Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4208. 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 22-Jan-2018 ****************************************** %chk=H:\Year 3\Computational Lab\Exercise 1\Ethylene minimum PM6 energy calc.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 1.3335 -0.86579 0. H 1.88733 0.0622 0. H 1.96874 -1.73967 0. C 0. -0.93516 0. H -0.5039 -1.90709 0. C -0.90948 0.21762 0. H -1.97199 -0.04627 0. C -0.5317 1.49837 0. H 0.4997 1.82104 0. H -1.23376 2.31953 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333500 -0.865792 0.000000 2 1 0 1.887333 0.062203 0.000000 3 1 0 1.968738 -1.739671 0.000000 4 6 0 0.000000 -0.935156 0.000000 5 1 0 -0.503901 -1.907092 0.000000 6 6 0 -0.909485 0.217621 0.000000 7 1 0 -1.971993 -0.046270 0.000000 8 6 0 -0.531702 1.498370 0.000000 9 1 0 0.499701 1.821035 0.000000 10 1 0 -1.233759 2.319533 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080696 0.000000 3 H 1.080367 1.803712 0.000000 4 C 1.335303 2.134654 2.126776 0.000000 5 H 2.111953 3.097760 2.478300 1.094795 0.000000 6 C 2.490937 2.801133 3.480684 1.468352 2.163077 7 H 3.405569 3.860850 4.289168 2.163070 2.370222 8 C 3.011352 2.813237 4.091101 2.490934 3.405575 9 H 2.813230 2.240315 3.851843 2.801123 3.860848 10 H 4.091101 3.851850 5.170408 3.480683 4.289178 6 7 8 9 10 6 C 0.000000 7 H 1.094788 0.000000 8 C 1.335304 2.111954 0.000000 9 H 2.134653 3.097757 1.080697 0.000000 10 H 2.126778 2.478309 1.080367 1.803714 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333500 0.865792 0.000000 2 1 0 1.887333 -0.062203 0.000000 3 1 0 1.968738 1.739671 0.000000 4 6 0 0.000000 0.935156 0.000000 5 1 0 -0.503901 1.907092 0.000000 6 6 0 -0.909485 -0.217621 0.000000 7 1 0 -1.971993 0.046270 0.000000 8 6 0 -0.531702 -1.498370 0.000000 9 1 0 0.499701 -1.821035 0.000000 10 1 0 -1.233759 -2.319533 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039328 5.8644285 4.5699745 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.519949949568 1.636109468020 0.000000000000 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 3.566541889532 -0.117546498538 0.000000000000 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 3.720375720826 3.287501698676 0.000000000000 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 0.000000000000 1.767187898785 0.000000000000 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 -0.952234361583 3.603881171860 0.000000000000 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 -1.718677398786 -0.411244642496 0.000000000000 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 -3.726526287833 0.087437810568 0.000000000000 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 -1.004770836497 -2.831508419301 0.000000000000 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 0.944298669365 -3.441258014128 0.000000000000 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 -2.331465916015 -4.383281998494 0.000000000000 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 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.7006562082 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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= 19 J= 6 Cut=1.00D-07 Err=2.45D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142387425E-01 A.U. after 12 cycles NFock= 11 Conv=0.15D-08 -V/T= 1.0036 ********************************************************************** 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 -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55079 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 1 1 C 1S 0.37195 0.47545 0.36560 0.23637 0.05422 2 1PX -0.15391 -0.09563 0.16610 0.34243 0.11631 3 1PY -0.02163 0.04959 -0.01553 -0.09802 0.37134 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.15112 0.16815 0.23396 0.26254 -0.14142 6 3 H 1S 0.12405 0.21221 0.21788 0.19466 0.26267 7 4 C 1S 0.50457 0.32705 -0.29127 -0.30670 -0.01055 8 1PX 0.04025 0.22275 0.32913 0.00666 -0.05035 9 1PY -0.10445 0.10826 0.02311 -0.21606 0.43080 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17932 0.14402 -0.20638 -0.26393 0.26155 12 6 C 1S 0.50457 -0.32705 -0.29127 0.30670 -0.01055 13 1PX 0.11095 0.05345 0.05412 -0.21168 -0.43069 14 1PY -0.01484 0.24183 -0.32548 -0.04380 -0.05128 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17933 -0.14402 -0.20638 0.26393 0.26154 17 8 C 1S 0.37195 -0.47545 0.36561 -0.23637 0.05422 18 1PX -0.01478 0.07048 0.05376 -0.17502 -0.33407 19 1PY 0.15472 -0.08147 -0.15793 0.31021 -0.19954 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15112 -0.16815 0.23396 -0.26254 -0.14141 22 10 H 1S 0.12405 -0.21220 0.21788 -0.19465 0.26267 6 7 8 9 10 O O O O O Eigenvalues -- -0.55079 -0.52090 -0.45601 -0.43939 -0.43741 1 1 C 1S -0.01542 -0.04072 0.03631 0.00189 0.00000 2 1PX -0.42407 0.27986 -0.23966 -0.10863 0.00000 3 1PY 0.18332 0.41104 0.32988 -0.33226 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 5 2 H 1S -0.28163 -0.15363 -0.28817 0.20858 0.00000 6 3 H 1S -0.08497 0.33756 0.11951 -0.27502 0.00000 7 4 C 1S 0.01049 -0.04942 -0.08355 -0.05111 0.00000 8 1PX 0.42950 -0.21752 0.28328 0.14369 0.00000 9 1PY 0.03918 0.18937 -0.21774 0.42404 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 11 5 H 1S -0.11685 0.16703 -0.31694 0.23580 0.00000 12 6 C 1S 0.01049 0.04942 0.08355 -0.05111 0.00000 13 1PX 0.06184 0.23479 -0.27770 -0.37894 0.00000 14 1PY -0.42683 -0.16747 0.22482 -0.23843 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 16 7 H 1S -0.11686 -0.16703 0.31695 0.23579 0.00000 17 8 C 1S -0.01543 0.04072 -0.03631 0.00189 0.00000 18 1PX -0.27698 0.33463 0.37660 0.29785 0.00000 19 1PY 0.36977 0.36783 -0.15630 0.18298 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 21 9 H 1S -0.28163 0.15363 0.28818 0.20857 0.00000 22 10 H 1S -0.08498 -0.33756 -0.11952 -0.27502 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07396 0.16137 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 0.01008 -0.09271 2 1PX 0.00000 0.00000 0.00000 0.08240 0.26684 3 1PY 0.00000 0.00000 0.00000 0.11492 -0.18125 4 1PZ 0.56534 0.55578 -0.42472 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.09287 -0.24177 6 3 H 1S 0.00000 0.00000 0.00000 -0.22256 0.08029 7 4 C 1S 0.00000 0.00000 0.00000 -0.27643 -0.02243 8 1PX 0.00000 0.00000 0.00000 0.34234 0.32572 9 1PY 0.00000 0.00000 0.00000 0.47424 -0.23741 10 1PZ 0.42472 -0.43716 0.56535 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 -0.05687 0.39938 12 6 C 1S 0.00000 0.00000 0.00000 0.27642 -0.02241 13 1PX 0.00000 0.00000 0.00000 0.38156 0.30668 14 1PY 0.00000 0.00000 0.00000 0.44330 -0.26153 15 1PZ -0.42472 -0.43716 -0.56534 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.05688 0.39936 17 8 C 1S 0.00000 0.00000 0.00000 -0.01008 -0.09271 18 1PX 0.00000 0.00000 0.00000 0.09259 0.23837 19 1PY 0.00000 0.00000 0.00000 0.10688 -0.21734 20 1PZ -0.56534 0.55578 0.42472 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 -0.09287 -0.24177 22 10 H 1S 0.00000 0.00000 0.00000 0.22256 0.08029 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21557 0.21592 0.23005 0.23271 1 1 C 1S 0.13018 -0.16654 0.11843 0.42464 -0.19103 2 1PX -0.03526 0.43999 -0.34708 0.16993 -0.17324 3 1PY -0.18374 -0.13609 -0.29826 -0.06837 -0.34206 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.26036 -0.21394 -0.18213 -0.39279 -0.05621 6 3 H 1S 0.06457 0.00029 0.33821 -0.32301 0.46044 7 4 C 1S -0.34825 0.29945 -0.25772 -0.01749 -0.04057 8 1PX 0.17037 0.34449 -0.22742 -0.13468 0.04374 9 1PY -0.14246 -0.07440 -0.02477 0.05748 0.26997 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.45334 -0.01873 0.10177 -0.07581 -0.15787 12 6 C 1S 0.34821 -0.29961 -0.25758 -0.01748 0.04059 13 1PX -0.17820 -0.15253 -0.02872 -0.08722 0.25238 14 1PY 0.13259 0.31786 0.22673 0.11762 0.10534 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.45333 0.01880 0.10182 -0.07580 0.15787 17 8 C 1S -0.13016 0.16661 0.11835 0.42465 0.19098 18 1PX -0.17049 -0.23462 0.20946 0.10601 -0.29235 19 1PY -0.07698 0.39649 0.40673 -0.14938 -0.24807 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.26036 0.21383 -0.18230 -0.39278 0.05624 22 10 H 1S -0.06453 -0.00009 0.33822 -0.32306 -0.46039 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S 0.14787 0.36583 2 1PX -0.15196 0.07818 3 1PY 0.30147 -0.16640 4 1PZ 0.00000 0.00000 5 2 H 1S 0.18352 -0.41332 6 3 H 1S -0.24514 -0.15222 7 4 C 1S -0.30091 0.02262 8 1PX -0.08058 -0.23647 9 1PY -0.24768 0.18629 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33464 -0.21730 12 6 C 1S -0.30092 -0.02264 13 1PX 0.22214 0.23622 14 1PY 0.13601 -0.18662 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33465 0.21732 17 8 C 1S 0.14790 -0.36582 18 1PX -0.32855 -0.18004 19 1PY 0.07762 0.03732 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18349 0.41333 22 10 H 1S -0.24517 0.15221 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.06299 1.03722 3 1PY -0.00279 -0.00008 1.14490 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.55322 0.39163 -0.71191 0.00000 0.84848 6 3 H 1S 0.55665 0.45150 0.67379 0.00000 -0.00074 7 4 C 1S 0.32466 -0.51254 0.01400 0.00000 0.00425 8 1PX 0.50569 -0.60584 0.04150 0.00000 -0.01959 9 1PY -0.04412 0.05637 0.12145 0.00000 0.00249 10 1PZ 0.00000 0.00000 0.00000 0.96615 0.00000 11 5 H 1S -0.00909 0.02207 -0.01240 0.00000 0.08904 12 6 C 1S -0.00325 0.00789 0.02039 0.00000 -0.02032 13 1PX -0.01646 0.02284 0.00475 0.00000 -0.01751 14 1PY -0.00311 0.02058 0.01783 0.00000 -0.02111 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 H 1S 0.03979 -0.05215 -0.00087 0.00000 0.00664 17 8 C 1S -0.01941 0.00150 0.01462 0.00000 0.00204 18 1PX -0.01387 -0.01165 0.01624 0.00000 0.00737 19 1PY -0.00486 0.00896 -0.00562 0.00000 0.00990 20 1PZ 0.00000 0.00000 0.00000 -0.25701 0.00000 21 9 H 1S 0.00204 -0.00792 -0.00948 0.00000 0.03310 22 10 H 1S 0.00667 0.00275 -0.00470 0.00000 -0.00268 6 7 8 9 10 6 3 H 1S 0.85173 7 4 C 1S -0.01490 1.10542 8 1PX -0.00708 -0.03996 0.98965 9 1PY 0.00821 0.05053 -0.04146 1.04010 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 11 5 H 1S -0.02250 0.56166 -0.37196 0.71568 0.00000 12 6 C 1S 0.05298 0.26362 -0.27151 -0.39149 0.00000 13 1PX 0.05518 0.31757 -0.20633 -0.39539 0.00000 14 1PY 0.05749 0.35516 -0.33807 -0.38183 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25701 16 7 H 1S -0.01326 -0.02344 0.01121 0.02264 0.00000 17 8 C 1S 0.00667 -0.00325 -0.00081 0.01673 0.00000 18 1PX 0.00521 -0.01799 0.01237 0.00224 0.00000 19 1PY -0.00158 -0.01242 0.01808 0.02830 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 21 9 H 1S -0.00268 -0.02032 0.01645 0.02194 0.00000 22 10 H 1S 0.00713 0.05298 -0.04307 -0.06705 0.00000 11 12 13 14 15 11 5 H 1S 0.86232 12 6 C 1S -0.02344 1.10542 13 1PX -0.01941 -0.05844 1.05614 14 1PY -0.01618 0.02710 -0.02555 0.97362 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 H 1S -0.01269 0.56166 -0.78259 0.19520 0.00000 17 8 C 1S 0.03979 0.32466 0.16059 -0.48153 0.00000 18 1PX -0.01129 -0.13290 0.05991 0.20080 0.00000 19 1PY 0.05092 0.49521 0.21567 -0.54430 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96615 21 9 H 1S 0.00664 0.00425 -0.00698 0.01848 0.00000 22 10 H 1S -0.01326 -0.01490 -0.00964 0.00497 0.00000 16 17 18 19 20 16 7 H 1S 0.86232 17 8 C 1S -0.00909 1.12018 18 1PX 0.01720 0.01737 1.13911 19 1PY -0.01858 -0.06061 0.02430 1.04301 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 21 9 H 1S 0.08904 0.55322 0.78350 -0.21521 0.00000 22 10 H 1S -0.02250 0.55665 -0.55021 -0.59591 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00074 0.85173 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.00000 1.03722 3 1PY 0.00000 0.00000 1.14490 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84848 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 0.85173 7 4 C 1S 0.00000 1.10542 8 1PX 0.00000 0.00000 0.98965 9 1PY 0.00000 0.00000 0.00000 1.04010 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 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 0.86232 12 6 C 1S 0.00000 1.10542 13 1PX 0.00000 0.00000 1.05614 14 1PY 0.00000 0.00000 0.00000 0.97362 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 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 0.86232 17 8 C 1S 0.00000 1.12018 18 1PX 0.00000 0.00000 1.13911 19 1PY 0.00000 0.00000 0.00000 1.04301 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 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 0.84848 22 10 H 1S 0.00000 0.85173 Gross orbital populations: 1 1 1 C 1S 1.12018 2 1PX 1.03722 3 1PY 1.14490 4 1PZ 1.02144 5 2 H 1S 0.84848 6 3 H 1S 0.85173 7 4 C 1S 1.10542 8 1PX 0.98965 9 1PY 1.04010 10 1PZ 0.97856 11 5 H 1S 0.86232 12 6 C 1S 1.10542 13 1PX 1.05614 14 1PY 0.97362 15 1PZ 0.97856 16 7 H 1S 0.86232 17 8 C 1S 1.12018 18 1PX 1.13911 19 1PY 1.04301 20 1PZ 1.02144 21 9 H 1S 0.84848 22 10 H 1S 0.85173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323742 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848475 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851730 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113729 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862324 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113728 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 0.862325 0.000000 0.000000 0.000000 8 C 0.000000 4.323741 0.000000 0.000000 9 H 0.000000 0.000000 0.848475 0.000000 10 H 0.000000 0.000000 0.000000 0.851730 Mulliken charges: 1 1 C -0.323742 2 H 0.151525 3 H 0.148270 4 C -0.113729 5 H 0.137676 6 C -0.113728 7 H 0.137675 8 C -0.323741 9 H 0.151525 10 H 0.148270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023948 4 C 0.023947 6 C 0.023948 8 C -0.023947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0574 Y= 0.0453 Z= 0.0000 Tot= 0.0732 N-N= 7.070065620823D+01 E-N=-1.145167796966D+02 KE=-1.311495390441D+01 Symmetry A' KE=-1.164026513818D+01 Symmetry A" KE=-1.474688766226D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034435 -1.014436 2 O -0.940363 -0.918026 3 O -0.809634 -0.795560 4 O -0.676663 -0.666208 5 O -0.620607 -0.584028 6 O -0.550785 -0.482112 7 O -0.520898 -0.489661 8 O -0.456013 -0.443482 9 O -0.439392 -0.426620 10 O -0.437408 -0.402449 11 O -0.351678 -0.334895 12 V 0.011034 -0.246705 13 V 0.073961 -0.204910 14 V 0.161368 -0.165058 15 V 0.189868 -0.192094 16 V 0.213389 -0.227181 17 V 0.215572 -0.130118 18 V 0.215923 -0.165453 19 V 0.230048 -0.221605 20 V 0.232714 -0.178879 21 V 0.234021 -0.179247 22 V 0.244735 -0.191822 Total kinetic energy from orbitals=-1.311495390441D+01 1|1| IMPERIAL COLLEGE-CHWS-275|SP|RPM6|ZDO|C4H6|AP6715|22-Jan-2018|0|| # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Titl e Card Required||0,1|C,0,1.33350008,-0.86579184,0.|H,0,1.88733268,0.06 220293,0.|H,0,1.96873804,-1.73967097,0.|C,0,0.,-0.93515556,0.|H,0,-0.5 0390072,-1.90709178,0.|C,0,-0.90948491,0.21762129,0.|H,0,-1.97199278,- 0.0462701,0.|C,0,-0.53170183,1.49836972,0.|H,0,0.49970133,1.82103531,0 .|H,0,-1.23375863,2.31953293,0.||Version=EM64W-G09RevD.01|State=1-A'|H F=0.0469142|RMSD=1.495e-009|Dipole=-0.0225995,-0.0178322,0.|PG=CS [SG( C4H6)]||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 19:19:31 2018.