Entering Link 1 = C:\G09W\l1.exe PID= 2272. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=H:\Computational Labs\Mod3\DA_cisbutadiene_opt_am1_MO_2.chk -------------------------------- # am1 geom=connectivity pop=full -------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000/1,2,3; 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 1.33351 0.86078 0. H 1.88856 -0.08617 0. H 1.95788 1.7636 0. C 0. 0.92506 0. H -0.5028 1.90935 0. C -0.90079 -0.21052 0. H -1.97367 0.05508 0. C -0.53471 -1.49442 0. H 0.51371 -1.8194 0. H -1.27175 -2.30786 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333512 0.860781 0.000000 2 1 0 1.888561 -0.086171 0.000000 3 1 0 1.957875 1.763598 0.000000 4 6 0 0.000000 0.925062 0.000000 5 1 0 -0.502798 1.909347 0.000000 6 6 0 -0.900790 -0.210525 0.000000 7 1 0 -1.973670 0.055085 0.000000 8 6 0 -0.534711 -1.494418 0.000000 9 1 0 0.513708 -1.819398 0.000000 10 1 0 -1.271745 -2.307863 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097632 0.000000 3 H 1.097683 1.851067 0.000000 4 C 1.335061 2.142254 2.129887 0.000000 5 H 2.114599 3.114593 2.464986 1.105270 0.000000 6 C 2.477863 2.792121 3.474065 1.449476 2.156908 7 H 3.403909 3.864813 4.286731 2.156904 2.366802 8 C 3.006197 2.802750 4.102152 2.477862 3.403915 9 H 2.802755 2.212306 3.863093 2.792125 3.864819 10 H 4.102154 3.863088 5.196850 3.474067 4.286740 6 7 8 9 10 6 C 0.000000 7 H 1.105269 0.000000 8 C 1.335064 2.114606 0.000000 9 H 2.142260 3.114600 1.097631 0.000000 10 H 2.129891 2.464999 1.097685 1.851065 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 1.333512 0.860781 0.000000 2 1 0 1.888561 -0.086171 0.000000 3 1 0 1.957875 1.763598 0.000000 4 6 0 0.000000 0.925062 0.000000 5 1 0 -0.502798 1.909347 0.000000 6 6 0 -0.900790 -0.210525 0.000000 7 1 0 -1.973670 0.055085 0.000000 8 6 0 -0.534711 -1.494418 0.000000 9 1 0 0.513708 -1.819398 0.000000 10 1 0 -1.271745 -2.307863 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823895 5.8951746 4.5924663 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0077677092 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 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'. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 15 Cut=1.00D-07 Err=1.67D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971831709E-01 A.U. after 11 cycles Convg = 0.3512D-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 -- -1.32734 -1.12532 -0.88834 -0.70104 -0.61968 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14489 0.14521 0.15733 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.32734 -1.12532 -0.88834 -0.70104 -0.61968 1 1 C 1S 0.37552 -0.49917 0.40401 -0.25536 -0.04108 2 1PX -0.14000 0.09825 0.13492 -0.32093 -0.09371 3 1PY -0.01751 -0.03828 -0.00467 0.08388 -0.35728 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.12719 -0.15160 0.21855 -0.25331 0.16118 6 3 H 1S 0.10645 -0.18499 0.20783 -0.19430 -0.25381 7 4 C 1S 0.52499 -0.33943 -0.30537 0.33781 0.00034 8 1PX 0.03338 -0.20919 0.31602 0.00889 0.05350 9 1PY -0.10169 -0.09096 0.04978 0.20236 -0.43640 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.15653 -0.12352 -0.17887 0.26018 -0.27961 12 6 C 1S 0.52499 0.33944 -0.30537 -0.33781 0.00033 13 1PX 0.10662 -0.04096 0.02345 0.19503 0.43712 14 1PY -0.00936 -0.22440 -0.31906 0.05472 0.04722 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.15653 0.12353 -0.17887 -0.26018 -0.27961 17 8 C 1S 0.37551 0.49917 0.40401 0.25536 -0.04108 18 1PX -0.01481 -0.05963 0.03525 0.15471 0.32658 19 1PY 0.14031 0.08696 -0.13032 -0.29342 0.17256 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.12719 0.15160 0.21855 0.25331 0.16118 22 10 H 1S 0.10645 0.18499 0.20783 0.19429 -0.25381 6 7 8 9 10 O O O O O Eigenvalues -- -0.55138 -0.51394 -0.44832 -0.44171 -0.43756 1 1 C 1S -0.02660 -0.03123 0.03496 0.00000 -0.00186 2 1PX -0.42166 0.26246 -0.24250 0.00000 -0.10038 3 1PY 0.15401 0.39447 0.30644 0.00000 -0.31584 4 1PZ 0.00000 0.00000 0.00000 0.42312 0.00000 5 2 H 1S -0.29022 -0.16169 -0.31745 0.00000 0.23622 6 3 H 1S -0.10515 0.36237 0.12762 0.00000 -0.30674 7 4 C 1S 0.01823 -0.03864 -0.07876 0.00000 -0.03874 8 1PX 0.43292 -0.20889 0.27280 0.00000 0.12450 9 1PY 0.04600 0.19287 -0.19809 0.00000 0.39653 10 1PZ 0.00000 0.00000 0.00000 0.56654 0.00000 11 5 H 1S -0.11235 0.18640 -0.33035 0.00000 0.25700 12 6 C 1S 0.01823 0.03864 0.07875 0.00000 -0.03874 13 1PX 0.05373 0.23536 -0.25499 0.00000 -0.35778 14 1PY -0.43203 -0.15951 0.22055 0.00000 -0.21148 15 1PZ 0.00000 0.00000 0.00000 0.56654 0.00000 16 7 H 1S -0.11235 -0.18641 0.33036 0.00000 0.25698 17 8 C 1S -0.02660 0.03123 -0.03496 0.00000 -0.00186 18 1PX -0.24593 0.32439 0.35360 0.00000 0.28470 19 1PY 0.37555 0.34534 -0.16638 0.00000 0.16964 20 1PZ 0.00000 0.00000 0.00000 0.42312 0.00000 21 9 H 1S -0.29022 0.16169 0.31746 0.00000 0.23621 22 10 H 1S -0.10515 -0.36237 -0.12764 0.00000 -0.30674 11 12 13 14 15 O V V V V Eigenvalues -- -0.34382 0.01708 0.08501 0.14489 0.14521 1 1 C 1S 0.00000 0.00000 0.00000 0.10038 0.03316 2 1PX 0.00000 0.00000 0.00000 0.02854 0.08815 3 1PY 0.00000 0.00000 0.00000 0.31633 -0.27053 4 1PZ -0.56345 0.56654 -0.42723 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.18130 -0.29922 6 3 H 1S 0.00000 0.00000 0.00000 -0.36966 0.14339 7 4 C 1S 0.00000 0.00000 0.00000 -0.21645 -0.15605 8 1PX 0.00000 0.00000 0.00000 0.14906 0.16548 9 1PY 0.00000 0.00000 0.00000 0.37812 -0.25465 10 1PZ -0.42722 -0.42312 0.56345 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 -0.08596 0.43746 12 6 C 1S 0.00000 0.00000 0.00000 0.21640 -0.15612 13 1PX 0.00000 0.00000 0.00000 0.33437 0.28550 14 1PY 0.00000 0.00000 0.00000 0.23117 -0.10326 15 1PZ 0.42723 -0.42312 -0.56345 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.08610 0.43743 17 8 C 1S 0.00000 0.00000 0.00000 -0.10037 0.03319 18 1PX 0.00000 0.00000 0.00000 0.30163 0.28338 19 1PY 0.00000 0.00000 0.00000 0.09977 -0.02430 20 1PZ 0.56345 0.56654 0.42722 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 -0.18140 -0.29916 22 10 H 1S 0.00000 0.00000 0.00000 0.36972 0.14326 16 17 18 19 20 V V V V V Eigenvalues -- 0.15733 0.16932 0.18711 0.18932 0.20812 1 1 C 1S -0.27587 -0.39780 0.19875 -0.10216 -0.15355 2 1PX 0.01152 -0.16827 0.35408 0.19332 0.43827 3 1PY 0.10091 -0.05971 -0.04967 0.38849 -0.14457 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.31624 0.31168 -0.33833 0.24852 -0.14707 6 3 H 1S 0.14149 0.42787 -0.26464 -0.26888 -0.00164 7 4 C 1S 0.34127 0.04782 0.27210 -0.00048 0.32040 8 1PX -0.07353 0.15774 -0.12605 0.23310 0.29430 9 1PY 0.10788 -0.02094 0.01624 -0.23006 0.13859 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S -0.40004 0.04533 -0.24078 0.24481 -0.18250 12 6 C 1S -0.34128 0.04781 -0.27210 -0.00051 0.32039 13 1PX 0.12178 0.05629 0.04448 0.27708 -0.06800 14 1PY -0.04704 -0.14884 -0.11904 -0.17464 -0.31815 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.40004 0.04534 0.24076 0.24484 -0.18250 17 8 C 1S 0.27588 -0.39780 -0.19875 -0.10218 -0.15356 18 1PX 0.09565 0.01985 -0.12892 -0.33431 0.24055 19 1PY 0.03419 0.17744 0.33351 -0.27663 -0.39388 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.31625 0.31167 0.33831 0.24855 -0.14709 22 10 H 1S -0.14150 0.42787 0.26466 -0.26886 -0.00162 21 22 V V Eigenvalues -- 0.21075 0.21980 1 1 C 1S -0.04886 -0.23528 2 1PX 0.00831 0.36507 3 1PY -0.35804 0.03239 4 1PZ 0.00000 0.00000 5 2 H 1S -0.19381 0.03187 6 3 H 1S 0.23078 -0.02089 7 4 C 1S -0.11750 0.10869 8 1PX 0.20184 0.50386 9 1PY 0.45094 -0.12680 10 1PZ 0.00000 0.00000 11 5 H 1S -0.14372 0.16466 12 6 C 1S 0.11753 -0.10868 13 1PX 0.39317 -0.23814 14 1PY 0.29914 0.46177 15 1PZ 0.00000 0.00000 16 7 H 1S 0.14370 -0.16467 17 8 C 1S 0.04885 0.23527 18 1PX -0.35051 -0.05154 19 1PY -0.07342 0.36285 20 1PZ 0.00000 0.00000 21 9 H 1S 0.19380 -0.03187 22 10 H 1S -0.23078 0.02089 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.24643 2 1PX 0.06685 0.94960 3 1PY -0.00242 0.00121 1.01894 4 1PZ 0.00000 0.00000 0.00000 0.99302 5 2 H 1S 0.54206 0.39237 -0.71328 0.00000 0.88802 6 3 H 1S 0.54566 0.44077 0.68275 0.00000 -0.09147 7 4 C 1S 0.30994 -0.50266 0.01821 0.00000 -0.03443 8 1PX 0.48896 -0.61296 0.03225 0.00000 -0.07532 9 1PY -0.04266 0.05484 0.15029 0.00000 0.00431 10 1PZ 0.00000 0.00000 0.00000 0.96087 0.00000 11 5 H 1S -0.04328 0.07025 -0.00326 0.00000 0.11322 12 6 C 1S -0.01656 0.02857 0.01041 0.00000 -0.02298 13 1PX -0.02967 0.03505 -0.00849 0.00000 -0.02254 14 1PY -0.02348 0.04457 0.00577 0.00000 -0.02389 15 1PZ 0.00000 0.00000 0.00000 -0.00201 0.00000 16 7 H 1S 0.04533 -0.06333 0.00135 0.00000 0.00301 17 8 C 1S -0.01988 0.00191 0.01325 0.00000 0.00481 18 1PX -0.01247 -0.00954 0.01441 0.00000 0.00446 19 1PY -0.00487 0.00984 -0.00388 0.00000 0.01277 20 1PZ 0.00000 0.00000 0.00000 -0.27690 0.00000 21 9 H 1S 0.00481 -0.01142 -0.00725 0.00000 0.03175 22 10 H 1S 0.00527 0.00743 -0.00862 0.00000 -0.00409 6 7 8 9 10 6 3 H 1S 0.88732 7 4 C 1S -0.04920 1.21546 8 1PX -0.06393 -0.03058 0.93733 9 1PY 0.01186 0.04826 -0.03046 0.97656 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00698 11 5 H 1S -0.03776 0.54667 -0.36761 0.71843 0.00000 12 6 C 1S 0.05840 0.26734 -0.27299 -0.38128 0.00000 13 1PX 0.06360 0.30915 -0.19069 -0.40147 0.00000 14 1PY 0.06447 0.35259 -0.34213 -0.36448 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.27690 16 7 H 1S -0.02849 -0.04786 0.03599 0.05730 0.00000 17 8 C 1S 0.00527 -0.01656 0.01611 0.03423 0.00000 18 1PX 0.01008 -0.00364 -0.00071 -0.01685 0.00000 19 1PY -0.00527 -0.03019 0.03622 0.04152 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00201 21 9 H 1S -0.00409 -0.02298 0.01814 0.02739 0.00000 22 10 H 1S 0.00903 0.05840 -0.04830 -0.07660 0.00000 11 12 13 14 15 11 5 H 1S 0.88035 12 6 C 1S -0.04786 1.21546 13 1PX -0.04761 -0.05395 0.98803 14 1PY -0.04809 0.01879 -0.01861 0.92586 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.00698 16 7 H 1S -0.02697 0.54667 -0.78324 0.19447 0.00000 17 8 C 1S 0.04533 0.30994 0.15282 -0.46642 0.00000 18 1PX -0.01573 -0.13213 0.09145 0.19688 0.00000 19 1PY 0.06136 0.48533 0.21947 -0.55413 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96087 21 9 H 1S 0.00301 -0.03443 -0.02134 0.07236 0.00000 22 10 H 1S -0.02849 -0.04920 -0.02610 0.05956 0.00000 16 17 18 19 20 16 7 H 1S 0.88035 17 8 C 1S -0.04328 1.24643 18 1PX 0.01916 0.01757 1.01481 19 1PY -0.06767 -0.06455 0.01646 0.95372 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99302 21 9 H 1S 0.11322 0.54206 0.78386 -0.21975 0.00000 22 10 H 1S -0.03776 0.54566 -0.56453 -0.58459 0.00000 21 22 21 9 H 1S 0.88802 22 10 H 1S -0.09147 0.88732 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.24643 2 1PX 0.00000 0.94960 3 1PY 0.00000 0.00000 1.01894 4 1PZ 0.00000 0.00000 0.00000 0.99302 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.88802 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 0.88732 7 4 C 1S 0.00000 1.21546 8 1PX 0.00000 0.00000 0.93733 9 1PY 0.00000 0.00000 0.00000 0.97656 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00698 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 0.88035 12 6 C 1S 0.00000 1.21546 13 1PX 0.00000 0.00000 0.98803 14 1PY 0.00000 0.00000 0.00000 0.92586 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.00698 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 0.88035 17 8 C 1S 0.00000 1.24643 18 1PX 0.00000 0.00000 1.01481 19 1PY 0.00000 0.00000 0.00000 0.95372 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99302 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 0.88802 22 10 H 1S 0.00000 0.88732 Gross orbital populations: 1 1 1 C 1S 1.24643 2 1PX 0.94960 3 1PY 1.01894 4 1PZ 0.99302 5 2 H 1S 0.88802 6 3 H 1S 0.88732 7 4 C 1S 1.21546 8 1PX 0.93733 9 1PY 0.97656 10 1PZ 1.00698 11 5 H 1S 0.88035 12 6 C 1S 1.21546 13 1PX 0.98803 14 1PY 0.92586 15 1PZ 1.00698 16 7 H 1S 0.88035 17 8 C 1S 1.24643 18 1PX 1.01481 19 1PY 0.95372 20 1PZ 0.99302 21 9 H 1S 0.88802 22 10 H 1S 0.88732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207981 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887323 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136327 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880348 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136326 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 0.880347 0.000000 0.000000 0.000000 8 C 0.000000 4.207981 0.000000 0.000000 9 H 0.000000 0.000000 0.888022 0.000000 10 H 0.000000 0.000000 0.000000 0.887324 Mulliken atomic charges: 1 1 C -0.207981 2 H 0.111978 3 H 0.112677 4 C -0.136327 5 H 0.119652 6 C -0.136326 7 H 0.119653 8 C -0.207981 9 H 0.111978 10 H 0.112676 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 4 C -0.016675 6 C -0.016673 8 C 0.016674 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0325 Y= -0.0257 Z= 0.0000 Tot= 0.0414 N-N= 7.000776770917D+01 E-N=-1.117219972999D+02 KE=-1.339907594513D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.327339 -1.188692 2 O -1.125320 -0.999212 3 O -0.888337 -0.812388 4 O -0.701045 -0.652026 5 O -0.619676 -0.565048 6 O -0.551377 -0.461784 7 O -0.513936 -0.470602 8 O -0.448316 -0.427465 9 O -0.441708 -0.389808 10 O -0.437565 -0.417724 11 O -0.343816 -0.314790 12 V 0.017075 -0.222751 13 V 0.085014 -0.177427 14 V 0.144895 -0.199059 15 V 0.145208 -0.242014 16 V 0.157335 -0.254329 17 V 0.169315 -0.236456 18 V 0.187110 -0.203056 19 V 0.189320 -0.173207 20 V 0.208120 -0.116792 21 V 0.210748 -0.128913 22 V 0.219800 -0.091772 Total kinetic energy from orbitals=-1.339907594513D+01 1|1|UNPC-CHWS-274|SP|RAM1|ZDO|C4H6|CAV09|10-Nov-2011|0||# am1 geom=con nectivity pop=full||Title Card Required||0,1|C,0,1.33351249,0.86078055 ,0.|H,0,1.88856077,-0.08617059,0.|H,0,1.95787522,1.76359842,0.|C,0,0., 0.92506233,0.|H,0,-0.5027984,1.90934708,0.|C,0,-0.90079009,-0.21052479 ,0.|H,0,-1.97366965,0.05508463,0.|C,0,-0.53471078,-1.49441784,0.|H,0,0 .51370787,-1.81939832,0.|H,0,-1.27174546,-2.30786276,0.||Version=IA32W -G09RevB.01|State=1-A'|HF=0.0487972|RMSD=3.512e-009|Dipole=0.0127686,- 0.0101295,0.|PG=CS [SG(C4H6)]||@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 11:32:09 2011.