Entering Link 1 = C:\G03W\l1.exe PID= 2344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 09-Dec-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ly308\Desktop\butadiene\buta mo.chk --------------------------------- # ram1 geom=connectivity pop=full --------------------------------- 1/30=1,38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,24=3,35=1/1,2; 6/7=3/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.50285 -0.50988 H 0. 1.10598 -1.53321 H 0. 2.59827 -0.43824 C 0. 0.72477 0.57502 H 0. 1.18352 1.58058 C 0. -0.72477 0.57502 H 0. -1.18352 1.58058 C 0. -1.50285 -0.50988 H 0. -1.10598 -1.53321 H 0. -2.59827 -0.43824 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.502849 -0.509878 2 1 0 0.000000 1.105979 -1.533214 3 1 0 0.000000 2.598271 -0.438239 4 6 0 0.000000 0.724775 0.575024 5 1 0 0.000000 1.183516 1.580579 6 6 0 0.000000 -0.724775 0.575024 7 1 0 0.000000 -1.183516 1.580579 8 6 0 0.000000 -1.502849 -0.509878 9 1 0 0.000000 -1.105979 -1.533214 10 1 0 0.000000 -2.598271 -0.438239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097598 0.000000 3 H 1.097762 1.850920 0.000000 4 C 1.335070 2.142425 2.129950 0.000000 5 H 2.114707 3.114759 2.465189 1.105254 0.000000 6 C 2.477765 2.792190 3.474094 1.449549 2.157015 7 H 3.403905 3.864906 4.286903 2.157015 2.367032 8 C 3.005697 2.802356 4.101745 2.477765 3.403905 9 H 2.802356 2.211958 3.862698 2.792190 3.864906 10 H 4.101745 3.862698 5.196541 3.474094 4.286903 6 7 8 9 10 6 C 0.000000 7 H 1.105254 0.000000 8 C 1.335070 2.114707 0.000000 9 H 2.142425 3.114759 1.097598 0.000000 10 H 2.129950 2.465189 1.097762 1.850920 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.502849 -0.509878 2 1 0 0.000000 1.105979 -1.533214 3 1 0 0.000000 2.598271 -0.438239 4 6 0 0.000000 0.724775 0.575024 5 1 0 0.000000 1.183516 1.580579 6 6 0 0.000000 -0.724775 0.575024 7 1 0 0.000000 -1.183516 1.580579 8 6 0 0.000000 -1.502849 -0.509878 9 1 0 0.000000 -1.105979 -1.533214 10 1 0 0.000000 -2.598271 -0.438239 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7762059 5.8964524 4.5929396 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8691047168 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. RHF-AM1 calculation of energy. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.688D+00 DiagD=T ESCF= 5.134622 Diff= 0.798D+00 RMSDP= 0.302D+00. It= 2 PL= 0.537D-01 DiagD=T ESCF= 1.613097 Diff=-0.352D+01 RMSDP= 0.790D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 1.353605 Diff=-0.259D+00 RMSDP= 0.344D-02. It= 4 PL= 0.826D-03 DiagD=F ESCF= 1.318869 Diff=-0.347D-01 RMSDP= 0.366D-03. It= 5 PL= 0.402D-03 DiagD=F ESCF= 1.328017 Diff= 0.915D-02 RMSDP= 0.169D-03. 3-point extrapolation. It= 6 PL= 0.193D-03 DiagD=F ESCF= 1.327948 Diff=-0.682D-04 RMSDP= 0.146D-03. It= 7 PL= 0.106D-02 DiagD=F ESCF= 1.326931 Diff=-0.102D-02 RMSDP= 0.484D-03. It= 8 PL= 0.556D-03 DiagD=F ESCF= 1.328090 Diff= 0.116D-02 RMSDP= 0.231D-03. It= 9 PL= 0.261D-03 DiagD=F ESCF= 1.327965 Diff=-0.124D-03 RMSDP= 0.203D-03. It= 10 PL= 0.177D-04 DiagD=F ESCF= 1.327900 Diff=-0.656D-04 RMSDP= 0.706D-05. It= 11 PL= 0.745D-05 DiagD=F ESCF= 1.327929 Diff= 0.289D-04 RMSDP= 0.330D-05. 3-point extrapolation. It= 12 PL= 0.395D-05 DiagD=F ESCF= 1.327929 Diff=-0.249D-07 RMSDP= 0.327D-05. It= 13 PL= 0.599D-03 DiagD=F ESCF= 1.327750 Diff=-0.179D-03 RMSDP= 0.250D-03. It= 14 PL= 0.305D-03 DiagD=F ESCF= 1.327973 Diff= 0.222D-03 RMSDP= 0.122D-03. It= 15 PL= 0.148D-03 DiagD=F ESCF= 1.327939 Diff=-0.333D-04 RMSDP= 0.117D-03. It= 16 PL= 0.634D-05 DiagD=F ESCF= 1.327919 Diff=-0.205D-04 RMSDP= 0.198D-05. It= 17 PL= 0.234D-05 DiagD=F ESCF= 1.327929 Diff= 0.100D-04 RMSDP= 0.756D-06. It= 18 PL= 0.895D-06 DiagD=F ESCF= 1.327929 Diff=-0.183D-08 RMSDP= 0.529D-06. It= 19 PL= 0.170D-06 DiagD=F ESCF= 1.327929 Diff=-0.630D-09 RMSDP= 0.368D-07. Energy= 0.048801441006 NIter= 20. Dipole moment= 0.000000 0.000000 -0.016326 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.32738 -1.12524 -0.88834 -0.70108 -0.61966 Alpha occ. eigenvalues -- -0.55140 -0.51391 -0.44833 -0.44170 -0.43752 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01708 0.08500 0.14488 0.14521 0.15731 Alpha virt. eigenvalues -- 0.16930 0.18713 0.18932 0.20811 0.21073 Alpha virt. eigenvalues -- 0.21979 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O EIGENVALUES -- -1.32738 -1.12524 -0.88834 -0.70108 -0.61966 1 1 C 1S 0.37556 0.49916 0.40397 -0.25538 0.04107 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY -0.10068 -0.03104 0.08019 -0.13367 0.33816 4 1PZ 0.09881 0.10078 -0.10867 0.30355 0.14849 5 2 H 1S 0.12720 0.15159 0.21858 -0.25332 -0.16111 6 3 H 1S 0.10648 0.18495 0.20782 -0.19429 0.25380 7 4 C 1S 0.52495 0.33946 -0.30543 0.33781 -0.00034 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY -0.05892 0.20125 0.23533 0.16405 0.30871 10 1PZ -0.08937 -0.10740 -0.21665 0.11881 0.31311 11 5 H 1S 0.15652 0.12352 -0.17888 0.26021 0.27964 12 6 C 1S 0.52495 -0.33946 -0.30543 -0.33781 -0.00034 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.05892 0.20125 -0.23533 0.16405 -0.30871 15 1PZ -0.08937 0.10740 -0.21665 -0.11881 0.31311 16 7 H 1S 0.15652 -0.12352 -0.17888 -0.26021 0.27964 17 8 C 1S 0.37556 -0.49916 0.40397 0.25538 0.04107 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.10068 -0.03104 -0.08019 -0.13367 -0.33816 20 1PZ 0.09881 -0.10078 -0.10867 -0.30355 0.14849 21 9 H 1S 0.12720 -0.15159 0.21858 0.25332 -0.16111 22 10 H 1S 0.10648 -0.18495 0.20782 0.19429 0.25380 6 7 8 9 10 (A1)--O (B2)--O (B2)--O (B1)--O (A1)--O EIGENVALUES -- -0.55140 -0.51391 -0.44833 -0.44170 -0.43752 1 1 C 1S -0.02653 -0.03126 0.03492 0.00000 -0.00187 2 1PX 0.00000 0.00000 0.00000 0.42313 0.00000 3 1PY -0.14116 0.47216 0.08958 0.00000 -0.30991 4 1PZ 0.42612 0.03931 0.38045 0.00000 -0.11747 5 2 H 1S -0.29029 -0.16155 -0.31751 0.00000 0.23615 6 3 H 1S -0.10503 0.36236 0.12774 0.00000 -0.30681 7 4 C 1S 0.01821 -0.03861 -0.07876 0.00000 -0.03871 8 1PX 0.00000 0.00000 0.00000 0.56653 0.00000 9 1PY 0.30499 0.02134 0.01430 0.00000 0.38811 10 1PZ -0.31065 0.28359 -0.33676 0.00000 0.14870 11 5 H 1S -0.11242 0.18648 -0.33026 0.00000 0.25693 12 6 C 1S 0.01821 0.03861 0.07876 0.00000 -0.03871 13 1PX 0.00000 0.00000 0.00000 0.56653 0.00000 14 1PY -0.30499 0.02134 0.01430 0.00000 -0.38811 15 1PZ -0.31065 -0.28359 0.33676 0.00000 0.14870 16 7 H 1S -0.11242 -0.18648 0.33026 0.00000 0.25693 17 8 C 1S -0.02653 0.03126 -0.03492 0.00000 -0.00187 18 1PX 0.00000 0.00000 0.00000 0.42313 0.00000 19 1PY 0.14116 0.47216 0.08958 0.00000 0.30991 20 1PZ 0.42612 -0.03931 -0.38045 0.00000 -0.11747 21 9 H 1S -0.29029 0.16155 0.31751 0.00000 0.23615 22 10 H 1S -0.10503 -0.36236 -0.12774 0.00000 -0.30681 11 12 13 14 15 (A2)--O (B1)--V (A2)--V (B2)--V (A1)--V EIGENVALUES -- -0.34381 0.01708 0.08500 0.14488 0.14521 1 1 C 1S 0.00000 0.00000 0.00000 0.10013 0.03315 2 1PX 0.56344 0.56653 -0.42724 0.00000 0.00000 3 1PY 0.00000 0.00000 0.00000 0.26578 -0.15740 4 1PZ 0.00000 0.00000 0.00000 0.17426 -0.23698 5 2 H 1S 0.00000 0.00000 0.00000 0.18158 -0.29916 6 3 H 1S 0.00000 0.00000 0.00000 -0.36965 0.14352 7 4 C 1S 0.00000 0.00000 0.00000 -0.21619 -0.15618 8 1PX 0.42724 -0.42313 0.56344 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.38890 -0.09669 10 1PZ 0.00000 0.00000 0.00000 0.11811 -0.28773 11 5 H 1S 0.00000 0.00000 0.00000 -0.08617 0.43743 12 6 C 1S 0.00000 0.00000 0.00000 0.21619 -0.15618 13 1PX -0.42724 -0.42313 -0.56344 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.38890 0.09669 15 1PZ 0.00000 0.00000 0.00000 -0.11811 -0.28773 16 7 H 1S 0.00000 0.00000 0.00000 0.08617 0.43743 17 8 C 1S 0.00000 0.00000 0.00000 -0.10013 0.03315 18 1PX -0.56344 0.56653 0.42724 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.26578 0.15740 20 1PZ 0.00000 0.00000 0.00000 -0.17426 -0.23698 21 9 H 1S 0.00000 0.00000 0.00000 -0.18158 -0.29916 22 10 H 1S 0.00000 0.00000 0.00000 0.36965 0.14352 16 17 18 19 20 (B2)--V (A1)--V (B2)--V (A1)--V (A1)--V EIGENVALUES -- 0.15731 0.16930 0.18713 0.18932 0.20811 1 1 C 1S 0.27591 -0.39782 -0.19891 -0.10221 0.15350 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY -0.08611 -0.15136 -0.18122 0.42442 -0.15904 4 1PZ -0.05350 0.09474 0.30805 0.08989 0.43334 5 2 H 1S -0.31607 0.31169 0.33827 0.24849 0.14719 6 3 H 1S -0.14161 0.42786 0.26485 -0.26876 0.00167 7 4 C 1S -0.34147 0.04789 -0.27204 -0.00058 -0.32034 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY -0.03861 0.08168 0.06599 -0.03549 -0.29140 10 1PZ -0.12454 -0.13652 -0.10887 -0.32570 0.14461 11 5 H 1S 0.40004 0.04515 0.24066 0.24499 0.18235 12 6 C 1S 0.34147 0.04789 0.27204 -0.00058 -0.32034 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY -0.03861 -0.08168 0.06599 0.03549 0.29140 15 1PZ 0.12454 -0.13652 0.10887 -0.32570 0.14461 16 7 H 1S -0.40004 0.04515 -0.24066 0.24499 0.18235 17 8 C 1S -0.27591 -0.39782 0.19891 -0.10221 0.15350 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY -0.08611 0.15136 -0.18122 -0.42442 0.15904 20 1PZ 0.05350 0.09474 -0.30805 0.08989 0.43334 21 9 H 1S 0.31607 0.31169 -0.33827 0.24849 0.14719 22 10 H 1S 0.14161 0.42786 -0.26485 -0.26876 0.00167 21 22 (B2)--V (B2)--V EIGENVALUES -- 0.21073 0.21979 1 1 C 1S -0.04863 0.23524 2 1PX 0.00000 0.00000 3 1PY -0.27527 -0.25208 4 1PZ -0.22905 0.26613 5 2 H 1S -0.19400 -0.03166 6 3 H 1S 0.23054 0.02085 7 4 C 1S -0.11737 -0.10878 8 1PX 0.00000 0.00000 9 1PY 0.47871 -0.21371 10 1PZ 0.12227 0.47356 11 5 H 1S -0.14394 -0.16460 12 6 C 1S 0.11737 0.10878 13 1PX 0.00000 0.00000 14 1PY 0.47871 -0.21371 15 1PZ -0.12227 -0.47356 16 7 H 1S 0.14394 0.16460 17 8 C 1S 0.04863 -0.23524 18 1PX 0.00000 0.00000 19 1PY -0.27527 -0.25208 20 1PZ 0.22905 -0.26613 21 9 H 1S 0.19400 0.03166 22 10 H 1S -0.23054 -0.02085 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 1.24643 2 1PX 0.00000 0.99302 3 1PY 0.03962 0.00000 0.99336 4 1PZ -0.05388 0.00000 0.03348 0.97517 5 2 H 1S 0.54208 0.00000 -0.31506 -0.75062 0.88801 6 3 H 1S 0.54560 0.00000 0.80889 0.07884 -0.09146 7 4 C 1S 0.30995 0.00000 -0.29802 0.40518 -0.03445 8 1PX 0.00000 0.96088 0.00000 0.00000 0.00000 9 1PY 0.27039 0.00000 -0.10191 0.35035 -0.04342 10 1PZ -0.40966 0.00000 0.37293 -0.36073 0.06172 11 5 H 1S -0.04330 0.00000 0.04111 -0.05708 0.11322 12 6 C 1S -0.01658 0.00000 0.02588 -0.01591 -0.02298 13 1PX 0.00000 -0.00201 0.00000 0.00000 0.00000 14 1PY -0.03682 0.00000 0.03463 -0.04490 -0.03273 15 1PZ 0.00863 0.00000 0.00819 0.00619 0.00279 16 7 H 1S 0.04534 0.00000 -0.03829 0.05045 0.00305 17 8 C 1S -0.01989 0.00000 0.01156 0.00676 0.00478 18 1PX 0.00000 -0.27686 0.00000 0.00000 0.00000 19 1PY -0.01156 0.00000 0.00579 0.00227 0.01281 20 1PZ 0.00676 0.00000 -0.00227 -0.01917 0.00444 21 9 H 1S 0.00478 0.00000 -0.01281 0.00444 0.03177 22 10 H 1S 0.00531 0.00000 -0.00217 -0.01119 -0.00408 6 7 8 9 10 6 3 H 1S 0.88737 7 4 C 1S -0.04919 1.21547 8 1PX 0.00000 0.00000 1.00698 9 1PY -0.03044 0.01881 0.00000 0.93176 10 1PZ 0.05746 0.05397 0.00000 0.02604 0.98211 11 5 H 1S -0.03776 0.54672 0.00000 0.33448 0.73440 12 6 C 1S 0.05840 0.26730 0.00000 -0.46834 -0.02304 13 1PX 0.00000 0.00000 0.27686 0.00000 0.00000 14 1PY 0.09006 0.46834 0.00000 -0.65946 -0.02960 15 1PZ -0.00973 -0.02304 0.00000 0.02960 0.10421 16 7 H 1S -0.02846 -0.04786 0.00000 0.06728 0.00740 17 8 C 1S 0.00531 -0.01658 0.00000 0.03682 0.00863 18 1PX 0.00000 0.00000 -0.00201 0.00000 0.00000 19 1PY 0.00217 -0.02588 0.00000 0.03463 -0.00819 20 1PZ -0.01119 -0.01591 0.00000 0.04490 0.00619 21 9 H 1S -0.00408 -0.02298 0.00000 0.03273 0.00279 22 10 H 1S 0.00906 0.05840 0.00000 -0.09006 -0.00973 11 12 13 14 15 11 5 H 1S 0.88032 12 6 C 1S -0.04786 1.21547 13 1PX 0.00000 0.00000 1.00698 14 1PY -0.06728 -0.01881 0.00000 0.93176 15 1PZ 0.00740 0.05397 0.00000 -0.02604 0.98211 16 7 H 1S -0.02694 0.54672 0.00000 -0.33448 0.73440 17 8 C 1S 0.04534 0.30995 0.00000 -0.27039 -0.40966 18 1PX 0.00000 0.00000 0.96088 0.00000 0.00000 19 1PY 0.03829 0.29802 0.00000 -0.10191 -0.37293 20 1PZ 0.05045 0.40518 0.00000 -0.35035 -0.36073 21 9 H 1S 0.00305 -0.03445 0.00000 0.04342 0.06172 22 10 H 1S -0.02846 -0.04919 0.00000 0.03044 0.05746 16 17 18 19 20 16 7 H 1S 0.88032 17 8 C 1S -0.04330 1.24643 18 1PX 0.00000 0.00000 0.99302 19 1PY -0.04111 -0.03962 0.00000 0.99336 20 1PZ -0.05708 -0.05388 0.00000 -0.03348 0.97517 21 9 H 1S 0.11322 0.54208 0.00000 0.31506 -0.75062 22 10 H 1S -0.03776 0.54560 0.00000 -0.80889 0.07884 21 22 21 9 H 1S 0.88801 22 10 H 1S -0.09146 0.88737 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.24643 2 1PX 0.00000 0.99302 3 1PY 0.00000 0.00000 0.99336 4 1PZ 0.00000 0.00000 0.00000 0.97517 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.88801 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 0.88737 7 4 C 1S 0.00000 1.21547 8 1PX 0.00000 0.00000 1.00698 9 1PY 0.00000 0.00000 0.00000 0.93176 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98211 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 0.88032 12 6 C 1S 0.00000 1.21547 13 1PX 0.00000 0.00000 1.00698 14 1PY 0.00000 0.00000 0.00000 0.93176 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.98211 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 0.88032 17 8 C 1S 0.00000 1.24643 18 1PX 0.00000 0.00000 0.99302 19 1PY 0.00000 0.00000 0.00000 0.99336 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.97517 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 0.88801 22 10 H 1S 0.00000 0.88737 Gross orbital populations: 1 1 1 C 1S 1.24643 2 1PX 0.99302 3 1PY 0.99336 4 1PZ 0.97517 5 2 H 1S 0.88801 6 3 H 1S 0.88737 7 4 C 1S 1.21547 8 1PX 1.00698 9 1PY 0.93176 10 1PZ 0.98211 11 5 H 1S 0.88032 12 6 C 1S 1.21547 13 1PX 1.00698 14 1PY 0.93176 15 1PZ 0.98211 16 7 H 1S 0.88032 17 8 C 1S 1.24643 18 1PX 0.99302 19 1PY 0.99336 20 1PZ 0.97517 21 9 H 1S 0.88801 22 10 H 1S 0.88737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207980 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888014 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887366 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136321 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880320 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136321 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 0.880320 0.000000 0.000000 0.000000 8 C 0.000000 4.207980 0.000000 0.000000 9 H 0.000000 0.000000 0.888014 0.000000 10 H 0.000000 0.000000 0.000000 0.887366 Mulliken atomic charges: 1 1 C -0.207980 2 H 0.111986 3 H 0.112634 4 C -0.136321 5 H 0.119680 6 C -0.136321 7 H 0.119680 8 C -0.207980 9 H 0.111986 10 H 0.112634 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016640 2 H 0.000000 3 H 0.000000 4 C -0.016640 5 H 0.000000 6 C -0.016640 7 H 0.000000 8 C 0.016640 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|SP|RAM1|ZDO|C4H6|PCUSER|09-Dec-2010|0||# ram1 geom=connec tivity pop=full||Title Card Required||0,1|C,0,0.,1.50284868,-0.5098781 3|H,0,0.,1.10597894,-1.53321428|H,0,0.,2.59827074,-0.43823876|C,0,0.,0 .72477457,0.57502376|H,0,0.,1.18351582,1.58057922|C,0,0.,-0.72477457,0 .57502376|H,0,0.,-1.18351582,1.58057922|C,0,0.,-1.50284868,-0.50987813 |H,0,0.,-1.10597894,-1.53321428|H,0,0.,-2.59827074,-0.43823876||Versio n=IA32W-G03RevE.01|State=1-A1|HF=0.0488014|RMSD=0.000e+000|Thermal=0.| Dipole=0.,0.,-0.0163259|PG=C02V [SGV(C4H6)]||@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 20:36:35 2010.