Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/Diel-alder/Gau-4655.inp" -scrdir="/Users/yf1411/Documents/Physical/Diel-alder/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 4679. 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: EM64M-G09RevD.01 24-Apr-2013 12-Feb-2014 ****************************************** %chk=Cis-butadiene_AM1(SE)MO.chk ------------------------------------------ # opt am1 pop=(nbo,full) geom=connectivity ------------------------------------------ 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.33346 0.86028 0. H 1.95855 1.76256 0. H 1.88823 -0.08689 0. C -0.90105 -0.21022 0. H -1.97373 0.05559 0. C 0. 0.92517 0. H -0.50251 1.90954 0. C -0.53466 -1.49418 0. H 0.51393 -1.81891 0. H -1.271 -2.30819 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 estimate D2E/DX2 ! ! R2 R(1,3) 1.0977 estimate D2E/DX2 ! ! R3 R(1,6) 1.335 estimate D2E/DX2 ! ! R4 R(4,5) 1.1051 estimate D2E/DX2 ! ! R5 R(4,6) 1.4495 estimate D2E/DX2 ! ! R6 R(4,8) 1.3352 estimate D2E/DX2 ! ! R7 R(6,7) 1.1052 estimate D2E/DX2 ! ! R8 R(8,9) 1.0977 estimate D2E/DX2 ! ! R9 R(8,10) 1.0976 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9284 estimate D2E/DX2 ! ! A2 A(2,1,6) 121.9272 estimate D2E/DX2 ! ! A3 A(3,1,6) 123.1444 estimate D2E/DX2 ! ! A4 A(5,4,6) 114.5182 estimate D2E/DX2 ! ! A5 A(5,4,8) 119.844 estimate D2E/DX2 ! ! A6 A(6,4,8) 125.6378 estimate D2E/DX2 ! ! A7 A(1,6,4) 125.6492 estimate D2E/DX2 ! ! A8 A(1,6,7) 119.8303 estimate D2E/DX2 ! ! A9 A(4,6,7) 114.5205 estimate D2E/DX2 ! ! A10 A(4,8,9) 123.1335 estimate D2E/DX2 ! ! A11 A(4,8,10) 121.9418 estimate D2E/DX2 ! ! A12 A(9,8,10) 114.9247 estimate D2E/DX2 ! ! D1 D(2,1,6,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,6,4) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D5 D(5,4,6,1) 180.0 estimate D2E/DX2 ! ! D6 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D7 D(8,4,6,1) 0.0 estimate D2E/DX2 ! ! D8 D(8,4,6,7) 180.0 estimate D2E/DX2 ! ! D9 D(5,4,8,9) 180.0 estimate D2E/DX2 ! ! D10 D(5,4,8,10) 0.0 estimate D2E/DX2 ! ! D11 D(6,4,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(6,4,8,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333464 0.860275 0.000000 2 1 0 1.958554 1.762564 0.000000 3 1 0 1.888233 -0.086894 0.000000 4 6 0 -0.901050 -0.210222 0.000000 5 1 0 -1.973731 0.055585 0.000000 6 6 0 0.000000 0.925173 0.000000 7 1 0 -0.502514 1.909542 0.000000 8 6 0 -0.534660 -1.494176 0.000000 9 1 0 0.513926 -1.818905 0.000000 10 1 0 -1.270996 -2.308193 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097662 0.000000 3 H 1.097678 1.850794 0.000000 4 C 2.477704 3.474078 2.792008 0.000000 5 H 3.403684 4.286799 3.864591 1.105123 0.000000 6 C 1.335042 2.130060 2.142359 1.449487 2.156803 7 H 2.114658 2.465453 3.114712 2.156903 2.366778 8 C 3.005549 4.101521 2.801937 1.335208 2.114872 9 H 2.801722 3.861848 2.211014 2.142433 3.114827 10 H 4.101512 5.196254 3.861981 2.130339 2.466026 6 7 8 9 10 6 C 0.000000 7 H 1.105216 0.000000 8 C 2.477723 3.403870 0.000000 9 H 2.791789 3.864514 1.097717 0.000000 10 H 3.474203 4.287173 1.097640 1.850770 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 1.333464 0.860275 0.000000 2 1 0 1.958554 1.762564 0.000000 3 1 0 1.888233 -0.086894 0.000000 4 6 0 -0.901050 -0.210222 0.000000 5 1 0 -1.973731 0.055585 0.000000 6 6 0 0.000000 0.925173 0.000000 7 1 0 -0.502514 1.909542 0.000000 8 6 0 -0.534660 -1.494176 0.000000 9 1 0 0.513926 -1.818905 0.000000 10 1 0 -1.270996 -2.308193 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7729349 5.8971841 4.5932236 Standard basis: VSTO-6G (5D, 7F) 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 70.0087346178 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=887853. 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= 15 Cut=1.00D-07 Err=1.67D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487972880773E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 -1.12523 -0.88837 -0.70108 -0.61966 Alpha occ. eigenvalues -- -0.55141 -0.51390 -0.44832 -0.44170 -0.43757 Alpha occ. eigenvalues -- -0.34380 Alpha virt. eigenvalues -- 0.01707 0.08500 0.14489 0.14521 0.15734 Alpha virt. eigenvalues -- 0.16932 0.18713 0.18932 0.20811 0.21074 Alpha virt. eigenvalues -- 0.21980 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.32734 -1.12523 -0.88837 -0.70108 -0.61966 1 1 C 1S 0.37561 -0.49913 0.40395 -0.25539 -0.04114 2 1PX -0.14003 0.09818 0.13493 -0.32092 -0.09406 3 1PY -0.01746 -0.03836 -0.00476 0.08395 -0.35722 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.10646 -0.18499 0.20781 -0.19441 -0.25388 6 3 H 1S 0.12722 -0.15156 0.21856 -0.25327 0.16107 7 4 C 1S 0.52492 0.33956 -0.30538 -0.33782 0.00028 8 1PX 0.10667 -0.04094 0.02350 0.19504 0.43713 9 1PY -0.00931 -0.22435 -0.31900 0.05473 0.04710 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.15652 0.12357 -0.17895 -0.26020 -0.27966 12 6 C 1S 0.52506 -0.33932 -0.30534 0.33786 0.00035 13 1PX 0.03339 -0.20924 0.31598 0.00892 0.05345 14 1PY -0.10172 -0.09093 0.04962 0.20235 -0.43642 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.15655 -0.12349 -0.17888 0.26021 -0.27963 17 8 C 1S 0.37542 0.49923 0.40408 0.25531 -0.04116 18 1PX -0.01480 -0.05966 0.03531 0.15465 0.32638 19 1PY 0.14027 0.08694 -0.13034 -0.29337 0.17278 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.12718 0.15160 0.21860 0.25314 0.16105 22 10 H 1S 0.10639 0.18501 0.20790 0.19441 -0.25381 6 7 8 9 10 O O O O O Eigenvalues -- -0.55141 -0.51390 -0.44832 -0.44170 -0.43757 1 1 C 1S -0.02652 -0.03134 0.03490 0.00000 -0.00190 2 1PX -0.42148 0.26282 -0.24231 0.00000 -0.10032 3 1PY 0.15440 0.39409 0.30655 0.00000 -0.31609 4 1PZ 0.00000 0.00000 0.00000 0.42322 0.00000 5 2 H 1S -0.10501 0.36224 0.12751 0.00000 -0.30688 6 3 H 1S -0.29029 -0.16145 -0.31736 0.00000 0.23656 7 4 C 1S 0.01825 0.03850 0.07869 0.00000 -0.03885 8 1PX 0.05359 0.23557 -0.25511 0.00000 -0.35753 9 1PY -0.43210 -0.15963 0.22026 0.00000 -0.21171 10 1PZ 0.00000 0.00000 0.00000 0.56646 0.00000 11 5 H 1S -0.11228 -0.18669 0.33038 0.00000 0.25659 12 6 C 1S 0.01818 -0.03852 -0.07880 0.00000 -0.03867 13 1PX 0.43290 -0.20908 0.27272 0.00000 0.12440 14 1PY 0.04600 0.19307 -0.19761 0.00000 0.39669 15 1PZ 0.00000 0.00000 0.00000 0.56663 0.00000 16 7 H 1S -0.11228 0.18667 -0.32992 0.00000 0.25730 17 8 C 1S -0.02650 0.03135 -0.03491 0.00000 -0.00180 18 1PX -0.24614 0.32410 0.35426 0.00000 0.28429 19 1PY 0.37545 0.34550 -0.16591 0.00000 0.16988 20 1PZ 0.00000 0.00000 0.00000 0.42300 0.00000 21 9 H 1S -0.29024 0.16159 0.31787 0.00000 0.23596 22 10 H 1S -0.10514 -0.36225 -0.12812 0.00000 -0.30657 11 12 13 14 15 O V V V V Eigenvalues -- -0.34380 0.01707 0.08500 0.14489 0.14521 1 1 C 1S 0.00000 0.00000 0.00000 0.09988 0.03460 2 1PX 0.00000 0.00000 0.00000 0.02772 0.08828 3 1PY 0.00000 0.00000 0.00000 0.31937 -0.26735 4 1PZ -0.56338 0.56647 -0.42732 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.37118 0.13923 6 3 H 1S 0.00000 0.00000 0.00000 0.18480 -0.29764 7 4 C 1S 0.00000 0.00000 0.00000 0.21809 -0.15351 8 1PX 0.00000 0.00000 0.00000 0.33119 0.28882 9 1PY 0.00000 0.00000 0.00000 0.23226 -0.10054 10 1PZ 0.42733 -0.42321 -0.56338 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.08124 0.43785 12 6 C 1S 0.00000 0.00000 0.00000 -0.21467 -0.15866 13 1PX 0.00000 0.00000 0.00000 0.14739 0.16694 14 1PY 0.00000 0.00000 0.00000 0.38082 -0.25043 15 1PZ -0.42710 -0.42302 0.56353 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.09078 0.43659 17 8 C 1S 0.00000 0.00000 0.00000 -0.10053 0.03217 18 1PX 0.00000 0.00000 0.00000 0.29858 0.28692 19 1PY 0.00000 0.00000 0.00000 0.10004 -0.02307 20 1PZ 0.56354 0.56663 0.42711 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 -0.17842 -0.30132 22 10 H 1S 0.00000 0.00000 0.00000 0.36793 0.14735 16 17 18 19 20 V V V V V Eigenvalues -- 0.15734 0.16932 0.18713 0.18932 0.20811 1 1 C 1S -0.27571 -0.39803 0.19878 -0.10203 -0.15312 2 1PX 0.01169 -0.16804 0.35400 0.19330 0.43810 3 1PY 0.10063 -0.05951 -0.04972 0.38837 -0.14356 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.14151 0.42785 -0.26475 -0.26886 -0.00264 6 3 H 1S 0.31583 0.31176 -0.33823 0.24846 -0.14655 7 4 C 1S -0.34152 0.04780 -0.27200 -0.00080 0.32005 8 1PX 0.12170 0.05660 0.04489 0.27723 -0.06882 9 1PY -0.04690 -0.14920 -0.11908 -0.17441 -0.31939 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.40020 0.04572 0.24108 0.24515 -0.18268 12 6 C 1S 0.34121 0.04805 0.27191 -0.00081 0.32072 13 1PX -0.07342 0.15799 -0.12601 0.23297 0.29338 14 1PY 0.10764 -0.02103 0.01643 -0.23041 0.13720 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.39975 0.04530 -0.24075 0.24521 -0.18221 17 8 C 1S 0.27623 -0.39780 -0.19886 -0.10177 -0.15370 18 1PX 0.09573 0.01998 -0.12911 -0.33409 0.24147 19 1PY 0.03424 0.17711 0.33332 -0.27671 -0.39408 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.31657 0.31130 0.33835 0.24815 -0.14758 22 10 H 1S -0.14172 0.42781 0.26469 -0.26905 -0.00140 21 22 V V Eigenvalues -- 0.21074 0.21980 1 1 C 1S -0.04974 -0.23524 2 1PX 0.00987 0.36545 3 1PY -0.35833 0.03258 4 1PZ 0.00000 0.00000 5 2 H 1S 0.23077 -0.02130 6 3 H 1S -0.19406 0.03191 7 4 C 1S 0.11834 -0.10860 8 1PX 0.39267 -0.23890 9 1PY 0.29902 0.46103 10 1PZ 0.00000 0.00000 11 5 H 1S 0.14291 -0.16513 12 6 C 1S -0.11652 0.10916 13 1PX 0.20373 0.50366 14 1PY 0.45108 -0.12762 15 1PZ 0.00000 0.00000 16 7 H 1S -0.14387 0.16475 17 8 C 1S 0.04880 0.23490 18 1PX -0.34980 -0.05100 19 1PY -0.07414 0.36277 20 1PZ 0.00000 0.00000 21 9 H 1S 0.19326 -0.03208 22 10 H 1S -0.23074 0.02142 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.24641 2 1PX 0.06682 0.94959 3 1PY -0.00245 0.00125 1.01897 4 1PZ 0.00000 0.00000 0.00000 0.99303 5 2 H 1S 0.54565 0.44119 0.68250 0.00000 0.88734 6 3 H 1S 0.54201 0.39203 -0.71351 0.00000 -0.09143 7 4 C 1S -0.01656 0.02856 0.01039 0.00000 0.05840 8 1PX -0.02967 0.03503 -0.00853 0.00000 0.06362 9 1PY -0.02348 0.04456 0.00575 0.00000 0.06446 10 1PZ 0.00000 0.00000 0.00000 -0.00202 0.00000 11 5 H 1S 0.04532 -0.06332 0.00140 0.00000 -0.02849 12 6 C 1S 0.30997 -0.50262 0.01847 0.00000 -0.04920 13 1PX 0.48899 -0.61290 0.03263 0.00000 -0.06395 14 1PY -0.04285 0.05513 0.15027 0.00000 0.01187 15 1PZ 0.00000 0.00000 0.00000 0.96087 0.00000 16 7 H 1S -0.04329 0.07025 -0.00329 0.00000 -0.03775 17 8 C 1S -0.01990 0.00190 0.01328 0.00000 0.00528 18 1PX -0.01250 -0.00957 0.01445 0.00000 0.01010 19 1PY -0.00487 0.00985 -0.00389 0.00000 -0.00526 20 1PZ 0.00000 0.00000 0.00000 -0.27692 0.00000 21 9 H 1S 0.00481 -0.01142 -0.00726 0.00000 -0.00409 22 10 H 1S 0.00528 0.00742 -0.00864 0.00000 0.00902 6 7 8 9 10 6 3 H 1S 0.88804 7 4 C 1S -0.02299 1.21547 8 1PX -0.02256 -0.05398 0.98801 9 1PY -0.02391 0.01880 -0.01859 0.92584 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00698 11 5 H 1S 0.00303 0.54676 -0.78317 0.19451 0.00000 12 6 C 1S -0.03444 0.26731 0.30920 0.35254 0.00000 13 1PX -0.07533 -0.27308 -0.19089 -0.34222 0.00000 14 1PY 0.00434 -0.38119 -0.40147 -0.36434 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.27692 16 7 H 1S 0.11323 -0.04785 -0.04761 -0.04809 0.00000 17 8 C 1S 0.00480 0.30994 0.15284 -0.46645 0.00000 18 1PX 0.00446 -0.13229 0.09135 0.19711 0.00000 19 1PY 0.01277 0.48522 0.21949 -0.55407 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96087 21 9 H 1S 0.03182 -0.03445 -0.02134 0.07237 0.00000 22 10 H 1S -0.00409 -0.04921 -0.02609 0.05962 0.00000 11 12 13 14 15 11 5 H 1S 0.88031 12 6 C 1S -0.04785 1.21545 13 1PX 0.03601 -0.03059 0.93730 14 1PY 0.05729 0.04828 -0.03043 0.97659 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.00698 16 7 H 1S -0.02694 0.54671 -0.36737 0.71852 0.00000 17 8 C 1S -0.04330 -0.01657 0.01613 0.03423 0.00000 18 1PX 0.01920 -0.00362 -0.00072 -0.01689 0.00000 19 1PY -0.06769 -0.03017 0.03622 0.04148 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00200 21 9 H 1S 0.11321 -0.02300 0.01816 0.02741 0.00000 22 10 H 1S -0.03771 0.05839 -0.04831 -0.07658 0.00000 16 17 18 19 20 16 7 H 1S 0.88033 17 8 C 1S 0.04533 1.24646 18 1PX -0.01577 0.01756 1.01483 19 1PY 0.06135 -0.06450 0.01649 0.95370 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99301 21 9 H 1S 0.00303 0.54199 0.78401 -0.21940 0.00000 22 10 H 1S -0.02850 0.54569 -0.56422 -0.58486 0.00000 21 22 21 9 H 1S 0.88806 22 10 H 1S -0.09144 0.88732 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.24641 2 1PX 0.00000 0.94959 3 1PY 0.00000 0.00000 1.01897 4 1PZ 0.00000 0.00000 0.00000 0.99303 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.88734 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 0.88804 7 4 C 1S 0.00000 1.21547 8 1PX 0.00000 0.00000 0.98801 9 1PY 0.00000 0.00000 0.00000 0.92584 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 0.88031 12 6 C 1S 0.00000 1.21545 13 1PX 0.00000 0.00000 0.93730 14 1PY 0.00000 0.00000 0.00000 0.97659 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 0.88033 17 8 C 1S 0.00000 1.24646 18 1PX 0.00000 0.00000 1.01483 19 1PY 0.00000 0.00000 0.00000 0.95370 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99301 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 0.88806 22 10 H 1S 0.00000 0.88732 Gross orbital populations: 1 1 1 C 1S 1.24641 2 1PX 0.94959 3 1PY 1.01897 4 1PZ 0.99303 5 2 H 1S 0.88734 6 3 H 1S 0.88804 7 4 C 1S 1.21547 8 1PX 0.98801 9 1PY 0.92584 10 1PZ 1.00698 11 5 H 1S 0.88031 12 6 C 1S 1.21545 13 1PX 0.93730 14 1PY 0.97659 15 1PZ 1.00698 16 7 H 1S 0.88033 17 8 C 1S 1.24646 18 1PX 1.01483 19 1PY 0.95370 20 1PZ 0.99301 21 9 H 1S 0.88806 22 10 H 1S 0.88732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887337 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.888044 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136304 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880305 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136311 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 0.880327 0.000000 0.000000 0.000000 8 C 0.000000 4.208001 0.000000 0.000000 9 H 0.000000 0.000000 0.888055 0.000000 10 H 0.000000 0.000000 0.000000 0.887316 Mulliken charges: 1 1 C -0.208000 2 H 0.112663 3 H 0.111956 4 C -0.136304 5 H 0.119695 6 C -0.136311 7 H 0.119673 8 C -0.208001 9 H 0.111945 10 H 0.112684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016619 4 C -0.016609 6 C -0.016637 8 C 0.016628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0327 Y= -0.0260 Z= 0.0000 Tot= 0.0418 N-N= 7.000873461781D+01 E-N=-1.117240729116D+02 KE=-1.339905343281D+01 Symmetry A' KE=-1.198988615719D+01 Symmetry A" KE=-1.409167275621D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.327343 -1.188701 2 O -1.125232 -0.999143 3 O -0.888368 -0.812433 4 O -0.701084 -0.652066 5 O -0.619658 -0.565030 6 O -0.551407 -0.461818 7 O -0.513896 -0.470539 8 O -0.448322 -0.427485 9 O -0.441695 -0.389804 10 O -0.437570 -0.417728 11 O -0.343800 -0.314780 12 V 0.017070 -0.222759 13 V 0.085002 -0.177437 14 V 0.144888 -0.199067 15 V 0.145212 -0.242015 16 V 0.157339 -0.254327 17 V 0.169322 -0.236427 18 V 0.187133 -0.203068 19 V 0.189320 -0.173241 20 V 0.208110 -0.116788 21 V 0.210737 -0.128846 22 V 0.219802 -0.091834 Total kinetic energy from orbitals=-1.339905343281D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 1784 in NPA, 2106 in NBO ( 268434876 available) Subroutine NAOANL could not find a S-type valence orbital on atom C 1. IVAL : 1 1 0 0 M : 1 LA : 1 Error Error termination via Lnk1e in /Applications/gaussian09/g09/l607.exe at Wed Feb 12 15:03:02 2014. Job cpu time: 0 days 0 hours 0 minutes 7.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1