Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/31789/Gau-9925.inp -scrdir=/home/scan-user-1/run/31789/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 9926. 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. 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 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: EM64L-G09RevB.01 12-Aug-2010 13-Nov-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4748192.cx1/rwf --------------------------------------------------- # hf/3-21g pop=(full,nbo) geom=connectivity gfprint --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,24=100,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; -------------------------- butadiene energy Ab Initio -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 C 6 B6 4 A5 1 D4 0 H 7 B7 6 A6 4 D5 0 H 6 B8 4 A7 1 D6 0 H 7 B9 6 A8 4 D7 0 Variables: B1 1.0732 B2 1.07291 B3 1.32026 B4 1.0751 B5 1.47813 B6 1.32026 B7 1.07291 B8 1.0751 B9 1.0732 A1 116.11386 A2 121.21982 A3 118.58646 A4 126.67015 A5 126.67016 A6 121.21985 A7 114.74335 A8 122.66621 D1 180. D2 0. D3 180. D4 0. D5 180. D6 180. D7 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.073200 3 1 0 0.963387 0.000000 -0.472248 4 6 0 -1.111435 0.000000 -0.712606 5 1 0 -1.034944 0.000000 -1.784986 6 6 0 -2.494474 0.000000 -0.191005 7 6 0 -2.858534 0.000000 1.078071 8 1 0 -3.893844 0.000000 1.359615 9 1 0 -3.260067 0.000000 -0.945801 10 1 0 -2.149838 0.000000 1.883992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073200 0.000000 3 H 1.072909 1.821133 0.000000 4 C 1.320263 2.103424 2.088698 0.000000 5 H 2.063319 3.039793 2.390944 1.075104 0.000000 6 C 2.501776 2.796536 3.469280 1.478129 2.161250 7 C 3.055071 2.858539 4.124388 2.501776 3.394492 8 H 4.124388 3.904364 5.191187 3.469280 4.249921 9 H 3.394492 3.834632 4.249920 2.161250 2.378109 10 H 2.858537 2.297648 3.904362 2.796535 3.834630 6 7 8 9 10 6 C 0.000000 7 C 1.320263 0.000000 8 H 2.088699 1.072909 0.000000 9 H 1.075105 2.063319 2.390945 0.000000 10 H 2.103423 1.073200 1.821134 3.039792 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 0.499127 -1.527535 0.000000 2 1 0 1.503288 -1.148825 0.000000 3 1 0 0.397219 -2.595593 0.000000 4 6 0 -0.559838 -0.739064 0.000000 5 1 0 -1.536239 -1.189055 0.000000 6 6 0 -0.559838 0.739064 0.000000 7 6 0 0.499127 1.527535 0.000000 8 1 0 0.397220 2.595594 0.000000 9 1 0 -1.536240 1.189054 0.000000 10 1 0 1.503287 1.148823 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8574346 5.7299430 4.5398245 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 0.943213816039 -2.886623311318 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 0.943213816039 -2.886623311318 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.943213816039 -2.886623311318 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H2 Shell 4 S 2 bf 10 - 10 2.840801675665 -2.170964615324 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H2 Shell 5 S 1 bf 11 - 11 2.840801675665 -2.170964615324 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom H3 Shell 6 S 2 bf 12 - 12 0.750635841450 -4.904960514642 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H3 Shell 7 S 1 bf 13 - 13 0.750635841450 -4.904960514642 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom C4 Shell 8 S 3 bf 14 - 14 -1.057941374993 -1.396629333213 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 9 SP 2 bf 15 - 18 -1.057941374993 -1.396629333213 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 10 SP 1 bf 19 - 22 -1.057941374993 -1.396629333213 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 11 S 2 bf 23 - 23 -2.903070873194 -2.246987552917 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 12 S 1 bf 24 - 24 -2.903070873194 -2.246987552917 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom C6 Shell 13 S 3 bf 25 - 25 -1.057941374993 1.396629457993 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C6 Shell 14 SP 2 bf 26 - 29 -1.057941374993 1.396629457993 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C6 Shell 15 SP 1 bf 30 - 33 -1.057941374993 1.396629457993 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 16 S 3 bf 34 - 34 0.943213752882 2.886623647491 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C7 Shell 17 SP 2 bf 35 - 38 0.943213752882 2.886623647491 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C7 Shell 18 SP 1 bf 39 - 42 0.943213752882 2.886623647491 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H8 Shell 19 S 2 bf 43 - 43 0.750636577032 4.904961439569 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 20 S 1 bf 44 - 44 0.750636577032 4.904961439569 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom H9 Shell 21 S 2 bf 45 - 45 -2.903071944271 2.246986753258 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H9 Shell 22 S 1 bf 46 - 46 -2.903071944271 2.246986753258 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom H10 Shell 23 S 2 bf 47 - 47 2.840799809711 2.170961724338 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 24 S 1 bf 48 - 48 2.840799809711 2.170961724338 0.000000000000 0.1831915800D+00 0.1000000000D+01 There are 40 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4846479513 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 40 8 NBsUse= 48 1.00D-06 NBFU= 40 8 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (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. Keep R1 ints in memory in canonical form, NReq=1517840. SCF Done: E(RHF) = -154.053943045 A.U. after 10 cycles Convg = 0.5511D-08 -V/T = 2.0021 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17786 -11.17734 -11.16577 -11.16569 -1.09055 Alpha occ. eigenvalues -- -1.00011 -0.84109 -0.72717 -0.67650 -0.61702 Alpha occ. eigenvalues -- -0.58712 -0.51509 -0.48961 -0.44450 -0.32529 Alpha virt. eigenvalues -- 0.12353 0.27041 0.28341 0.28714 0.33423 Alpha virt. eigenvalues -- 0.38224 0.38742 0.40185 0.51428 0.57174 Alpha virt. eigenvalues -- 0.66832 0.83509 0.90949 0.96426 0.97100 Alpha virt. eigenvalues -- 1.03804 1.08821 1.10713 1.12648 1.13212 Alpha virt. eigenvalues -- 1.14084 1.31368 1.32303 1.38034 1.40594 Alpha virt. eigenvalues -- 1.44606 1.49699 1.60655 1.68676 1.69146 Alpha virt. eigenvalues -- 1.83645 1.97911 2.22940 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.17786 -11.17734 -11.16577 -11.16569 -1.09055 1 1 C 1S -0.00968 -0.00247 0.69774 0.69772 -0.09893 2 2S 0.00173 -0.00357 0.06860 0.06815 0.11088 3 2PX -0.00065 0.00155 0.00001 -0.00025 -0.05781 4 2PY 0.00049 -0.00170 0.00017 -0.00011 0.05409 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02423 0.01823 -0.05372 -0.04919 0.20013 7 3PX 0.00591 -0.00708 0.00549 0.00496 -0.00833 8 3PY -0.01218 0.00792 -0.00452 -0.00276 -0.00009 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00163 -0.00097 -0.00106 -0.00110 0.04542 11 2S 0.00156 -0.00025 0.00990 0.00806 0.00485 12 3 H 1S 0.00019 -0.00053 -0.00088 -0.00103 0.03965 13 2S -0.00202 0.00205 0.00867 0.00929 -0.00654 14 4 C 1S -0.69815 0.69776 -0.01007 0.00212 -0.13815 15 2S -0.07180 0.06752 -0.00357 -0.00294 0.15238 16 2PX -0.00102 0.00026 -0.00144 -0.00192 0.05228 17 2PY -0.00069 -0.00042 0.00164 0.00053 0.01250 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S 0.07432 -0.04143 0.01953 0.01778 0.28401 20 3PX 0.01560 -0.00435 0.01137 0.00831 0.00799 21 3PY 0.01247 0.00648 -0.00876 -0.00543 0.00408 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.00117 -0.00143 -0.00042 -0.00078 0.06003 24 2S -0.00399 0.00876 0.00052 0.00183 -0.00157 25 6 C 1S 0.69817 0.69774 0.01007 0.00212 -0.13815 26 2S 0.07181 0.06752 0.00357 -0.00294 0.15238 27 2PX 0.00102 0.00026 0.00144 -0.00192 0.05228 28 2PY -0.00069 0.00042 0.00164 -0.00053 -0.01250 29 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 3S -0.07432 -0.04143 -0.01952 0.01778 0.28401 31 3PX -0.01560 -0.00435 -0.01137 0.00831 0.00799 32 3PY 0.01247 -0.00648 -0.00876 0.00543 -0.00409 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 7 C 1S 0.00968 -0.00247 -0.69770 0.69776 -0.09893 35 2S -0.00173 -0.00357 -0.06860 0.06815 0.11088 36 2PX 0.00065 0.00155 -0.00001 -0.00025 -0.05781 37 2PY 0.00049 0.00170 0.00017 0.00011 -0.05409 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3S 0.02423 0.01823 0.05372 -0.04919 0.20013 40 3PX -0.00591 -0.00708 -0.00549 0.00496 -0.00833 41 3PY -0.01218 -0.00792 -0.00452 0.00276 0.00009 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8 H 1S -0.00019 -0.00053 0.00088 -0.00103 0.03965 44 2S 0.00202 0.00205 -0.00867 0.00929 -0.00654 45 9 H 1S -0.00117 -0.00143 0.00042 -0.00078 0.06003 46 2S 0.00399 0.00876 -0.00052 0.00183 -0.00157 47 10 H 1S -0.00163 -0.00097 0.00106 -0.00110 0.04542 48 2S -0.00156 -0.00025 -0.00990 0.00807 0.00485 6 7 8 9 10 O O O O O Eigenvalues -- -1.00011 -0.84109 -0.72717 -0.67650 -0.61702 1 1 C 1S -0.13305 -0.10752 0.06756 0.01343 -0.00253 2 2S 0.14488 0.11192 -0.06568 -0.00998 -0.00635 3 2PX -0.06458 0.04324 -0.16279 0.06821 0.25078 4 2PY 0.03405 -0.03427 0.06908 0.18219 -0.08695 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.30600 0.32206 -0.24969 -0.06088 0.05606 7 3PX -0.01384 0.01796 -0.08610 0.05354 0.15153 8 3PY -0.00461 -0.00629 0.03109 0.11006 -0.03672 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.06351 0.09477 -0.12453 0.06861 0.13738 11 2S 0.00483 0.04036 -0.06985 0.05016 0.11893 12 3 H 1S 0.07079 0.09314 -0.08719 -0.12259 0.04172 13 2S 0.00747 0.04084 -0.05109 -0.08917 0.04099 14 4 C 1S -0.09746 0.08107 -0.08962 -0.00686 0.00985 15 2S 0.10417 -0.08358 0.09261 0.01111 -0.01658 16 2PX 0.06465 0.11696 -0.06054 0.16101 -0.18172 17 2PY -0.10262 -0.12246 -0.08809 0.15415 0.18439 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S 0.24576 -0.24836 0.31273 0.01192 -0.01502 20 3PX 0.02044 0.04721 -0.04208 0.11247 -0.11191 21 3PY -0.00612 -0.04484 -0.04225 0.09164 0.10828 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.05304 -0.08587 0.12608 -0.11949 0.04826 24 2S 0.01316 -0.03690 0.06709 -0.08535 0.04371 25 6 C 1S 0.09746 0.08107 0.08962 -0.00686 0.00985 26 2S -0.10417 -0.08358 -0.09261 0.01111 -0.01658 27 2PX -0.06465 0.11696 0.06054 0.16101 -0.18172 28 2PY -0.10262 0.12246 -0.08809 -0.15415 -0.18439 29 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 3S -0.24576 -0.24836 -0.31273 0.01192 -0.01502 31 3PX -0.02044 0.04721 0.04208 0.11247 -0.11191 32 3PY -0.00612 0.04484 -0.04225 -0.09164 -0.10828 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 7 C 1S 0.13305 -0.10752 -0.06756 0.01343 -0.00253 35 2S -0.14488 0.11192 0.06568 -0.00998 -0.00635 36 2PX 0.06458 0.04324 0.16279 0.06821 0.25078 37 2PY 0.03405 0.03427 0.06908 -0.18219 0.08695 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3S -0.30600 0.32206 0.24969 -0.06088 0.05606 40 3PX 0.01384 0.01796 0.08610 0.05354 0.15153 41 3PY -0.00461 0.00629 0.03109 -0.11006 0.03672 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8 H 1S -0.07079 0.09314 0.08719 -0.12259 0.04172 44 2S -0.00747 0.04084 0.05109 -0.08917 0.04099 45 9 H 1S -0.05304 -0.08587 -0.12608 -0.11949 0.04826 46 2S -0.01316 -0.03690 -0.06709 -0.08535 0.04371 47 10 H 1S -0.06351 0.09477 0.12453 0.06861 0.13738 48 2S -0.00483 0.04036 0.06985 0.05016 0.11893 11 12 13 14 15 O O O O O Eigenvalues -- -0.58712 -0.51509 -0.48961 -0.44450 -0.32529 1 1 C 1S -0.00994 0.01555 0.00347 0.00000 0.00000 2 2S 0.01630 -0.02302 -0.00335 0.00000 0.00000 3 2PX 0.00553 0.22588 -0.05412 0.00000 0.00000 4 2PY 0.26735 0.03618 -0.16960 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.19112 0.26297 6 3S -0.00857 -0.01013 -0.00785 0.00000 0.00000 7 3PX 0.03762 0.18563 -0.06985 0.00000 0.00000 8 3PY 0.18801 0.08189 -0.18738 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.20579 0.31835 10 2 H 1S 0.07410 0.14924 -0.10578 0.00000 0.00000 11 2S 0.04584 0.12660 -0.10206 0.00000 0.00000 12 3 H 1S -0.17165 -0.06503 0.14022 0.00000 0.00000 13 2S -0.14367 -0.04090 0.12157 0.00000 0.00000 14 4 C 1S -0.01887 -0.01675 -0.01694 0.00000 0.00000 15 2S 0.02206 0.01332 0.01785 0.00000 0.00000 16 2PX 0.16643 -0.20671 0.07724 0.00000 0.00000 17 2PY -0.00450 0.02093 0.24902 0.00000 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.25351 0.20358 19 3S 0.05550 0.07313 0.04917 0.00000 0.00000 20 3PX 0.12888 -0.21663 0.10139 0.00000 0.00000 21 3PY 0.00158 -0.04059 0.20569 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.26077 0.26250 23 5 H 1S -0.08174 0.15824 -0.12358 0.00000 0.00000 24 2S -0.06574 0.12234 -0.11600 0.00000 0.00000 25 6 C 1S 0.01887 0.01675 -0.01694 0.00000 0.00000 26 2S -0.02206 -0.01332 0.01785 0.00000 0.00000 27 2PX -0.16643 0.20671 0.07724 0.00000 0.00000 28 2PY -0.00450 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46 2S 0.00006 0.00000 -0.00004 0.00021 -0.00110 47 10 H 1S 0.00025 0.00000 0.00000 0.00000 0.00000 48 2S 0.00201 0.00000 -0.00003 0.00001 -0.00006 16 17 18 19 20 16 2PX 0.31921 17 2PY 0.00000 0.30736 18 2PZ 0.00000 0.00000 0.21143 19 3S 0.00000 0.00000 0.00000 0.63938 20 3PX 0.12935 0.00000 0.00000 0.00000 0.20787 21 3PY 0.00000 0.09978 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.12647 0.00000 0.00000 23 5 H 1S 0.05243 0.01066 0.00000 0.06193 0.07713 24 2S 0.03188 0.00669 0.00000 0.04088 0.07002 25 6 C 1S 0.00000 -0.00053 0.00000 0.00140 0.00000 26 2S 0.00000 0.00833 0.00000 0.00515 0.00000 27 2PX 0.00023 0.00000 0.00000 0.00000 -0.00552 28 2PY 0.00000 0.04563 0.00000 0.03699 0.00000 29 2PZ 0.00000 0.00000 0.00174 0.00000 0.00000 30 3S 0.00000 0.03699 0.00000 -0.02364 0.00000 31 3PX -0.00552 0.00000 0.00000 0.00000 -0.02633 32 3PY 0.00000 0.03938 0.00000 0.04416 0.00000 33 3PZ 0.00000 0.00000 0.00392 0.00000 0.00000 34 7 C 1S 0.00000 0.00000 0.00000 0.00005 0.00004 35 2S 0.00000 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0.00000 29 2PZ 0.00000 0.00392 0.00000 0.00000 0.00000 30 3S 0.04416 0.00000 -0.00274 -0.01163 -0.07055 31 3PX 0.00000 0.00000 -0.00174 -0.00311 0.00000 32 3PY 0.02992 0.00000 -0.00363 -0.01106 0.00000 33 3PZ 0.00000 -0.00084 0.00000 0.00000 0.00000 34 7 C 1S 0.00021 0.00000 0.00000 0.00000 0.00000 35 2S -0.00141 0.00000 0.00000 0.00001 -0.00028 36 2PX -0.00186 0.00000 0.00000 0.00002 -0.00110 37 2PY -0.00324 0.00000 0.00000 0.00005 -0.00065 38 2PZ 0.00000 -0.00060 0.00000 0.00000 0.00000 39 3S -0.01003 0.00000 0.00002 0.00040 0.00249 40 3PX -0.00367 0.00000 0.00004 0.00032 -0.00020 41 3PY -0.01607 0.00000 0.00005 0.00101 0.00118 42 3PZ 0.00000 -0.00670 0.00000 0.00000 0.00000 43 8 H 1S 0.00008 0.00000 0.00000 0.00000 0.00000 44 2S 0.00147 0.00000 0.00000 -0.00004 0.00028 45 9 H 1S -0.00363 0.00000 0.00000 -0.00026 -0.00129 46 2S -0.01106 0.00000 -0.00026 0.00004 0.00016 47 10 H 1S -0.00014 0.00000 0.00000 0.00000 0.00000 48 2S -0.00068 0.00000 0.00000 0.00006 0.00014 26 27 28 29 30 26 2S 0.12150 27 2PX 0.00000 0.31921 28 2PY 0.00000 0.00000 0.30736 29 2PZ 0.00000 0.00000 0.00000 0.21143 30 3S 0.17328 0.00000 0.00000 0.00000 0.63938 31 3PX 0.00000 0.12935 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.09978 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.12647 0.00000 34 7 C 1S -0.00026 -0.00116 -0.00060 0.00000 0.00148 35 2S 0.00385 0.01236 0.00602 0.00000 0.01218 36 2PX 0.01126 0.02401 0.02131 0.00000 0.02908 37 2PY 0.00658 0.02231 0.00388 0.00000 0.01740 38 2PZ 0.00000 0.00000 0.00000 0.01452 0.00000 39 3S 0.00802 0.02222 0.01245 0.00000 -0.03662 40 3PX 0.01058 0.00524 0.01089 0.00000 0.02468 41 3PY 0.00490 0.00797 -0.00442 0.00000 0.01278 42 3PZ 0.00000 0.00000 0.00000 0.04637 0.00000 43 8 H 1S -0.00003 -0.00005 -0.00013 0.00000 -0.00347 44 2S -0.00176 -0.00151 -0.00333 0.00000 -0.01496 45 9 H 1S 0.01193 0.05243 0.01066 0.00000 0.06193 46 2S 0.00631 0.03188 0.00669 0.00000 0.04088 47 10 H 1S -0.00002 -0.00016 -0.00001 0.00000 -0.00271 48 2S -0.00140 -0.00483 -0.00024 0.00000 -0.01041 31 32 33 34 35 31 3PX 0.20787 32 3PY 0.00000 0.13646 33 3PZ 0.00000 0.00000 0.27382 34 7 C 1S -0.00006 0.00094 0.00000 2.03582 35 2S 0.01599 0.00302 0.00000 0.01839 0.12087 36 2PX 0.00696 0.00678 0.00000 0.00000 0.00000 37 2PY 0.01351 -0.00357 0.00000 0.00000 0.00000 38 2PZ 0.00000 0.00000 0.04711 0.00000 0.00000 39 3S 0.01854 0.00367 0.00000 -0.06660 0.17084 40 3PX -0.01150 0.00147 0.00000 0.00000 0.00000 41 3PY 0.00126 -0.02243 0.00000 0.00000 0.00000 42 3PZ 0.00000 0.00000 0.14919 0.00000 0.00000 43 8 H 1S -0.00036 -0.00666 0.00000 -0.00130 0.01223 44 2S -0.00270 -0.01566 0.00000 0.00071 0.00681 45 9 H 1S 0.07713 0.01661 0.00000 0.00000 -0.00004 46 2S 0.07002 0.01637 0.00000 0.00022 -0.00157 47 10 H 1S -0.00896 0.00034 0.00000 -0.00130 0.01205 48 2S -0.02566 0.00112 0.00000 0.00064 0.00694 36 37 38 39 40 36 2PX 0.31483 37 2PY 0.00000 0.30468 38 2PZ 0.00000 0.00000 0.21136 39 3S 0.00000 0.00000 0.00000 0.62613 40 3PX 0.10973 0.00000 0.00000 0.00000 0.14944 41 3PY 0.00000 0.11683 0.00000 0.00000 0.00000 42 3PZ 0.00000 0.00000 0.13017 0.00000 0.00000 43 8 H 1S 0.00057 0.06243 0.00000 0.06383 0.00199 44 2S 0.00011 0.04007 0.00000 0.04667 0.00166 45 9 H 1S -0.00019 -0.00001 0.00000 -0.00246 -0.00726 46 2S -0.00435 -0.00019 0.00000 -0.00801 -0.01849 47 10 H 1S 0.05519 0.00786 0.00000 0.06390 0.06964 48 2S 0.03536 0.00452 0.00000 0.04692 0.06572 41 42 43 44 45 41 3PY 0.18379 42 3PZ 0.00000 0.28739 43 8 H 1S 0.08314 0.00000 0.18597 44 2S 0.07759 0.00000 0.08464 0.10254 45 9 H 1S 0.00054 0.00000 0.00000 -0.00042 0.18658 46 2S 0.00140 0.00000 -0.00054 -0.00155 0.08214 47 10 H 1S 0.01561 0.00000 -0.00017 -0.00425 0.00000 48 2S 0.01522 0.00000 -0.00458 -0.01243 0.00015 46 47 48 46 2S 0.09614 47 10 H 1S 0.00013 0.18625 48 2S 0.00186 0.08513 0.10385 Gross orbital populations: 1 1 1 C 1S 1.98722 2 2S 0.39719 3 2PX 0.60702 4 2PY 0.58964 5 2PZ 0.40232 6 3S 0.95277 7 3PX 0.40873 8 3PY 0.46158 9 3PZ 0.60127 10 2 H 1S 0.47839 11 2S 0.30987 12 3 H 1S 0.47762 13 2S 0.30473 14 4 C 1S 1.98785 15 2S 0.39795 16 2PX 0.61308 17 2PY 0.58940 18 2PZ 0.40405 19 3S 0.90324 20 3PX 0.44877 21 3PY 0.31404 22 3PZ 0.59237 23 5 H 1S 0.48003 24 2S 0.29087 25 6 C 1S 1.98785 26 2S 0.39795 27 2PX 0.61308 28 2PY 0.58940 29 2PZ 0.40405 30 3S 0.90324 31 3PX 0.44877 32 3PY 0.31404 33 3PZ 0.59237 34 7 C 1S 1.98722 35 2S 0.39719 36 2PX 0.60702 37 2PY 0.58964 38 2PZ 0.40232 39 3S 0.95278 40 3PX 0.40873 41 3PY 0.46158 42 3PZ 0.60127 43 8 H 1S 0.47762 44 2S 0.30473 45 9 H 1S 0.48003 46 2S 0.29087 47 10 H 1S 0.47839 48 2S 0.30987 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193058 0.398266 0.396503 0.541607 -0.040401 -0.080296 2 H 0.398266 0.460366 -0.021441 -0.052806 0.002143 -0.001495 3 H 0.396503 -0.021441 0.457782 -0.050319 -0.002513 0.002444 4 C 0.541607 -0.052806 -0.050319 5.209104 0.401719 0.319294 5 H -0.040401 0.002143 -0.002513 0.401719 0.447007 -0.038503 6 C -0.080296 -0.001495 0.002444 0.319294 -0.038503 5.209105 7 C -0.003569 0.000689 -0.000039 -0.080296 0.001917 0.541607 8 H -0.000039 -0.000031 0.000000 0.002444 -0.000040 -0.050319 9 H 0.001917 0.000058 -0.000040 -0.038503 -0.000479 0.401719 10 H 0.000689 0.002512 -0.000031 -0.001495 0.000058 -0.052806 7 8 9 10 1 C -0.003569 -0.000039 0.001917 0.000689 2 H 0.000689 -0.000031 0.000058 0.002512 3 H -0.000039 0.000000 -0.000040 -0.000031 4 C -0.080296 0.002444 -0.038503 -0.001495 5 H 0.001917 -0.000040 -0.000479 0.000058 6 C 0.541607 -0.050319 0.401719 -0.052806 7 C 5.193058 0.396502 -0.040401 0.398266 8 H 0.396502 0.457782 -0.002513 -0.021441 9 H -0.040401 -0.002513 0.447007 0.002143 10 H 0.398266 -0.021441 0.002143 0.460366 Mulliken atomic charges: 1 1 C -0.407736 2 H 0.211739 3 H 0.217655 4 C -0.250751 5 H 0.229092 6 C -0.250750 7 C -0.407736 8 H 0.217655 9 H 0.229092 10 H 0.211739 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021659 4 C -0.021659 6 C -0.021659 7 C 0.021659 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 304.8172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0338 Y= 0.0000 Z= 0.0000 Tot= 0.0338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5263 YY= -22.9045 ZZ= -29.2835 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3785 YY= 2.0002 ZZ= -4.3787 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2866 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2975 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0269 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.2250 YYYY= -256.2876 ZZZZ= -30.8493 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.6254 XXZZ= -23.0602 YYZZ= -59.8919 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.054846479513D+02 E-N=-5.688062634336D+02 KE= 1.537304841468D+02 Symmetry A' KE= 1.497792936946D+02 Symmetry A" KE= 3.951190452229D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.177862 15.874686 2 O -11.177342 15.871396 3 O -11.165772 15.869705 4 O -11.165692 15.869498 5 O -1.090546 1.510626 6 O -1.000105 1.583009 7 O -0.841094 1.328209 8 O -0.727169 1.258515 9 O -0.676495 0.938955 10 O -0.617017 1.263383 11 O -0.587117 1.132382 12 O -0.515088 1.199204 13 O -0.489613 1.190077 14 O -0.444499 0.921021 15 O -0.325291 1.054574 16 V 0.123534 1.083493 17 V 0.270412 0.877949 18 V 0.283407 1.294389 19 V 0.287144 0.947291 20 V 0.334228 0.964582 21 V 0.382236 1.240235 22 V 0.387416 1.236430 23 V 0.401847 0.997025 24 V 0.514279 1.382606 25 V 0.571737 1.713296 26 V 0.668317 1.394961 27 V 0.835088 1.897640 28 V 0.909487 1.904647 29 V 0.964256 2.548937 30 V 0.970997 2.627596 31 V 1.038037 2.637858 32 V 1.088214 2.822799 33 V 1.107125 2.573171 34 V 1.126483 2.722783 35 V 1.132120 2.796123 36 V 1.140845 2.576892 37 V 1.313679 3.331054 38 V 1.323031 3.225240 39 V 1.380344 3.153327 40 V 1.405943 3.337664 41 V 1.446062 3.180121 42 V 1.496990 2.672574 43 V 1.606548 3.141736 44 V 1.686763 2.712712 45 V 1.691461 2.851413 46 V 1.836448 3.038707 47 V 1.979113 3.421646 48 V 2.229403 3.306767 Total kinetic energy from orbitals= 1.537304841468D+02 ******************************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: butadiene energy Ab Initio Storage needed: 7270 in NPA, 9469 in NBO ( 917503420 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99860 -10.99690 2 C 1 S Val( 2S) 1.02341 -0.20318 3 C 1 S Ryd( 3S) 0.00131 1.71554 4 C 1 px Val( 2p) 1.17139 -0.03695 5 C 1 px Ryd( 3p) 0.00451 1.05728 6 C 1 py Val( 2p) 1.19554 -0.03928 7 C 1 py Ryd( 3p) 0.00476 1.17772 8 C 1 pz Val( 2p) 0.99724 -0.07047 9 C 1 pz Ryd( 3p) 0.00203 1.01104 10 H 2 S Val( 1S) 0.79122 0.16564 11 H 2 S Ryd( 2S) 0.00078 0.95187 12 H 3 S Val( 1S) 0.78207 0.17190 13 H 3 S Ryd( 2S) 0.00062 0.90958 14 C 4 S Cor( 1S) 1.99859 -11.00197 15 C 4 S Val( 2S) 0.95261 -0.17333 16 C 4 S Ryd( 3S) 0.00114 1.78685 17 C 4 px Val( 2p) 1.20560 -0.05841 18 C 4 px Ryd( 3p) 0.00691 1.38345 19 C 4 py Val( 2p) 1.08635 -0.02308 20 C 4 py Ryd( 3p) 0.00522 1.16711 21 C 4 pz Val( 2p) 0.99916 -0.06374 22 C 4 pz Ryd( 3p) 0.00157 1.05307 23 H 5 S Val( 1S) 0.76848 0.18759 24 H 5 S Ryd( 2S) 0.00090 0.89483 25 C 6 S Cor( 1S) 1.99859 -11.00197 26 C 6 S Val( 2S) 0.95261 -0.17333 27 C 6 S Ryd( 3S) 0.00114 1.78685 28 C 6 px Val( 2p) 1.20560 -0.05841 29 C 6 px Ryd( 3p) 0.00691 1.38345 30 C 6 py Val( 2p) 1.08635 -0.02308 31 C 6 py Ryd( 3p) 0.00522 1.16711 32 C 6 pz Val( 2p) 0.99916 -0.06374 33 C 6 pz Ryd( 3p) 0.00157 1.05307 34 C 7 S Cor( 1S) 1.99860 -10.99690 35 C 7 S Val( 2S) 1.02341 -0.20318 36 C 7 S Ryd( 3S) 0.00131 1.71555 37 C 7 px Val( 2p) 1.17139 -0.03695 38 C 7 px Ryd( 3p) 0.00451 1.05728 39 C 7 py Val( 2p) 1.19554 -0.03928 40 C 7 py Ryd( 3p) 0.00476 1.17772 41 C 7 pz Val( 2p) 0.99724 -0.07047 42 C 7 pz Ryd( 3p) 0.00203 1.01104 43 H 8 S Val( 1S) 0.78207 0.17190 44 H 8 S Ryd( 2S) 0.00062 0.90958 45 H 9 S Val( 1S) 0.76848 0.18759 46 H 9 S Ryd( 2S) 0.00090 0.89483 47 H 10 S Val( 1S) 0.79122 0.16564 48 H 10 S Ryd( 2S) 0.00078 0.95187 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.39879 1.99860 4.38759 0.01260 6.39879 H 2 0.20800 0.00000 0.79122 0.00078 0.79200 H 3 0.21730 0.00000 0.78207 0.00062 0.78270 C 4 -0.25714 1.99859 4.24372 0.01484 6.25714 H 5 0.23062 0.00000 0.76848 0.00090 0.76938 C 6 -0.25714 1.99859 4.24372 0.01484 6.25714 C 7 -0.39879 1.99860 4.38759 0.01260 6.39879 H 8 0.21730 0.00000 0.78207 0.00062 0.78270 H 9 0.23062 0.00000 0.76848 0.00090 0.76938 H 10 0.20800 0.00000 0.79122 0.00078 0.79200 ======================================================================= * Total * 0.00000 7.99437 21.94616 0.05947 30.00000 Natural Population -------------------------------------------------------- Core 7.99437 ( 99.9296% of 8) Valence 21.94616 ( 99.7553% of 22) Natural Minimal Basis 29.94053 ( 99.8018% of 30) Natural Rydberg Basis 0.05947 ( 0.1982% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 3.36)3p( 0.01) H 2 1S( 0.79) H 3 1S( 0.78) C 4 [core]2S( 0.95)2p( 3.29)3p( 0.01) H 5 1S( 0.77) C 6 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 7 [core]2S( 1.02)2p( 3.36)3p( 0.01) H 8 1S( 0.78) H 9 1S( 0.77) H 10 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 29.78213 0.21787 4 11 0 0 0 0 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 -------------------------------------------------------- Core 7.99439 ( 99.930% of 8) Valence Lewis 21.78775 ( 99.035% of 22) ================== ============================ Total Lewis 29.78213 ( 99.274% of 30) ----------------------------------------------------- Valence non-Lewis 0.18197 ( 0.607% of 30) Rydberg non-Lewis 0.03590 ( 0.120% of 30) ================== ============================ Total non-Lewis 0.21787 ( 0.726% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98764) BD ( 1) C 1 - H 2 ( 60.46%) 0.7776* C 1 s( 30.46%)p 2.28( 69.54%) -0.0002 0.5518 -0.0112 0.7788 0.0076 0.2970 -0.0235 0.0000 0.0000 ( 39.54%) 0.6288* H 2 s(100.00%) 1.0000 0.0009 2. (1.98732) BD ( 1) C 1 - H 3 ( 60.83%) 0.7800* C 1 s( 30.80%)p 2.25( 69.20%) 0.0002 -0.5549 0.0118 0.0778 -0.0218 0.8279 -0.0007 0.0000 0.0000 ( 39.17%) 0.6258* H 3 s(100.00%) -1.0000 -0.0001 3. (1.98702) BD ( 1) C 1 - C 4 ( 48.93%) 0.6995* C 1 s( 38.81%)p 1.58( 61.19%) 0.0002 0.6224 0.0275 -0.6200 -0.0457 0.4738 0.0301 0.0000 0.0000 ( 51.07%) 0.7146* C 4 s( 38.69%)p 1.58( 61.31%) 0.0000 0.6217 0.0200 0.6393 0.0224 -0.4498 -0.0407 0.0000 0.0000 4. (1.95873) BD ( 2) C 1 - C 4 ( 49.97%) 0.7069* C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0419 ( 50.03%) 0.7073* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0378 5. (1.98282) BD ( 1) C 4 - H 5 ( 61.59%) 0.7848* C 4 s( 28.97%)p 2.45( 71.03%) 0.0003 -0.5379 0.0182 0.7676 -0.0137 0.3478 -0.0033 0.0000 0.0000 ( 38.41%) 0.6198* H 5 s(100.00%) -1.0000 -0.0005 6. (1.98068) BD ( 1) C 4 - C 6 ( 50.00%) 0.7071* C 4 s( 32.39%)p 2.09( 67.61%) 0.0001 0.5691 0.0004 0.0262 -0.0229 0.8214 0.0135 0.0000 0.0000 ( 50.00%) 0.7071* C 6 s( 32.39%)p 2.09( 67.61%) 0.0001 0.5691 0.0004 0.0262 -0.0229 -0.8214 -0.0135 0.0000 0.0000 7. (1.98702) BD ( 1) C 6 - C 7 ( 51.07%) 0.7146* C 6 s( 38.69%)p 1.58( 61.31%) 0.0000 0.6217 0.0200 0.6393 0.0224 0.4498 0.0407 0.0000 0.0000 ( 48.93%) 0.6995* C 7 s( 38.81%)p 1.58( 61.19%) 0.0002 0.6224 0.0275 -0.6200 -0.0457 -0.4738 -0.0301 0.0000 0.0000 8. (1.95873) BD ( 2) C 6 - C 7 ( 50.03%) 0.7073* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0378 ( 49.97%) 0.7069* C 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0419 9. (1.98282) BD ( 1) C 6 - H 9 ( 61.59%) 0.7848* C 6 s( 28.97%)p 2.45( 71.03%) 0.0003 -0.5379 0.0182 0.7676 -0.0137 -0.3478 0.0033 0.0000 0.0000 ( 38.41%) 0.6198* H 9 s(100.00%) -1.0000 -0.0005 10. (1.98732) BD ( 1) C 7 - H 8 ( 60.83%) 0.7800* C 7 s( 30.80%)p 2.25( 69.20%) -0.0002 0.5549 -0.0118 -0.0778 0.0218 0.8279 -0.0007 0.0000 0.0000 ( 39.17%) 0.6258* H 8 s(100.00%) 1.0000 0.0001 11. (1.98764) BD ( 1) C 7 - H 10 ( 60.46%) 0.7776* C 7 s( 30.46%)p 2.28( 69.54%) -0.0002 0.5518 -0.0112 0.7788 0.0076 -0.2970 0.0235 0.0000 0.0000 ( 39.54%) 0.6288* H 10 s(100.00%) 1.0000 0.0009 12. (1.99861) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 13. (1.99859) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 14. (1.99859) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0003 0.0000 0.0002 0.0000 0.0000 0.0000 15. (1.99861) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0003 0.0000 0.0002 0.0000 0.0000 0.0000 16. (0.00410) RY*( 1) C 1 s( 0.38%)p99.99( 99.62%) 0.0000 0.0005 0.0615 0.0172 0.5007 0.0117 0.8632 0.0000 0.0000 17. (0.00135) RY*( 2) C 1 s( 14.29%)p 6.00( 85.71%) 0.0000 -0.0143 0.3777 0.0524 -0.8104 -0.0409 0.4427 0.0000 0.0000 18. (0.00014) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0419 0.9991 19. (0.00002) RY*( 4) C 1 s( 85.25%)p 0.17( 14.75%) 20. (0.00078) RY*( 1) H 2 s(100.00%) -0.0009 1.0000 21. (0.00062) RY*( 1) H 3 s(100.00%) -0.0001 1.0000 22. (0.00608) RY*( 1) C 4 s( 0.47%)p99.99( 99.53%) 0.0000 -0.0054 0.0685 0.0002 0.9801 0.0280 0.1839 0.0000 0.0000 23. (0.00341) RY*( 2) C 4 s( 2.67%)p36.51( 97.33%) 0.0000 -0.0173 0.1624 -0.0323 0.1697 0.0336 -0.9708 0.0000 0.0000 24. (0.00034) RY*( 3) C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0378 0.9993 25. (0.00021) RY*( 4) C 4 s( 96.82%)p 0.03( 3.18%) 0.0000 0.0003 0.9840 -0.0218 -0.0964 -0.0051 0.1483 0.0000 0.0000 26. (0.00090) RY*( 1) H 5 s(100.00%) -0.0005 1.0000 27. (0.00608) RY*( 1) C 6 s( 0.47%)p99.99( 99.53%) 0.0000 -0.0054 0.0685 0.0002 0.9801 -0.0280 -0.1839 0.0000 0.0000 28. (0.00341) RY*( 2) C 6 s( 2.67%)p36.51( 97.33%) 0.0000 -0.0173 0.1624 -0.0323 0.1697 -0.0336 0.9708 0.0000 0.0000 29. (0.00034) RY*( 3) C 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0378 0.9993 30. (0.00021) RY*( 4) C 6 s( 96.82%)p 0.03( 3.18%) 0.0000 0.0003 0.9840 -0.0218 -0.0964 0.0051 -0.1483 0.0000 0.0000 31. (0.00410) RY*( 1) C 7 s( 0.38%)p99.99( 99.62%) 0.0000 0.0005 0.0615 0.0172 0.5007 -0.0117 -0.8632 0.0000 0.0000 32. (0.00135) RY*( 2) C 7 s( 14.29%)p 6.00( 85.71%) 0.0000 -0.0143 0.3777 0.0524 -0.8104 0.0409 -0.4427 0.0000 0.0000 33. (0.00014) RY*( 3) C 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0419 0.9991 34. (0.00002) RY*( 4) C 7 s( 85.25%)p 0.17( 14.75%) 35. (0.00062) RY*( 1) H 8 s(100.00%) -0.0001 1.0000 36. (0.00090) RY*( 1) H 9 s(100.00%) -0.0005 1.0000 37. (0.00078) RY*( 1) H 10 s(100.00%) -0.0009 1.0000 38. (0.00886) BD*( 1) C 1 - H 2 ( 39.54%) 0.6288* C 1 s( 30.46%)p 2.28( 69.54%) 0.0002 -0.5518 0.0112 -0.7788 -0.0076 -0.2970 0.0235 0.0000 0.0000 ( 60.46%) -0.7776* H 2 s(100.00%) -1.0000 -0.0009 39. (0.00609) BD*( 1) C 1 - H 3 ( 39.17%) 0.6258* C 1 s( 30.80%)p 2.25( 69.20%) -0.0002 0.5549 -0.0118 -0.0778 0.0218 -0.8279 0.0007 0.0000 0.0000 ( 60.83%) -0.7800* H 3 s(100.00%) 1.0000 0.0001 40. (0.01278) BD*( 1) C 1 - C 4 ( 51.07%) 0.7146* C 1 s( 38.81%)p 1.58( 61.19%) 0.0002 0.6224 0.0275 -0.6200 -0.0457 0.4738 0.0301 0.0000 0.0000 ( 48.93%) -0.6995* C 4 s( 38.69%)p 1.58( 61.31%) 0.0000 0.6217 0.0200 0.6393 0.0224 -0.4498 -0.0407 0.0000 0.0000 41. (0.04079) BD*( 2) C 1 - C 4 ( 50.03%) 0.7073* C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0419 ( 49.97%) -0.7069* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0378 42. (0.01109) BD*( 1) C 4 - H 5 ( 38.41%) 0.6198* C 4 s( 28.97%)p 2.45( 71.03%) -0.0003 0.5379 -0.0182 -0.7676 0.0137 -0.3478 0.0033 0.0000 0.0000 ( 61.59%) -0.7848* H 5 s(100.00%) 1.0000 0.0005 43. (0.02275) BD*( 1) C 4 - C 6 ( 50.00%) 0.7071* C 4 s( 32.39%)p 2.09( 67.61%) -0.0001 -0.5691 -0.0004 -0.0262 0.0229 -0.8214 -0.0135 0.0000 0.0000 ( 50.00%) -0.7071* C 6 s( 32.39%)p 2.09( 67.61%) -0.0001 -0.5691 -0.0004 -0.0262 0.0229 0.8214 0.0135 0.0000 0.0000 44. (0.01278) BD*( 1) C 6 - C 7 ( 48.93%) 0.6995* C 6 s( 38.69%)p 1.58( 61.31%) 0.0000 -0.6217 -0.0200 -0.6393 -0.0224 -0.4498 -0.0407 0.0000 0.0000 ( 51.07%) -0.7146* C 7 s( 38.81%)p 1.58( 61.19%) -0.0002 -0.6224 -0.0275 0.6200 0.0457 0.4738 0.0301 0.0000 0.0000 45. (0.04079) BD*( 2) C 6 - C 7 ( 49.97%) 0.7069* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9993 0.0378 ( 50.03%) -0.7073* C 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9991 0.0419 46. (0.01109) BD*( 1) C 6 - H 9 ( 38.41%) 0.6198* C 6 s( 28.97%)p 2.45( 71.03%) -0.0003 0.5379 -0.0182 -0.7676 0.0137 0.3478 -0.0033 0.0000 0.0000 ( 61.59%) -0.7848* H 9 s(100.00%) 1.0000 0.0005 47. (0.00609) BD*( 1) C 7 - H 8 ( 39.17%) 0.6258* C 7 s( 30.80%)p 2.25( 69.20%) 0.0002 -0.5549 0.0118 0.0778 -0.0218 -0.8279 0.0007 0.0000 0.0000 ( 60.83%) -0.7800* H 8 s(100.00%) -1.0000 -0.0001 48. (0.00886) BD*( 1) C 7 - H 10 ( 39.54%) 0.6288* C 7 s( 30.46%)p 2.28( 69.54%) 0.0002 -0.5518 0.0112 -0.7788 -0.0076 0.2970 -0.0235 0.0000 0.0000 ( 60.46%) -0.7776* H 10 s(100.00%) -1.0000 -0.0009 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 90.0 20.7 90.0 19.2 1.5 -- -- -- 2. BD ( 1) C 1 - H 3 90.0 264.5 90.0 266.1 1.6 -- -- -- 4. BD ( 2) C 1 - C 4 90.0 143.3 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 2) C 6 - C 7 90.0 36.7 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 7 - H 8 90.0 95.5 90.0 93.9 1.6 -- -- -- 11. BD ( 1) C 7 - H 10 90.0 339.3 90.0 340.8 1.5 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 23. RY*( 2) C 4 3.48 1.82 0.071 1. BD ( 1) C 1 - H 2 / 40. BD*( 1) C 1 - C 4 2.94 1.68 0.063 1. BD ( 1) C 1 - H 2 / 42. BD*( 1) C 4 - H 5 5.26 1.46 0.078 2. BD ( 1) C 1 - H 3 / 22. RY*( 1) C 4 2.55 2.14 0.066 2. BD ( 1) C 1 - H 3 / 40. BD*( 1) C 1 - C 4 3.29 1.68 0.066 2. BD ( 1) C 1 - H 3 / 43. BD*( 1) C 4 - C 6 7.02 1.43 0.090 3. BD ( 1) C 1 - C 4 / 27. RY*( 1) C 6 3.36 2.44 0.081 3. BD ( 1) C 1 - C 4 / 28. RY*( 2) C 6 0.60 2.11 0.032 3. BD ( 1) C 1 - C 4 / 38. BD*( 1) C 1 - H 2 2.04 1.74 0.053 3. BD ( 1) C 1 - C 4 / 39. BD*( 1) C 1 - H 3 2.14 1.75 0.055 3. BD ( 1) C 1 - C 4 / 42. BD*( 1) C 4 - H 5 2.95 1.75 0.064 3. BD ( 1) C 1 - C 4 / 43. BD*( 1) C 4 - C 6 4.43 1.73 0.078 3. BD ( 1) C 1 - C 4 / 46. BD*( 1) C 6 - H 9 0.86 1.75 0.035 4. BD ( 2) C 1 - C 4 / 29. RY*( 3) C 6 0.96 1.43 0.033 4. BD ( 2) C 1 - C 4 / 45. BD*( 2) C 6 - C 7 16.31 0.59 0.088 5. BD ( 1) C 4 - H 5 / 16. RY*( 1) C 1 2.11 2.02 0.059 5. BD ( 1) C 4 - H 5 / 27. RY*( 1) C 6 1.51 2.14 0.051 5. BD ( 1) C 4 - H 5 / 38. BD*( 1) C 1 - H 2 5.28 1.44 0.078 5. BD ( 1) C 4 - H 5 / 39. BD*( 1) C 1 - H 3 0.54 1.45 0.025 5. BD ( 1) C 4 - H 5 / 40. BD*( 1) C 1 - C 4 3.08 1.68 0.064 5. BD ( 1) C 4 - H 5 / 44. BD*( 1) C 6 - C 7 3.32 1.68 0.067 6. BD ( 1) C 4 - C 6 / 16. RY*( 1) C 1 2.53 2.18 0.066 6. BD ( 1) C 4 - C 6 / 17. RY*( 2) C 1 0.67 1.83 0.031 6. BD ( 1) C 4 - C 6 / 31. RY*( 1) C 7 2.53 2.18 0.066 6. BD ( 1) C 4 - C 6 / 32. RY*( 2) C 7 0.67 1.83 0.031 6. BD ( 1) C 4 - C 6 / 39. BD*( 1) C 1 - H 3 2.58 1.60 0.058 6. BD ( 1) C 4 - C 6 / 40. BD*( 1) C 1 - C 4 4.46 1.83 0.081 6. BD ( 1) C 4 - C 6 / 42. BD*( 1) C 4 - H 5 0.73 1.60 0.031 6. BD ( 1) C 4 - C 6 / 44. BD*( 1) C 6 - C 7 4.46 1.83 0.081 6. BD ( 1) C 4 - C 6 / 46. BD*( 1) C 6 - H 9 0.73 1.60 0.031 6. BD ( 1) C 4 - C 6 / 47. BD*( 1) C 7 - H 8 2.58 1.60 0.058 7. BD ( 1) C 6 - C 7 / 22. RY*( 1) C 4 3.36 2.44 0.081 7. BD ( 1) C 6 - C 7 / 23. RY*( 2) C 4 0.60 2.11 0.032 7. BD ( 1) C 6 - C 7 / 42. BD*( 1) C 4 - H 5 0.86 1.75 0.035 7. BD ( 1) C 6 - C 7 / 43. BD*( 1) C 4 - C 6 4.43 1.73 0.078 7. BD ( 1) C 6 - C 7 / 46. BD*( 1) C 6 - H 9 2.95 1.75 0.064 7. BD ( 1) C 6 - C 7 / 47. BD*( 1) C 7 - H 8 2.14 1.75 0.055 7. BD ( 1) C 6 - C 7 / 48. BD*( 1) C 7 - H 10 2.04 1.74 0.053 8. BD ( 2) C 6 - C 7 / 24. RY*( 3) C 4 0.96 1.43 0.033 8. BD ( 2) C 6 - C 7 / 41. BD*( 2) C 1 - C 4 16.31 0.59 0.088 9. BD ( 1) C 6 - H 9 / 22. RY*( 1) C 4 1.51 2.14 0.051 9. BD ( 1) C 6 - H 9 / 31. RY*( 1) C 7 2.11 2.02 0.059 9. BD ( 1) C 6 - H 9 / 40. BD*( 1) C 1 - C 4 3.32 1.68 0.067 9. BD ( 1) C 6 - H 9 / 44. BD*( 1) C 6 - C 7 3.08 1.68 0.064 9. BD ( 1) C 6 - H 9 / 47. BD*( 1) C 7 - H 8 0.54 1.45 0.025 9. BD ( 1) C 6 - H 9 / 48. BD*( 1) C 7 - H 10 5.28 1.44 0.078 10. BD ( 1) C 7 - H 8 / 27. RY*( 1) C 6 2.55 2.14 0.066 10. BD ( 1) C 7 - H 8 / 43. BD*( 1) C 4 - C 6 7.02 1.43 0.090 10. BD ( 1) C 7 - H 8 / 44. BD*( 1) C 6 - C 7 3.29 1.68 0.066 11. BD ( 1) C 7 - H 10 / 28. RY*( 2) C 6 3.48 1.82 0.071 11. BD ( 1) C 7 - H 10 / 44. BD*( 1) C 6 - C 7 2.94 1.68 0.063 11. BD ( 1) C 7 - H 10 / 46. BD*( 1) C 6 - H 9 5.26 1.46 0.078 12. CR ( 1) C 1 / 20. RY*( 1) H 2 1.73 11.95 0.129 12. CR ( 1) C 1 / 21. RY*( 1) H 3 1.72 11.91 0.128 12. CR ( 1) C 1 / 22. RY*( 1) C 4 1.87 12.43 0.136 12. CR ( 1) C 1 / 23. RY*( 2) C 4 3.29 12.11 0.178 12. CR ( 1) C 1 / 25. RY*( 4) C 4 0.52 12.77 0.073 12. CR ( 1) C 1 / 40. BD*( 1) C 1 - C 4 1.59 11.97 0.123 12. CR ( 1) C 1 / 42. BD*( 1) C 4 - H 5 0.54 11.75 0.071 12. CR ( 1) C 1 / 43. BD*( 1) C 4 - C 6 0.82 11.72 0.088 13. CR ( 1) C 4 / 17. RY*( 2) C 1 5.27 11.97 0.224 13. CR ( 1) C 4 / 26. RY*( 1) H 5 1.58 11.90 0.123 13. CR ( 1) C 4 / 28. RY*( 2) C 6 1.78 12.12 0.131 13. CR ( 1) C 4 / 30. RY*( 4) C 6 0.82 12.77 0.091 13. CR ( 1) C 4 / 38. BD*( 1) C 1 - H 2 0.54 11.74 0.071 13. CR ( 1) C 4 / 40. BD*( 1) C 1 - C 4 1.30 11.98 0.112 14. CR ( 1) C 6 / 23. RY*( 2) C 4 1.78 12.12 0.131 14. CR ( 1) C 6 / 25. RY*( 4) C 4 0.82 12.77 0.091 14. CR ( 1) C 6 / 32. RY*( 2) C 7 5.27 11.97 0.224 14. CR ( 1) C 6 / 36. RY*( 1) H 9 1.58 11.90 0.123 14. CR ( 1) C 6 / 44. BD*( 1) C 6 - C 7 1.30 11.98 0.112 14. CR ( 1) C 6 / 48. BD*( 1) C 7 - H 10 0.54 11.74 0.071 15. CR ( 1) C 7 / 27. RY*( 1) C 6 1.87 12.43 0.136 15. CR ( 1) C 7 / 28. RY*( 2) C 6 3.29 12.11 0.178 15. CR ( 1) C 7 / 30. RY*( 4) C 6 0.52 12.77 0.073 15. CR ( 1) C 7 / 35. RY*( 1) H 8 1.72 11.91 0.128 15. CR ( 1) C 7 / 37. RY*( 1) H 10 1.73 11.95 0.129 15. CR ( 1) C 7 / 43. BD*( 1) C 4 - C 6 0.82 11.72 0.088 15. CR ( 1) C 7 / 44. BD*( 1) C 6 - C 7 1.59 11.97 0.123 15. CR ( 1) C 7 / 46. BD*( 1) C 6 - H 9 0.54 11.75 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H6) 1. BD ( 1) C 1 - H 2 1.98764 -0.70818 42(v),23(v),40(g) 2. BD ( 1) C 1 - H 3 1.98732 -0.70682 43(v),40(g),22(v) 3. BD ( 1) C 1 - C 4 1.98702 -1.00100 43(g),27(v),42(g),39(g) 38(g),46(v),28(v) 4. BD ( 2) C 1 - C 4 1.95873 -0.37183 45(v),29(v) 5. BD ( 1) C 4 - H 5 1.98282 -0.70027 38(v),44(v),40(g),16(v) 27(v),39(v) 6. BD ( 1) C 4 - C 6 1.98068 -0.85404 40(g),44(g),39(v),47(v) 16(v),31(v),42(g),46(g) 17(v),32(v) 7. BD ( 1) C 6 - C 7 1.98702 -1.00100 43(g),22(v),46(g),47(g) 48(g),42(v),23(v) 8. BD ( 2) C 6 - C 7 1.95873 -0.37183 41(v),24(v) 9. BD ( 1) C 6 - H 9 1.98282 -0.70027 48(v),40(v),44(g),31(v) 22(v),47(v) 10. BD ( 1) C 7 - H 8 1.98732 -0.70682 43(v),44(g),27(v) 11. BD ( 1) C 7 - H 10 1.98764 -0.70818 46(v),28(v),44(g) 12. CR ( 1) C 1 1.99861 -10.99711 23(v),22(v),20(v),21(v) 40(g),43(v),42(v),25(v) 13. CR ( 1) C 4 1.99859 -11.00218 17(v),28(v),26(v),40(g) 30(v),38(v) 14. CR ( 1) C 6 1.99859 -11.00218 32(v),23(v),36(v),44(g) 25(v),48(v) 15. CR ( 1) C 7 1.99861 -10.99711 28(v),27(v),37(v),35(v) 44(g),43(v),46(v),30(v) 16. RY*( 1) C 1 0.00410 1.32329 17. RY*( 2) C 1 0.00135 0.97096 18. RY*( 3) C 1 0.00014 1.02006 19. RY*( 4) C 1 0.00002 1.63205 20. RY*( 1) H 2 0.00078 0.95124 21. RY*( 1) H 3 0.00062 0.90954 22. RY*( 1) C 4 0.00608 1.43602 23. RY*( 2) C 4 0.00341 1.11362 24. RY*( 3) C 4 0.00034 1.06025 25. RY*( 4) C 4 0.00021 1.77207 26. RY*( 1) H 5 0.00090 0.89445 27. RY*( 1) C 6 0.00608 1.43602 28. RY*( 2) C 6 0.00341 1.11362 29. RY*( 3) C 6 0.00034 1.06025 30. RY*( 4) C 6 0.00021 1.77207 31. RY*( 1) C 7 0.00410 1.32329 32. RY*( 2) C 7 0.00135 0.97096 33. RY*( 3) C 7 0.00014 1.02006 34. RY*( 4) C 7 0.00002 1.63205 35. RY*( 1) H 8 0.00062 0.90954 36. RY*( 1) H 9 0.00090 0.89445 37. RY*( 1) H 10 0.00078 0.95124 38. BD*( 1) C 1 - H 2 0.00886 0.74098 39. BD*( 1) C 1 - H 3 0.00609 0.74563 40. BD*( 1) C 1 - C 4 0.01278 0.97573 41. BD*( 2) C 1 - C 4 0.04079 0.22141 42. BD*( 1) C 4 - H 5 0.01109 0.75080 43. BD*( 1) C 4 - C 6 0.02275 0.72491 44. BD*( 1) C 6 - C 7 0.01278 0.97573 45. BD*( 2) C 6 - C 7 0.04079 0.22141 46. BD*( 1) C 6 - H 9 0.01109 0.75079 47. BD*( 1) C 7 - H 8 0.00609 0.74563 48. BD*( 1) C 7 - H 10 0.00886 0.74098 ------------------------------- Total Lewis 29.78213 ( 99.2738%) Valence non-Lewis 0.18197 ( 0.6066%) Rydberg non-Lewis 0.03590 ( 0.1197%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-7-36-1\SP\RHF\3-21G\C4H6\SCAN-USER-1\13-Nov-2010\0\\# hf/ 3-21g pop=(full,nbo) geom=connectivity gfprint\\butadiene energy Ab In itio\\0,1\C\H,1,1.07320048\H,1,1.07290876,2,116.11385922\C,1,1.3202631 1,3,121.21982101,2,180.,0\H,4,1.07510421,1,118.58646029,3,0.,0\C,4,1.4 7812889,1,126.67015069,3,180.,0\C,6,1.32026315,4,126.67015545,1,0.,0\H ,7,1.07290903,6,121.21984982,4,180.,0\H,6,1.07510452,4,114.7433527,1,1 80.,0\H,7,1.07320019,6,122.66621173,4,0.,0\\Version=EM64L-G09RevB.01\S tate=1-A'\HF=-154.053943\RMSD=5.511e-09\Dipole=-0.0046971,0.,-0.012455 5\Quadrupole=1.5221437,-3.2554854,1.7333417,0.,0.0928598,0.\PG=CS [SG( C4H6)]\\@ I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 0 minutes 13.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 13 22:38:52 2010.