9 1 0 2.595715 -0.458194 0.117163 10 1 0 1.213000 -1.404492 -0.554377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081139 0.000000 3 H 1.080124 1.805049 0.000000 4 C 1.333435 2.129990 2.127121 0.000000 5 H 2.120733 3.101576 2.497198 1.093732 0.000000 6 C 2.478441 2.773077 3.473614 1.470794 2.164999 7 H 3.305976 3.680842 4.217613 2.164997 2.483439 8 C 3.083357 2.976466 4.134068 2.478479 3.306004 9 H 4.134068 3.948788 5.196703 3.473630 4.217602 10 H 2.976452 2.667358 3.948755 2.773114 3.680883 6 7 8 9 10 6 C 0.000000 7 H 1.093753 0.000000 8 C 1.333414 2.120698 0.000000 9 H 2.127094 2.497126 1.080119 0.000000 10 H 2.129956 3.101550 1.081152 1.805089 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 -1.538279 -0.477883 0.102223 2 1 0 -1.212997 -1.404494 0.554378 3 1 0 -2.595701 -0.458274 -0.117188 4 6 0 -0.719476 0.543322 -0.152238 5 1 0 -1.085421 1.470189 -0.603073 6 6 0 0.719459 0.543286 0.152229 7 1 0 1.085416 1.470139 0.603134 8 6 0 1.538293 -0.477870 -0.102220 9 1 0 2.595715 -0.458195 0.117163 10 1 0 1.213000 -1.404492 -0.554377 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5116196 5.5952057 4.6174502 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.906925809184 -0.903067726761 0.193173411491 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 H2 Shell 2 S 6 bf 5 - 5 -2.292232225714 -2.654108858177 1.047622531106 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 H3 Shell 3 S 6 bf 6 - 6 -4.905163789459 -0.866011730419 -0.221453289051 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 C4 Shell 4 SP 6 bf 7 - 10 -1.359612038011 1.026729772642 -0.287688190009 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 H5 Shell 5 S 6 bf 11 - 11 -2.051147555135 2.778254687662 -1.139642871129 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 C6 Shell 6 SP 6 bf 12 - 15 1.359581035001 1.026661257239 0.287671056492 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 16 - 16 2.051139853983 2.778159469268 1.139758018441 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 C8 Shell 8 SP 6 bf 17 - 20 2.906952698925 -0.903044197855 -0.193167868294 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 H9 Shell 9 S 6 bf 21 - 21 4.905190692448 -0.865862303066 0.221405919916 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 22 - 22 2.292237703489 -2.654105896861 -1.047620767362 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6110059514 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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. SCF Done: E(RPM6) = 0.464522497618E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94200 -0.80282 -0.68313 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43498 -0.41334 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06360 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94200 -0.80282 -0.68313 -0.61422 1 1 C 1S 0.36780 0.47758 0.37313 0.22774 0.04134 2 1PX 0.11685 0.02855 -0.10601 -0.12948 -0.34819 3 1PY 0.10338 0.09707 -0.13108 -0.29625 0.14081 4 1PZ -0.02203 -0.02764 0.01883 0.11761 -0.09459 5 2 H 1S 0.14536 0.17416 0.22758 0.26515 -0.14749 6 3 H 1S 0.12214 0.21094 0.22887 0.17466 0.25331 7 4 C 1S 0.50838 0.32408 -0.28405 -0.30964 -0.00226 8 1PX 0.05422 -0.22628 -0.23240 0.14600 -0.29117 9 1PY -0.08925 -0.10314 -0.23134 -0.13395 0.30507 10 1PZ 0.03970 0.01370 0.01214 0.12952 -0.11787 11 5 H 1S 0.18135 0.13801 -0.19875 -0.27755 0.26569 12 6 C 1S 0.50840 -0.32404 -0.28403 0.30966 -0.00226 13 1PX -0.05421 -0.22631 0.23240 0.14596 0.29118 14 1PY -0.08926 0.10314 -0.23133 0.13395 0.30507 15 1PZ -0.03970 0.01369 -0.01214 0.12953 0.11789 16 7 H 1S 0.18136 -0.13799 -0.19874 0.27755 0.26569 17 8 C 1S 0.36782 -0.47758 0.37310 -0.22777 0.04133 18 1PX -0.11686 0.02855 0.10600 -0.12951 0.34820 19 1PY 0.10339 -0.09707 -0.13106 0.29624 0.14086 20 1PZ 0.02203 -0.02764 -0.01883 0.11761 0.09461 21 9 H 1S 0.12215 -0.21094 0.22885 -0.17469 0.25331 22 10 H 1S 0.14537 -0.17415 0.22755 -0.26516 -0.14753 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43498 -0.41334 1 1 C 1S -0.01893 0.01256 -0.01538 -0.00804 -0.04585 2 1PX 0.15631 0.44839 0.19231 -0.31085 -0.14297 3 1PY 0.40276 0.07152 -0.38439 0.11567 0.06709 4 1PZ -0.16565 0.15121 0.08613 -0.12743 0.42735 5 2 H 1S -0.27102 0.09246 0.31056 -0.21707 0.04645 6 3 H 1S -0.09519 -0.32544 -0.17143 0.27259 0.01844 7 4 C 1S 0.00865 0.05356 0.08177 0.05076 0.02545 8 1PX -0.31055 -0.04399 0.06029 0.40076 -0.08543 9 1PY -0.30630 -0.24140 0.20671 -0.14850 0.32670 10 1PZ 0.00018 0.24782 -0.24998 0.11103 0.38981 11 5 H 1S -0.11288 -0.17843 0.25736 -0.23392 0.14535 12 6 C 1S 0.00865 -0.05357 -0.08177 0.05077 -0.02543 13 1PX 0.31053 -0.04404 0.06034 -0.40071 -0.08565 14 1PY -0.30626 0.24139 -0.20673 -0.14836 -0.32681 15 1PZ -0.00016 0.24782 -0.24999 -0.11128 0.38977 16 7 H 1S -0.11285 0.17842 -0.25736 -0.23389 -0.14547 17 8 C 1S -0.01894 -0.01255 0.01538 -0.00805 0.04584 18 1PX -0.15632 0.44841 0.19223 0.31092 -0.14281 19 1PY 0.40272 -0.07152 0.38442 0.11575 -0.06705 20 1PZ 0.16564 0.15121 0.08611 0.12721 0.42744 21 9 H 1S -0.09520 0.32546 0.17138 0.27260 -0.01831 22 10 H 1S -0.27101 -0.09246 -0.31056 -0.21707 -0.04656 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06360 0.15998 0.19575 1 1 C 1S 0.02270 0.02398 -0.03302 -0.00367 -0.08192 2 1PX -0.07059 -0.07674 -0.10636 0.13605 -0.01752 3 1PY 0.23475 0.23119 0.13206 -0.00089 -0.29747 4 1PZ 0.49377 0.48058 0.40993 0.03069 0.09043 5 2 H 1S -0.00856 0.00158 -0.00259 -0.09534 -0.25143 6 3 H 1S -0.01038 -0.00735 0.01032 0.21662 0.08785 7 4 C 1S -0.00547 -0.00903 0.00688 0.27187 -0.03597 8 1PX -0.07224 0.08606 0.09144 0.57615 -0.04520 9 1PY 0.11065 -0.16869 -0.21613 -0.02100 -0.35054 10 1PZ 0.41748 -0.41348 -0.49319 0.12131 0.20119 11 5 H 1S -0.06054 -0.04695 0.06008 0.05916 0.39819 12 6 C 1S -0.00547 0.00903 0.00688 -0.27189 -0.03604 13 1PX 0.07224 0.08606 -0.09147 0.57613 0.04525 14 1PY 0.11064 0.16869 -0.21617 0.02101 -0.35063 15 1PZ -0.41744 -0.41343 0.49321 0.12135 -0.20123 16 7 H 1S -0.06054 0.04695 0.06009 -0.05918 0.39833 17 8 C 1S 0.02269 -0.02398 -0.03302 0.00370 -0.08189 18 1PX 0.07056 -0.07671 0.10635 0.13603 0.01755 19 1PY 0.23473 -0.23118 0.13208 0.00093 -0.29753 20 1PZ -0.49374 0.48055 -0.40997 0.03068 -0.09044 21 9 H 1S -0.01038 0.00734 0.01033 -0.21663 0.08781 22 10 H 1S -0.00856 -0.00157 -0.00259 0.09534 -0.25151 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21753 0.23287 0.23334 1 1 C 1S 0.07948 -0.19059 -0.09228 -0.17821 0.40703 2 1PX 0.07990 -0.22683 -0.44238 0.37090 -0.11855 3 1PY -0.18259 -0.36104 -0.12652 -0.07869 0.09155 4 1PZ 0.10782 0.11592 -0.04480 0.10398 -0.05622 5 2 H 1S -0.30259 -0.13343 0.13432 -0.08305 -0.15161 6 3 H 1S 0.04520 -0.02374 -0.34979 0.46046 -0.39187 7 4 C 1S -0.24519 0.39104 0.26610 -0.04237 -0.23190 8 1PX -0.04807 -0.15191 -0.17584 -0.22281 0.20450 9 1PY -0.29874 -0.22532 -0.14656 0.12031 0.03945 10 1PZ 0.07867 0.03273 0.04459 -0.08826 0.00843 11 5 H 1S 0.43703 -0.15062 -0.10852 -0.14986 0.18311 12 6 C 1S 0.24517 -0.39068 0.26658 0.04333 -0.23179 13 1PX -0.04805 -0.15165 0.17606 -0.22198 -0.20544 14 1PY 0.29864 0.22511 -0.14677 -0.12042 0.03901 15 1PZ 0.07863 0.03266 -0.04459 -0.08821 -0.00878 16 7 H 1S -0.43693 0.15048 -0.10876 0.14907 0.18373 17 8 C 1S -0.07953 0.19037 -0.09247 0.17662 0.40773 18 1PX 0.07987 -0.22633 0.44265 0.37044 0.11998 19 1PY 0.18250 0.36086 -0.12696 0.07833 0.09199 20 1PZ 0.10778 0.11597 0.04465 0.10374 0.05667 21 9 H 1S -0.04512 0.02341 -0.34984 -0.45892 -0.39366 22 10 H 1S 0.30251 0.13364 0.13412 0.08364 -0.15118 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20129 -0.37802 2 1PX -0.07833 -0.06675 3 1PY 0.30191 0.14915 4 1PZ -0.14608 -0.06874 5 2 H 1S 0.42473 0.40852 6 3 H 1S 0.02449 0.16874 7 4 C 1S -0.17929 -0.01351 8 1PX 0.11245 -0.02083 9 1PY -0.15703 -0.28345 10 1PZ 0.10933 0.08056 11 5 H 1S 0.27964 0.20758 12 6 C 1S -0.17927 0.01333 13 1PX -0.11244 -0.02095 14 1PY -0.15722 0.28337 15 1PZ -0.10940 0.08051 16 7 H 1S 0.27977 -0.20737 17 8 C 1S -0.20151 0.37796 18 1PX 0.07841 -0.06675 19 1PY 0.30199 -0.14894 20 1PZ 0.14613 -0.06865 21 9 H 1S 0.02454 -0.16872 22 10 H 1S 0.42498 -0.40830 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03932 1.09647 3 1PY -0.05133 -0.04587 1.06592 4 1PZ 0.00989 0.02897 -0.02952 1.04955 5 2 H 1S 0.55356 0.27023 -0.68628 0.34063 0.84622 6 3 H 1S 0.55678 -0.79039 0.04327 -0.17564 -0.00046 7 4 C 1S 0.32542 0.32342 0.38968 -0.09259 0.00428 8 1PX -0.30035 -0.11389 -0.39576 -0.05573 0.01144 9 1PY -0.39597 -0.40491 -0.19130 0.40212 0.01452 10 1PZ 0.09592 -0.05724 0.39952 0.79969 -0.00338 11 5 H 1S -0.00799 -0.00465 -0.02167 0.01317 0.08890 12 6 C 1S -0.00453 -0.01839 0.00050 -0.01514 -0.01916 13 1PX 0.01081 0.02878 0.00663 -0.00265 0.02848 14 1PY 0.00785 -0.00177 -0.01070 -0.03008 0.00012 15 1PZ 0.00458 0.02115 0.01217 -0.01011 0.00393 16 7 H 1S 0.03270 0.04103 0.00362 -0.07033 0.00639 17 8 C 1S -0.01061 -0.01277 0.01819 0.03163 0.00229 18 1PX 0.01277 0.00768 0.00472 0.00012 -0.00958 19 1PY 0.01819 -0.00472 0.04766 0.09508 -0.00111 20 1PZ -0.03163 0.00012 -0.09508 -0.13937 0.00728 21 9 H 1S 0.00387 0.00206 -0.00700 -0.01000 -0.00279 22 10 H 1S 0.00229 0.00958 -0.00111 -0.00728 0.01504 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10586 8 1PX -0.00118 -0.01170 0.97876 9 1PY 0.00992 0.05838 -0.02667 1.03797 10 1PZ -0.00283 -0.02511 0.00894 -0.03114 0.99011 11 5 H 1S -0.02232 0.56277 -0.27291 0.68032 -0.32750 12 6 C 1S 0.05261 0.26146 0.46085 -0.02298 0.10656 13 1PX -0.07809 -0.46084 -0.63712 0.02240 -0.18302 14 1PY -0.00600 -0.02296 -0.02238 0.09255 -0.01956 15 1PZ -0.01769 -0.10656 -0.18302 0.01956 0.18112 16 7 H 1S -0.01135 -0.02063 -0.02969 0.01341 0.01622 17 8 C 1S 0.00387 -0.00453 -0.01082 0.00786 -0.00458 18 1PX -0.00206 0.01839 0.02878 0.00177 0.02115 19 1PY -0.00700 0.00050 -0.00663 -0.01070 -0.01218 20 1PZ 0.01000 0.01514 -0.00264 0.03008 -0.01011 21 9 H 1S 0.00861 0.05261 0.07810 -0.00600 0.01769 22 10 H 1S -0.00279 -0.01915 -0.02848 0.00013 -0.00393 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02064 1.10585 13 1PX 0.02969 0.01170 0.97877 14 1PY 0.01341 0.05838 0.02667 1.03798 15 1PZ -0.01622 0.02511 0.00894 0.03114 0.99012 16 7 H 1S -0.00239 0.56275 0.27291 0.68032 0.32753 17 8 C 1S 0.03270 0.32543 0.30036 -0.39596 -0.09592 18 1PX -0.04103 -0.32344 -0.11391 0.40492 -0.05722 19 1PY 0.00362 0.38967 0.39576 -0.19126 -0.39952 20 1PZ 0.07032 0.09259 -0.05574 -0.40214 0.79968 21 9 H 1S -0.01135 -0.01424 0.00119 0.00992 0.00282 22 10 H 1S 0.00639 0.00428 -0.01144 0.01451 0.00338 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX 0.00465 0.03932 1.09646 19 1PY -0.02167 -0.05134 0.04587 1.06592 20 1PZ -0.01317 -0.00989 0.02896 0.02952 1.04955 21 9 H 1S -0.02232 0.55679 0.79038 0.04330 0.17563 22 10 H 1S 0.08891 0.55355 -0.27021 -0.68629 -0.34063 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00046 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09647 3 1PY 0.00000 0.00000 1.06592 4 1PZ 0.00000 0.00000 0.00000 1.04955 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03797 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99011 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97877 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09646 19 1PY 0.00000 0.00000 0.00000 1.06592 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04955 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09647 3 1PY 1.06592 4 1PZ 1.04955 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03797 10 1PZ 0.99011 11 5 H 1S 0.85877 12 6 C 1S 1.10585 13 1PX 0.97877 14 1PY 1.03798 15 1PZ 0.99012 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09646 19 1PY 1.06592 20 1PZ 1.04955 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331131 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846223 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112704 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112716 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858774 0.000000 0.000000 0.000000 8 C 0.000000 4.331131 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.331131 2 H 0.153777 3 H 0.148835 4 C -0.112704 5 H 0.141228 6 C -0.112716 7 H 0.141226 8 C -0.331131 9 H 0.148838 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028519 4 C 0.028524 6 C 0.028509 8 C -0.028514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1424 Z= 0.0000 Tot= 0.1424 N-N= 7.061100595139D+01 E-N=-1.143424245153D+02 KE=-1.311232786566D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034314 -1.013623 2 O -0.941998 -0.919929 3 O -0.802825 -0.789249 4 O -0.683128 -0.673585 5 O -0.614225 -0.577710 6 O -0.544824 -0.475393 7 O -0.536704 -0.498288 8 O -0.471842 -0.460860 9 O -0.434982 -0.423346 10 O -0.413337 -0.383754 11 O -0.358999 -0.340428 12 V 0.019437 -0.241452 13 V 0.063599 -0.213468 14 V 0.159977 -0.164503 15 V 0.195748 -0.190147 16 V 0.210843 -0.215671 17 V 0.214469 -0.145242 18 V 0.217529 -0.160806 19 V 0.232868 -0.178392 20 V 0.233337 -0.205556 21 V 0.235898 -0.192301 22 V 0.242627 -0.195008 Total kinetic energy from orbitals=-1.311232786566D+01 1|1| IMPERIAL COLLEGE-CHWS-293|SP|RPM6|ZDO|C4H6|KSG115|12-Dec-2017|0|| # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Titl e Card Required||0,1|C,0,-1.538279,-0.477883,0.102223|H,0,-1.212997,-1 .404494,0.554378|H,0,-2.595701,-0.458274,-0.117188|C,0,-0.719476,0.543 322,-0.152238|H,0,-1.085421,1.470189,-0.603073|C,0,0.719459,0.543286,0 .152229|H,0,1.085416,1.470139,0.603134|C,0,1.538293,-0.47787,-0.10222| H,0,2.595715,-0.458194,0.117163|H,0,1.213,-1.404492,-0.554377||Version =EM64W-G09RevD.01|State=1-A|HF=0.0464522|RMSD=4.904e-009|Dipole=-0.000 0067,0.0560438,0.0000066|PG=C01 [X(C4H6)]||@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 11:22:33 2017.