Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/42457/Gau-4080.inp -scrdir=/home/scan-user-1/run/42457/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 4081. 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 24-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5378605.cx1/rwf ------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity pop=full gfprint ------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------------------------------------- geometry optimisation for cis-butadiene --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.46753 -0.351 -1.17498 H -1.93437 -0.351 -2.10268 H -3.53753 -0.351 -1.17498 C -1.79226 -0.351 0. H -2.32542 -0.351 0.9277 C -0.25226 -0.351 0. H 0.28091 -0.351 0.9277 C 0.42999 -0.351 -1.17094 H -0.09766 -0.351 -2.1018 H 1.49997 -0.351 -1.16459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -2.467532 -0.350997 -1.174977 2 1 0 -1.934369 -0.350997 -2.102682 3 1 0 -3.537532 -0.350997 -1.174977 4 6 0 -1.792258 -0.350997 0.000000 5 1 0 -2.325422 -0.350997 0.927705 6 6 0 -0.252258 -0.350997 0.000000 7 1 0 0.280906 -0.350997 0.927705 8 6 0 0.429985 -0.350997 -1.170944 9 1 0 -0.097657 -0.350997 -2.101801 10 1 0 1.499967 -0.350997 -1.164587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.460518 3.753756 4.359099 2.271265 2.606327 8 C 2.897521 2.541320 3.967520 2.511867 3.463611 9 H 2.544663 1.836712 3.562547 2.699859 3.760431 10 H 3.967512 3.560152 5.037510 3.492135 4.360193 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 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 -0.487923 -1.469221 0.000000 2 1 0 0.568088 -1.641676 0.000000 3 1 0 -1.163637 -2.298866 0.000000 4 6 0 -0.972523 -0.203627 0.000000 5 1 0 -2.028534 -0.031172 0.000000 6 6 0 0.000000 0.990442 0.000000 7 1 0 -0.382616 1.989694 0.000000 8 6 0 1.338757 0.779971 0.000000 9 1 0 1.727303 -0.216990 0.000000 10 1 0 2.009529 1.613616 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1267026 6.1247706 4.6392012 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.922040530530 -2.776425794889 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.922040530530 -2.776425794889 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.922040530530 -2.776425794889 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.922040530530 -2.776425794889 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.073531209139 -3.102317739051 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.073531209139 -3.102317739051 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -2.198954606609 -4.344227631043 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -2.198954606609 -4.344227631043 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -1.837801567441 -0.384798373496 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 -1.837801567441 -0.384798373496 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 -1.837801567441 -0.384798373496 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -1.837801567441 -0.384798373496 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -3.833373307110 -0.058906429334 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -3.833373307110 -0.058906429334 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 0.000000000000 1.871664082276 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 0.000000000000 1.871664082276 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 0.000000000000 1.871664082276 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 0.000000000000 1.871664082276 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -0.723040354911 3.759976771077 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -0.723040354911 3.759976771077 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 2.529883277149 1.473932275178 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 2.529883277149 1.473932275178 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 2.529883277149 1.473932275178 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 2.529883277149 1.473932275178 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 3.264130102922 -0.410051213426 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 3.264130102922 -0.410051213426 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 3.797459881499 3.049293107366 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 3.797459881499 3.049293107366 0.000000000000 0.1612777588D+00 0.1000000000D+01 There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7662801213 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 56 16 NBsUse= 72 1.00D-06 NBFU= 56 16 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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") (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=4464870. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.976424879 A.U. after 13 cycles Convg = 0.2707D-08 -V/T = 2.0104 ********************************************************************** 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") (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 -- -10.19560 -10.19533 -10.17897 -10.17882 -0.79337 Alpha occ. eigenvalues -- -0.71977 -0.61259 -0.53163 -0.49389 -0.43182 Alpha occ. eigenvalues -- -0.41290 -0.36758 -0.34950 -0.30959 -0.22433 Alpha virt. eigenvalues -- -0.02837 0.08225 0.11481 0.11637 0.15976 Alpha virt. eigenvalues -- 0.18119 0.21122 0.22487 0.29207 0.33130 Alpha virt. eigenvalues -- 0.43255 0.46888 0.53026 0.56016 0.57379 Alpha virt. eigenvalues -- 0.60225 0.61828 0.63564 0.67138 0.67911 Alpha virt. eigenvalues -- 0.68509 0.85178 0.85567 0.89427 0.91648 Alpha virt. eigenvalues -- 0.92398 0.97183 1.00891 1.06448 1.07001 Alpha virt. eigenvalues -- 1.16797 1.25447 1.35620 1.45537 1.47505 Alpha virt. eigenvalues -- 1.50488 1.65091 1.74389 1.74881 1.89698 Alpha virt. eigenvalues -- 1.96953 2.01622 2.13496 2.15332 2.21510 Alpha virt. eigenvalues -- 2.24254 2.29065 2.46876 2.51080 2.56215 Alpha virt. eigenvalues -- 2.62960 2.83201 2.96204 4.05775 4.15064 Alpha virt. eigenvalues -- 4.20390 4.44552 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19560 -10.19533 -10.17897 -10.17882 -0.79337 1 1 C 1S 0.02036 -0.00892 0.99224 0.02082 -0.09801 2 2S 0.00048 -0.00031 0.04939 0.00093 0.18694 3 2PX 0.00009 -0.00003 0.00005 -0.00008 -0.01350 4 2PY -0.00031 0.00005 0.00000 -0.00003 0.07052 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00448 -0.00302 -0.01368 0.00067 0.13821 7 3PX -0.00015 -0.00021 0.00008 0.00055 0.00224 8 3PY 0.00204 -0.00127 -0.00115 0.00043 0.01220 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00038 0.00023 -0.00939 -0.00022 0.00070 11 4YY -0.00043 0.00023 -0.00928 -0.00023 0.00553 12 4ZZ -0.00033 0.00009 -0.00977 -0.00029 -0.01082 13 4XY 0.00005 -0.00005 -0.00005 -0.00002 -0.00139 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00015 0.00008 -0.00036 -0.00007 0.05620 17 2S -0.00027 0.00035 0.00263 -0.00064 0.01269 18 3 H 1S -0.00004 0.00001 -0.00037 0.00001 0.04571 19 2S 0.00023 -0.00007 0.00214 0.00031 0.01053 20 4 C 1S 0.91307 -0.38925 -0.02268 -0.00026 -0.12742 21 2S 0.04509 -0.01949 -0.00162 -0.00008 0.24798 22 2PX 0.00000 -0.00021 -0.00016 -0.00004 0.05147 23 2PY -0.00001 -0.00013 0.00037 0.00000 -0.01788 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.01216 0.01031 0.00515 -0.00066 0.16693 26 3PX -0.00134 0.00296 0.00104 -0.00045 0.00255 27 3PY 0.00088 0.00060 -0.00186 0.00012 0.00455 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00858 0.00334 -0.00001 0.00005 0.00336 30 4YY -0.00857 0.00316 -0.00012 0.00003 0.00435 31 4ZZ -0.00878 0.00353 0.00009 -0.00002 -0.01357 32 4XY -0.00021 -0.00012 0.00004 0.00003 0.00143 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00043 0.00014 -0.00004 -0.00003 0.06268 36 2S 0.00159 -0.00027 0.00003 -0.00002 0.00993 37 6 C 1S 0.38899 0.91317 0.00070 -0.02272 -0.12731 38 2S 0.01902 0.04529 -0.00001 -0.00162 0.24770 39 2PX 0.00007 -0.00005 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0.00132 47 4YY 0.01134 48 4ZZ -0.02425 49 4XY 0.01273 50 4XZ 0.00586 51 4YZ 0.00160 52 7 H 1S 0.53811 53 2S 0.32879 54 8 C 1S 1.99170 55 2S 0.70447 56 2PX 0.76368 57 2PY 0.74460 58 2PZ 0.55693 59 3S 0.58379 60 3PX 0.24864 61 3PY 0.26786 62 3PZ 0.45542 63 4XX 0.00342 64 4YY 0.01566 65 4ZZ -0.02577 66 4XY 0.01312 67 4XZ 0.00413 68 4YZ 0.00014 69 9 H 1S 0.53796 70 2S 0.31975 71 10 H 1S 0.53399 72 2S 0.32209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.041688 0.365081 0.368538 0.657037 -0.054236 -0.035190 2 H 0.365081 0.564668 -0.039826 -0.031706 0.006090 -0.017194 3 H 0.368538 -0.039826 0.556218 -0.026511 -0.006794 0.004420 4 C 0.657037 -0.031706 -0.026511 4.796597 0.366224 0.420198 5 H -0.054236 0.006090 -0.006794 0.366224 0.595957 -0.042218 6 C -0.035190 -0.017194 0.004420 0.420198 -0.042218 4.796893 7 H 0.005044 0.000019 -0.000134 -0.042320 -0.003491 0.366073 8 C -0.025384 0.004775 0.000339 -0.035188 0.005013 0.657450 9 H 0.004687 0.005606 -0.000097 -0.017019 0.000011 -0.031868 10 H 0.000333 -0.000093 -0.000004 0.004404 -0.000132 -0.026367 7 8 9 10 1 C 0.005044 -0.025384 0.004687 0.000333 2 H 0.000019 0.004775 0.005606 -0.000093 3 H -0.000134 0.000339 -0.000097 -0.000004 4 C -0.042320 -0.035188 -0.017019 0.004404 5 H -0.003491 0.005013 0.000011 -0.000132 6 C 0.366073 0.657450 -0.031868 -0.026367 7 H 0.596869 -0.054386 0.006141 -0.006916 8 C -0.054386 5.041559 0.364959 0.368658 9 H 0.006141 0.364959 0.565152 -0.039857 10 H -0.006916 0.368658 -0.039857 0.556057 Mulliken atomic charges: 1 1 C -0.327598 2 H 0.142580 3 H 0.143850 4 C -0.091716 5 H 0.133576 6 C -0.092197 7 H 0.133099 8 C -0.327796 9 H 0.142284 10 H 0.143918 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041168 4 C 0.041860 6 C 0.040902 8 C -0.041594 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 297.7016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1109 Y= 0.0849 Z= 0.0000 Tot= 0.1397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5260 YY= -22.6265 ZZ= -27.9580 XY= -0.2208 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8442 YY= 1.7437 ZZ= -3.5878 XY= -0.2208 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1432 YYY= 1.0472 ZZZ= 0.0000 XYY= -0.1799 XXY= 0.0142 XXZ= 0.0000 XZZ= -0.1322 YZZ= 0.1020 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.0269 YYYY= -191.6672 ZZZZ= -29.0779 XXXY= -35.3665 XXXZ= 0.0000 YYYX= -33.4907 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.3610 XXZZ= -36.3928 YYZZ= -42.6542 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.0639 N-N= 1.047662801213D+02 E-N=-5.699680243808D+02 KE= 1.543704190733D+02 Symmetry A' KE= 1.501569459059D+02 Symmetry A" KE= 4.213473167363D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.195602 15.880060 2 O -10.195325 15.884389 3 O -10.178972 15.879112 4 O -10.178821 15.879084 5 O -0.793367 1.481118 6 O -0.719771 1.576122 7 O -0.612592 1.321126 8 O -0.531631 1.314610 9 O -0.493885 0.955417 10 O -0.431821 1.215539 11 O -0.412905 1.192173 12 O -0.367581 1.248086 13 O -0.349496 1.251637 14 O -0.309594 0.971619 15 O -0.224330 1.135118 16 V -0.028371 1.196540 17 V 0.082251 1.438622 18 V 0.114806 0.900635 19 V 0.116372 1.038871 20 V 0.159763 0.958324 21 V 0.181191 1.398531 22 V 0.211218 0.991395 23 V 0.224873 1.277725 24 V 0.292069 1.228683 25 V 0.331300 1.419103 26 V 0.432546 1.432655 27 V 0.468875 1.468330 28 V 0.530258 2.012615 29 V 0.560156 1.665988 30 V 0.573791 2.101904 31 V 0.602245 2.059618 32 V 0.618285 1.552158 33 V 0.635636 2.233508 34 V 0.671382 2.425638 35 V 0.679109 2.302111 36 V 0.685091 2.219762 37 V 0.851777 2.672118 38 V 0.855671 2.689628 39 V 0.894267 2.842844 40 V 0.916479 2.682653 41 V 0.923976 2.463930 42 V 0.971834 2.690766 43 V 1.008908 2.610176 44 V 1.064475 2.263133 45 V 1.070014 2.143094 46 V 1.167969 2.252215 47 V 1.254474 2.373251 48 V 1.356200 2.492350 49 V 1.455370 2.590096 50 V 1.475052 2.493636 51 V 1.504878 2.693848 52 V 1.650911 2.771061 53 V 1.743889 2.886122 54 V 1.748813 3.105023 55 V 1.896982 3.225605 56 V 1.969534 3.322444 57 V 2.016217 3.432680 58 V 2.134958 3.498013 59 V 2.153321 3.333082 60 V 2.215101 3.602247 61 V 2.242538 3.581617 62 V 2.290655 3.505747 63 V 2.468756 3.710910 64 V 2.510801 4.078067 65 V 2.562153 3.997538 66 V 2.629597 4.546900 67 V 2.832006 4.687367 68 V 2.962044 4.643131 69 V 4.057750 10.071591 70 V 4.150636 10.131699 71 V 4.203904 9.982471 72 V 4.445517 10.120146 Total kinetic energy from orbitals= 1.543704190733D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007730272 0.000000000 0.035321020 2 1 -0.002486516 0.000000000 -0.010957400 3 1 -0.011187357 0.000000000 -0.004064698 4 6 0.032017382 0.000000000 -0.032534090 5 1 -0.003199391 0.000000000 0.011808052 6 6 -0.030970802 0.000000000 -0.031547676 7 1 0.003002080 0.000000000 0.012065372 8 6 -0.008630733 0.000000000 0.034886737 9 1 0.002568021 0.000000000 -0.011037365 10 1 0.011157045 0.000000000 -0.003939951 ------------------------------------------------------------------- Cartesian Forces: Max 0.035321020 RMS 0.015787686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032935296 RMS 0.012378774 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01463 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.89712581D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18242749 RMS(Int)= 0.00982910 Iteration 2 RMS(Cart)= 0.01587224 RMS(Int)= 0.00007872 Iteration 3 RMS(Cart)= 0.00016915 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.92D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00826 0.00000 0.02112 0.02112 2.04312 R2 2.02201 0.01119 0.00000 0.02859 0.02859 2.05060 R3 2.56096 -0.01463 0.00000 -0.02621 -0.02621 2.53474 R4 2.02201 0.01183 0.00000 0.03024 0.03024 2.05225 R5 2.91018 -0.02287 0.00000 -0.07521 -0.07521 2.83497 R6 2.02201 0.01196 0.00000 0.03056 0.03056 2.05257 R7 2.56096 -0.01464 0.00000 -0.02623 -0.02623 2.53473 R8 2.02201 0.00833 0.00000 0.02130 0.02130 2.04331 R9 2.02201 0.01113 0.00000 0.02846 0.02846 2.05046 A1 2.09241 -0.00787 0.00000 -0.04400 -0.04400 2.04842 A2 2.09836 0.00752 0.00000 0.04204 0.04204 2.14039 A3 2.09241 0.00035 0.00000 0.00196 0.00196 2.09437 A4 2.09836 -0.01333 0.00000 -0.05136 -0.05136 2.04700 A5 2.09241 0.03294 0.00000 0.13782 0.13782 2.23024 A6 2.09241 -0.01961 0.00000 -0.08647 -0.08647 2.00595 A7 2.09241 -0.01939 0.00000 -0.08599 -0.08599 2.00643 A8 2.09836 0.03189 0.00000 0.13344 0.13344 2.23179 A9 2.09241 -0.01249 0.00000 -0.04745 -0.04745 2.04497 A10 2.09836 0.00765 0.00000 0.04275 0.04275 2.14111 A11 2.09241 0.00022 0.00000 0.00124 0.00124 2.09365 A12 2.09241 -0.00787 0.00000 -0.04399 -0.04399 2.04842 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.032935 0.000450 NO RMS Force 0.012379 0.000300 NO Maximum Displacement 0.555234 0.001800 NO RMS Displacement 0.191746 0.001200 NO Predicted change in Energy=-1.020119D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591727 -0.350997 -1.152489 2 1 0 -2.228186 -0.350997 -2.170712 3 1 0 -3.667028 -0.350997 -1.006770 4 6 0 -1.771170 -0.350997 -0.091430 5 1 0 -2.230123 -0.350997 0.892827 6 6 0 -0.270967 -0.350997 -0.089677 7 1 0 0.186225 -0.350997 0.895586 8 6 0 0.553712 -0.350997 -1.147528 9 1 0 0.194834 -0.350997 -2.167506 10 1 0 1.628258 -0.350997 -0.996860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081175 0.000000 3 H 1.085130 1.850683 0.000000 4 C 1.341328 2.128915 2.105261 0.000000 5 H 2.077035 3.063539 2.381840 1.086002 0.000000 6 C 2.552547 2.856818 3.517710 1.500203 2.191713 7 H 3.451323 3.902764 4.297269 2.192167 2.416350 8 C 3.145442 2.964095 4.223086 2.553510 3.451490 9 H 2.965667 2.423022 4.032528 2.859241 3.904619 10 H 4.222854 4.031140 5.295295 3.517942 4.296280 6 7 8 9 10 6 C 0.000000 7 H 1.086171 0.000000 8 C 1.341322 2.075900 0.000000 9 H 2.129400 3.063104 1.081271 0.000000 10 H 2.104766 2.379246 1.085058 1.850707 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 -0.535008 -1.561703 0.000000 2 1 0 0.498614 -1.878823 0.000000 3 1 0 -1.294531 -2.336707 0.000000 4 6 0 -0.895250 -0.269656 0.000000 5 1 0 -1.958667 -0.049331 0.000000 6 6 0 0.000000 0.934146 0.000000 7 1 0 -0.516653 1.889571 0.000000 8 6 0 1.341010 0.963047 0.000000 9 1 0 1.944257 0.065695 0.000000 10 1 0 1.862462 1.914593 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7757379 5.4402081 4.3527624 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.8019850095 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 56 16 NBsUse= 72 1.00D-06 NBFU= 56 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. 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=4464870. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985225228 A.U. after 12 cycles Convg = 0.5486D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002801925 0.000000000 0.006708917 2 1 0.000664116 0.000000000 -0.004131415 3 1 -0.000725418 0.000000000 -0.001765150 4 6 0.014844431 0.000000000 -0.003638717 5 1 0.000613984 0.000000000 0.002801064 6 6 -0.014564909 0.000000000 -0.003396008 7 1 -0.000787200 0.000000000 0.002778424 8 6 -0.002949968 0.000000000 0.006464951 9 1 -0.000684125 0.000000000 -0.004027143 10 1 0.000787164 0.000000000 -0.001794923 ------------------------------------------------------------------- Cartesian Forces: Max 0.014844431 RMS 0.004541902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018199006 RMS 0.003679232 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.80D-03 DEPred=-1.02D-02 R= 8.63D-01 SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2397D-01 Trust test= 8.63D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01482 0.01484 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15172 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16144 0.21934 0.22078 Eigenvalues --- 0.31254 0.36488 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37884 0.53515 0.53930 RFO step: Lambda=-1.77611725D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.06417. Iteration 1 RMS(Cart)= 0.02590585 RMS(Int)= 0.00007752 Iteration 2 RMS(Cart)= 0.00007811 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.21D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04312 0.00412 0.00136 0.01258 0.01393 2.05706 R2 2.05060 0.00048 0.00183 0.00253 0.00436 2.05496 R3 2.53474 -0.00231 -0.00168 -0.00552 -0.00720 2.52754 R4 2.05225 0.00228 0.00194 0.00771 0.00965 2.06189 R5 2.83497 -0.01820 -0.00483 -0.07077 -0.07560 2.75937 R6 2.05257 0.00219 0.00196 0.00747 0.00944 2.06200 R7 2.53473 -0.00227 -0.00168 -0.00544 -0.00712 2.52761 R8 2.04331 0.00402 0.00137 0.01230 0.01367 2.05697 R9 2.05046 0.00053 0.00183 0.00267 0.00450 2.05496 A1 2.04842 -0.00179 -0.00282 -0.01418 -0.01700 2.03142 A2 2.14039 -0.00023 0.00270 0.00079 0.00349 2.14388 A3 2.09437 0.00202 0.00013 0.01339 0.01351 2.10789 A4 2.04700 0.00336 -0.00330 0.01694 0.01364 2.06064 A5 2.23024 -0.00317 0.00884 -0.00855 0.00030 2.23053 A6 2.00595 -0.00019 -0.00555 -0.00839 -0.01394 1.99201 A7 2.00643 -0.00023 -0.00552 -0.00885 -0.01437 1.99206 A8 2.23179 -0.00342 0.00856 -0.00995 -0.00139 2.23041 A9 2.04497 0.00365 -0.00304 0.01880 0.01575 2.06072 A10 2.14111 -0.00034 0.00274 0.00015 0.00289 2.14400 A11 2.09365 0.00209 0.00008 0.01383 0.01391 2.10756 A12 2.04842 -0.00176 -0.00282 -0.01398 -0.01680 2.03162 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.018199 0.000450 NO RMS Force 0.003679 0.000300 NO Maximum Displacement 0.060902 0.001800 NO RMS Displacement 0.025945 0.001200 NO Predicted change in Energy=-8.772584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.568717 -0.350997 -1.149146 2 1 0 -2.206054 -0.350997 -2.175505 3 1 0 -3.648209 -0.350997 -1.017924 4 6 0 -1.750717 -0.350997 -0.090925 5 1 0 -2.198510 -0.350997 0.904061 6 6 0 -0.290521 -0.350997 -0.088474 7 1 0 0.153997 -0.350997 0.908041 8 6 0 0.530915 -0.350997 -1.144074 9 1 0 0.171710 -0.350997 -2.171600 10 1 0 1.609935 -0.350997 -1.009014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088547 0.000000 3 H 1.087439 1.849271 0.000000 4 C 1.337519 2.133730 2.111824 0.000000 5 H 2.086316 3.079575 2.407416 1.091108 0.000000 6 C 2.513006 2.832836 3.483955 1.460197 2.150708 7 H 3.412505 3.883052 4.262172 2.150784 2.352510 8 C 3.099636 2.924867 4.181027 2.512960 3.412421 9 H 2.924953 2.377767 3.990332 2.832831 3.882992 10 H 4.181001 3.990297 5.258151 3.483801 4.261937 6 7 8 9 10 6 C 0.000000 7 H 1.091164 0.000000 8 C 1.337553 2.086443 0.000000 9 H 2.133793 3.079692 1.088503 0.000000 10 H 2.111665 2.407251 1.087440 1.849351 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 1.337475 0.929053 0.000000 2 1 0 1.935102 0.019231 0.000000 3 1 0 1.886264 1.867858 0.000000 4 6 0 0.000000 0.918221 0.000000 5 1 0 -0.521135 1.876831 0.000000 6 6 0 -0.885592 -0.242772 0.000000 7 1 0 -1.947929 0.006386 0.000000 8 6 0 -0.542313 -1.535524 0.000000 9 1 0 0.493085 -1.871367 0.000000 10 1 0 -1.302806 -2.312811 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7224848 5.6147245 4.4615296 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6168559626 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 56 16 NBsUse= 72 1.00D-06 NBFU= 56 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. 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=4464870. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985806390 A.U. after 13 cycles Convg = 0.3874D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003247333 0.000000000 -0.002346990 2 1 -0.000019816 0.000000000 0.000951786 3 1 0.000939652 0.000000000 -0.000720215 4 6 -0.004327686 0.000000000 0.003343555 5 1 -0.000917683 0.000000000 -0.001241990 6 6 0.004304536 0.000000000 0.003297807 7 1 0.000903342 0.000000000 -0.001268171 8 6 0.003257131 0.000000000 -0.002163176 9 1 0.000043857 0.000000000 0.000897493 10 1 -0.000936000 0.000000000 -0.000750099 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327686 RMS 0.001825903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007572879 RMS 0.001707766 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.81D-04 DEPred=-8.77D-04 R= 6.62D-01 SS= 1.41D+00 RLast= 9.07D-02 DXNew= 8.4853D-01 2.7208D-01 Trust test= 6.62D-01 RLast= 9.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01500 0.01500 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14674 0.16000 0.16000 Eigenvalues --- 0.16000 0.16131 0.16513 0.21998 0.25532 Eigenvalues --- 0.35399 0.36364 0.37230 0.37230 0.37230 Eigenvalues --- 0.37302 0.37830 0.53930 0.55601 RFO step: Lambda=-8.12652194D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.26545. Iteration 1 RMS(Cart)= 0.01057846 RMS(Int)= 0.00004563 Iteration 2 RMS(Cart)= 0.00005386 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.84D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05706 -0.00091 -0.00370 0.00140 -0.00230 2.05476 R2 2.05496 -0.00102 -0.00116 -0.00128 -0.00244 2.05252 R3 2.52754 0.00309 0.00191 0.00267 0.00458 2.53212 R4 2.06189 -0.00075 -0.00256 0.00049 -0.00207 2.05983 R5 2.75937 0.00757 0.02007 0.00073 0.02079 2.78017 R6 2.06200 -0.00079 -0.00250 0.00036 -0.00214 2.05986 R7 2.52761 0.00305 0.00189 0.00264 0.00454 2.53214 R8 2.05697 -0.00086 -0.00363 0.00143 -0.00219 2.05478 R9 2.05496 -0.00102 -0.00119 -0.00126 -0.00245 2.05251 A1 2.03142 -0.00020 0.00451 -0.00472 -0.00021 2.03121 A2 2.14388 -0.00081 -0.00093 -0.00330 -0.00423 2.13965 A3 2.10789 0.00101 -0.00359 0.00803 0.00444 2.11232 A4 2.06064 -0.00079 -0.00362 0.00033 -0.00329 2.05735 A5 2.23053 -0.00118 -0.00008 -0.00591 -0.00598 2.22455 A6 1.99201 0.00197 0.00370 0.00558 0.00928 2.00129 A7 1.99206 0.00195 0.00381 0.00541 0.00922 2.00128 A8 2.23041 -0.00113 0.00037 -0.00610 -0.00573 2.22468 A9 2.06072 -0.00083 -0.00418 0.00069 -0.00349 2.05723 A10 2.14400 -0.00079 -0.00077 -0.00339 -0.00416 2.13984 A11 2.10756 0.00105 -0.00369 0.00831 0.00462 2.11218 A12 2.03162 -0.00026 0.00446 -0.00492 -0.00046 2.03116 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007573 0.000450 NO RMS Force 0.001708 0.000300 NO Maximum Displacement 0.026949 0.001800 NO RMS Displacement 0.010568 0.001200 NO Predicted change in Energy=-1.402593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569480 -0.350997 -1.149490 2 1 0 -2.196840 -0.350997 -2.170973 3 1 0 -3.648990 -0.350997 -1.029597 4 6 0 -1.756288 -0.350997 -0.084519 5 1 0 -2.212770 -0.350997 0.905305 6 6 0 -0.285089 -0.350997 -0.082146 7 1 0 0.168192 -0.350997 0.909169 8 6 0 0.531680 -0.350997 -1.144391 9 1 0 0.162658 -0.350997 -2.167198 10 1 0 1.610757 -0.350997 -1.020719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087331 0.000000 3 H 1.086147 1.847019 0.000000 4 C 1.339942 2.132457 2.115536 0.000000 5 H 2.085527 3.076319 2.409683 1.090013 0.000000 6 C 2.521442 2.831606 3.494781 1.471201 2.165875 7 H 3.425336 3.883381 4.281319 2.165881 2.380966 8 C 3.101164 2.915251 4.182245 2.521532 3.425384 9 H 2.915529 2.359500 3.977788 2.831943 3.883675 10 H 4.182220 3.977547 5.259755 3.494777 4.281230 6 7 8 9 10 6 C 0.000000 7 H 1.090031 0.000000 8 C 1.339953 2.085481 0.000000 9 H 2.132585 3.076372 1.087342 0.000000 10 H 2.115456 2.409453 1.086141 1.846999 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 -0.541158 -1.537464 0.000000 2 1 0 0.496447 -1.862526 0.000000 3 1 0 -1.292576 -2.321738 0.000000 4 6 0 -0.892439 -0.244388 0.000000 5 1 0 -1.955872 -0.005144 0.000000 6 6 0 0.000000 0.925221 0.000000 7 1 0 -0.511583 1.887744 0.000000 8 6 0 1.339950 0.928028 0.000000 9 1 0 1.927759 0.013264 0.000000 10 1 0 1.897711 1.860018 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5621679 5.5971162 4.4436355 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4043432064 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 56 16 NBsUse= 72 1.00D-06 NBFU= 56 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. 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=4464870. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985950682 A.U. after 13 cycles Convg = 0.3824D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070460 0.000000000 0.000192323 2 1 0.000014283 0.000000000 0.000038388 3 1 0.000179247 0.000000000 -0.000202215 4 6 0.000008841 0.000000000 0.000249093 5 1 -0.000096866 0.000000000 -0.000267822 6 6 0.000020897 0.000000000 0.000279155 7 1 0.000091646 0.000000000 -0.000284451 8 6 0.000078668 0.000000000 0.000122207 9 1 -0.000057209 0.000000000 0.000083164 10 1 -0.000169047 0.000000000 -0.000209842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284451 RMS 0.000133102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000656013 RMS 0.000236116 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.44D-04 DEPred=-1.40D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 2.91D-02 DXNew= 8.4853D-01 8.7158D-02 Trust test= 1.03D+00 RLast= 2.91D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01493 0.01493 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14084 0.15923 0.16000 Eigenvalues --- 0.16000 0.16020 0.16163 0.21998 0.23213 Eigenvalues --- 0.36302 0.36811 0.37213 0.37230 0.37230 Eigenvalues --- 0.37234 0.39057 0.53930 0.57773 RFO step: Lambda=-7.32992857D-06 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.08777. Iteration 1 RMS(Cart)= 0.00489518 RMS(Int)= 0.00000842 Iteration 2 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.06D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05476 -0.00003 -0.00020 0.00010 -0.00010 2.05466 R2 2.05252 -0.00020 -0.00021 -0.00038 -0.00059 2.05193 R3 2.53212 -0.00009 0.00040 -0.00048 -0.00008 2.53204 R4 2.05983 -0.00020 -0.00018 -0.00040 -0.00058 2.05924 R5 2.78017 -0.00004 0.00183 -0.00137 0.00045 2.78062 R6 2.05986 -0.00022 -0.00019 -0.00044 -0.00063 2.05923 R7 2.53214 -0.00010 0.00040 -0.00050 -0.00011 2.53204 R8 2.05478 -0.00006 -0.00019 -0.00002 -0.00021 2.05457 R9 2.05251 -0.00019 -0.00022 -0.00034 -0.00055 2.05196 A1 2.03121 -0.00011 -0.00002 -0.00103 -0.00105 2.03016 A2 2.13965 -0.00017 -0.00037 -0.00077 -0.00114 2.13851 A3 2.11232 0.00028 0.00039 0.00180 0.00219 2.11451 A4 2.05735 0.00009 -0.00029 -0.00003 -0.00032 2.05703 A5 2.22455 -0.00061 -0.00053 -0.00214 -0.00267 2.22188 A6 2.00129 0.00052 0.00081 0.00217 0.00299 2.00428 A7 2.00128 0.00053 0.00081 0.00219 0.00300 2.00427 A8 2.22468 -0.00066 -0.00050 -0.00239 -0.00289 2.22178 A9 2.05723 0.00013 -0.00031 0.00020 -0.00010 2.05713 A10 2.13984 -0.00023 -0.00037 -0.00117 -0.00154 2.13831 A11 2.11218 0.00030 0.00041 0.00191 0.00231 2.11449 A12 2.03116 -0.00007 -0.00004 -0.00073 -0.00077 2.03039 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.013665 0.001800 NO RMS Displacement 0.004897 0.001200 NO Predicted change in Energy=-4.534082D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566567 -0.350997 -1.149316 2 1 0 -2.189973 -0.350997 -2.169293 3 1 0 -3.646344 -0.350997 -1.034789 4 6 0 -1.756334 -0.350997 -0.082147 5 1 0 -2.215725 -0.350997 0.905991 6 6 0 -0.284895 -0.350997 -0.079649 7 1 0 0.171132 -0.350997 0.910040 8 6 0 0.528852 -0.350997 -1.144140 9 1 0 0.155426 -0.350997 -2.165228 10 1 0 1.608257 -0.350997 -1.026027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087279 0.000000 3 H 1.085834 1.846108 0.000000 4 C 1.339899 2.131718 2.116522 0.000000 5 H 2.085037 3.075392 2.411078 1.089705 0.000000 6 C 2.519963 2.827709 3.494515 1.471441 2.167854 7 H 3.425777 3.880350 4.284330 2.167847 2.386860 8 C 3.095423 2.905675 4.176628 2.519901 3.425746 9 H 2.905396 2.345403 3.966277 2.827375 3.880044 10 H 4.176644 3.966562 5.254609 3.494478 4.284336 6 7 8 9 10 6 C 0.000000 7 H 1.089700 0.000000 8 C 1.339897 2.085094 0.000000 9 H 2.131554 3.075308 1.087229 0.000000 10 H 2.116520 2.411158 1.085848 1.846211 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 1.339896 0.923657 0.000000 2 1 0 1.922750 0.005802 0.000000 3 1 0 1.903428 1.851809 0.000000 4 6 0 0.000000 0.926266 0.000000 5 1 0 -0.507337 1.890666 0.000000 6 6 0 -0.894043 -0.242419 0.000000 7 1 0 -1.957584 -0.005089 0.000000 8 6 0 -0.540811 -1.534917 0.000000 9 1 0 0.497624 -1.856973 0.000000 10 1 0 -1.289131 -2.321736 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5063731 5.6130145 4.4512651 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4400549566 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 56 16 NBsUse= 72 1.00D-06 NBFU= 56 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (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=4464870. SCF Done: E(RB3LYP) = -155.985956009 A.U. after 12 cycles Convg = 0.5072D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059315 0.000000000 -0.000063415 2 1 0.000020972 0.000000000 0.000011693 3 1 -0.000010519 0.000000000 -0.000002684 4 6 0.000004218 0.000000000 0.000063448 5 1 0.000018614 0.000000000 -0.000021484 6 6 -0.000031849 0.000000000 0.000039682 7 1 -0.000015219 0.000000000 -0.000013626 8 6 -0.000063806 0.000000000 0.000058828 9 1 0.000022174 0.000000000 -0.000056988 10 1 -0.000003900 0.000000000 -0.000015453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063806 RMS 0.000030341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000126636 RMS 0.000040157 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.33D-06 DEPred=-4.53D-06 R= 1.17D+00 SS= 1.41D+00 RLast= 7.12D-03 DXNew= 8.4853D-01 2.1350D-02 Trust test= 1.17D+00 RLast= 7.12D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01491 0.01491 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13525 0.15756 0.16000 Eigenvalues --- 0.16000 0.16131 0.16518 0.20999 0.22105 Eigenvalues --- 0.36625 0.36820 0.37184 0.37230 0.37231 Eigenvalues --- 0.37427 0.38206 0.53930 0.57984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.05428155D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10054 -0.10054 Iteration 1 RMS(Cart)= 0.00073066 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.71D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05466 -0.00001 -0.00001 -0.00003 -0.00004 2.05462 R2 2.05193 0.00001 -0.00006 0.00009 0.00003 2.05195 R3 2.53204 -0.00001 -0.00001 0.00002 0.00001 2.53205 R4 2.05924 -0.00003 -0.00006 -0.00002 -0.00008 2.05916 R5 2.78062 -0.00009 0.00005 -0.00020 -0.00015 2.78047 R6 2.05923 -0.00002 -0.00006 0.00000 -0.00007 2.05917 R7 2.53204 -0.00001 -0.00001 0.00003 0.00002 2.53206 R8 2.05457 0.00005 -0.00002 0.00016 0.00014 2.05471 R9 2.05196 -0.00001 -0.00006 0.00002 -0.00003 2.05192 A1 2.03016 0.00002 -0.00011 0.00016 0.00005 2.03021 A2 2.13851 -0.00002 -0.00011 -0.00006 -0.00018 2.13834 A3 2.11451 0.00001 0.00022 -0.00010 0.00012 2.11464 A4 2.05703 0.00008 -0.00003 0.00034 0.00031 2.05734 A5 2.22188 -0.00013 -0.00027 -0.00031 -0.00058 2.22130 A6 2.00428 0.00005 0.00030 -0.00003 0.00027 2.00455 A7 2.00427 0.00004 0.00030 -0.00002 0.00028 2.00455 A8 2.22178 -0.00009 -0.00029 -0.00011 -0.00040 2.22138 A9 2.05713 0.00005 -0.00001 0.00013 0.00012 2.05725 A10 2.13831 0.00003 -0.00015 0.00036 0.00021 2.13852 A11 2.11449 0.00001 0.00023 -0.00009 0.00015 2.11463 A12 2.03039 -0.00004 -0.00008 -0.00028 -0.00036 2.03004 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002319 0.001800 NO RMS Displacement 0.000731 0.001200 YES Predicted change in Energy=-1.095692D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566046 -0.350997 -1.149325 2 1 0 -2.188746 -0.350997 -2.169018 3 1 0 -3.645911 -0.350997 -1.035495 4 6 0 -1.756367 -0.350997 -0.081727 5 1 0 -2.215950 -0.350997 0.906275 6 6 0 -0.285009 -0.350997 -0.079312 7 1 0 0.171334 -0.350997 0.910193 8 6 0 0.528256 -0.350997 -1.144182 9 1 0 0.154553 -0.350997 -2.165248 10 1 0 1.607715 -0.350997 -1.026721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087258 0.000000 3 H 1.085848 1.846132 0.000000 4 C 1.339905 2.131604 2.116612 0.000000 5 H 2.085199 3.075413 2.411484 1.089662 0.000000 6 C 2.519534 2.826850 3.494273 1.471360 2.167929 7 H 3.425618 3.879628 4.284513 2.167934 2.387287 8 C 3.094307 2.903858 4.175582 2.519587 3.425645 9 H 2.904094 2.343302 3.964829 2.827133 3.879889 10 H 4.175561 3.964588 5.253633 3.494291 4.284494 6 7 8 9 10 6 C 0.000000 7 H 1.089665 0.000000 8 C 1.339906 2.085150 0.000000 9 H 2.131747 3.075487 1.087304 0.000000 10 H 2.116599 2.411395 1.085831 1.846056 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 -0.540743 -1.534425 0.000000 2 1 0 0.497785 -1.856280 0.000000 3 1 0 -1.288761 -2.321530 0.000000 4 6 0 -0.894281 -0.242003 0.000000 5 1 0 -1.957792 -0.004710 0.000000 6 6 0 0.000000 0.926398 0.000000 7 1 0 -0.506818 1.891025 0.000000 8 6 0 1.339902 0.922791 0.000000 9 1 0 1.922086 0.004482 0.000000 10 1 0 1.904236 1.850451 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4951074 5.6162582 4.4528216 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4471349280 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 56 16 NBsUse= 72 1.00D-06 NBFU= 56 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (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=4464870. SCF Done: E(RB3LYP) = -155.985956169 A.U. after 12 cycles Convg = 0.4552D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022249 0.000000000 0.000057691 2 1 -0.000022264 0.000000000 -0.000031582 3 1 0.000002411 0.000000000 -0.000000499 4 6 -0.000000984 0.000000000 -0.000014507 5 1 0.000003308 0.000000000 0.000002815 6 6 0.000025072 0.000000000 0.000005553 7 1 -0.000005511 0.000000000 -0.000003840 8 6 -0.000020859 0.000000000 -0.000057203 9 1 -0.000016928 0.000000000 0.000033422 10 1 0.000013507 0.000000000 0.000008149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057691 RMS 0.000019678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031903 RMS 0.000014085 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 DE= -1.60D-07 DEPred=-1.10D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.03D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01491 0.01491 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13737 0.15998 0.16000 Eigenvalues --- 0.16023 0.16112 0.16252 0.21130 0.22063 Eigenvalues --- 0.36630 0.36973 0.37230 0.37230 0.37263 Eigenvalues --- 0.37302 0.38031 0.53930 0.58360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.37189988D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73551 0.29112 -0.02662 Iteration 1 RMS(Cart)= 0.00008000 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.76D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05462 0.00003 0.00001 0.00005 0.00005 2.05467 R2 2.05195 0.00000 -0.00002 0.00001 -0.00001 2.05195 R3 2.53205 -0.00001 -0.00001 -0.00001 -0.00001 2.53204 R4 2.05916 0.00000 0.00001 -0.00001 0.00000 2.05916 R5 2.78047 0.00000 0.00005 -0.00005 0.00000 2.78046 R6 2.05917 0.00000 0.00000 -0.00001 -0.00001 2.05916 R7 2.53206 -0.00001 -0.00001 -0.00001 -0.00001 2.53204 R8 2.05471 -0.00003 -0.00004 -0.00002 -0.00006 2.05464 R9 2.05192 0.00002 -0.00001 0.00004 0.00003 2.05196 A1 2.03021 -0.00003 -0.00004 -0.00008 -0.00012 2.03009 A2 2.13834 0.00003 0.00002 0.00013 0.00015 2.13849 A3 2.11464 -0.00001 0.00003 -0.00006 -0.00003 2.11461 A4 2.05734 -0.00001 -0.00009 0.00005 -0.00004 2.05730 A5 2.22130 0.00001 0.00008 -0.00003 0.00005 2.22135 A6 2.00455 0.00000 0.00001 -0.00002 -0.00001 2.00453 A7 2.00455 0.00000 0.00001 -0.00003 -0.00002 2.00453 A8 2.22138 -0.00002 0.00003 -0.00009 -0.00006 2.22132 A9 2.05725 0.00002 -0.00004 0.00012 0.00008 2.05733 A10 2.13852 -0.00002 -0.00010 0.00000 -0.00010 2.13842 A11 2.11463 -0.00001 0.00002 -0.00005 -0.00003 2.11460 A12 2.03004 0.00003 0.00007 0.00005 0.00013 2.03016 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000242 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.404669D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3399 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4714 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3399 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0873 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3225 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5178 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1597 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8767 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.2711 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.8521 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.8524 -DE/DX = 0.0 ! ! A8 A(4,6,8) 127.2758 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.8718 -DE/DX = 0.0 ! ! A10 A(6,8,9) 122.5279 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.1596 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.3125 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566046 -0.350997 -1.149325 2 1 0 -2.188746 -0.350997 -2.169018 3 1 0 -3.645911 -0.350997 -1.035495 4 6 0 -1.756367 -0.350997 -0.081727 5 1 0 -2.215950 -0.350997 0.906275 6 6 0 -0.285009 -0.350997 -0.079312 7 1 0 0.171334 -0.350997 0.910193 8 6 0 0.528256 -0.350997 -1.144182 9 1 0 0.154553 -0.350997 -2.165248 10 1 0 1.607715 -0.350997 -1.026721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087258 0.000000 3 H 1.085848 1.846132 0.000000 4 C 1.339905 2.131604 2.116612 0.000000 5 H 2.085199 3.075413 2.411484 1.089662 0.000000 6 C 2.519534 2.826850 3.494273 1.471360 2.167929 7 H 3.425618 3.879628 4.284513 2.167934 2.387287 8 C 3.094307 2.903858 4.175582 2.519587 3.425645 9 H 2.904094 2.343302 3.964829 2.827133 3.879889 10 H 4.175561 3.964588 5.253633 3.494291 4.284494 6 7 8 9 10 6 C 0.000000 7 H 1.089665 0.000000 8 C 1.339906 2.085150 0.000000 9 H 2.131747 3.075487 1.087304 0.000000 10 H 2.116599 2.411395 1.085831 1.846056 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 -0.540743 -1.534425 0.000000 2 1 0 0.497785 -1.856280 0.000000 3 1 0 -1.288761 -2.321530 0.000000 4 6 0 -0.894281 -0.242003 0.000000 5 1 0 -1.957792 -0.004710 0.000000 6 6 0 0.000000 0.926398 0.000000 7 1 0 -0.506818 1.891025 0.000000 8 6 0 1.339902 0.922791 0.000000 9 1 0 1.922086 0.004482 0.000000 10 1 0 1.904236 1.850451 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4951074 5.6162582 4.4528216 ********************************************************************** 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") (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 -- -10.19201 -10.19170 -10.18283 -10.18282 -0.79824 Alpha occ. eigenvalues -- -0.72473 -0.61823 -0.52662 -0.48755 -0.43656 Alpha occ. eigenvalues -- -0.41617 -0.35978 -0.34785 -0.31708 -0.22734 Alpha virt. eigenvalues -- -0.03015 0.09643 0.10081 0.11473 0.15315 Alpha virt. eigenvalues -- 0.19205 0.20161 0.21005 0.30622 0.34057 Alpha virt. eigenvalues -- 0.43250 0.46726 0.52743 0.53216 0.58678 Alpha virt. eigenvalues -- 0.59540 0.62694 0.64102 0.67720 0.68959 Alpha virt. eigenvalues -- 0.69327 0.83374 0.86037 0.88105 0.89351 Alpha virt. eigenvalues -- 0.93012 0.95614 0.98676 1.05505 1.07754 Alpha virt. eigenvalues -- 1.18335 1.23857 1.34035 1.45809 1.48270 Alpha virt. eigenvalues -- 1.52122 1.65585 1.75243 1.77708 1.87981 Alpha virt. eigenvalues -- 1.96076 2.00786 2.10509 2.16313 2.21989 Alpha virt. eigenvalues -- 2.25184 2.27871 2.54170 2.55006 2.55366 Alpha virt. eigenvalues -- 2.62108 2.86558 3.07923 4.06615 4.14857 Alpha virt. eigenvalues -- 4.20072 4.48270 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19201 -10.19170 -10.18283 -10.18282 -0.79824 1 1 C 1S 0.03179 -0.03287 -0.66058 0.73961 -0.09268 2 2S 0.00112 -0.00128 -0.03284 0.03672 0.17706 3 2PX 0.00003 -0.00008 -0.00003 -0.00004 -0.01162 4 2PY -0.00030 0.00021 -0.00004 0.00002 0.07363 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00277 -0.00415 0.00944 -0.00976 0.13109 7 3PX 0.00001 -0.00043 0.00000 0.00033 0.00062 8 3PY 0.00142 -0.00187 0.00090 -0.00070 0.01056 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00044 0.00052 0.00626 -0.00705 -0.00057 11 4YY -0.00045 0.00056 0.00611 -0.00688 0.00647 12 4ZZ -0.00044 0.00037 0.00647 -0.00731 -0.01011 13 4XY 0.00002 -0.00011 0.00005 -0.00008 -0.00158 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00011 0.00014 0.00020 -0.00026 0.04608 17 2S -0.00010 0.00038 -0.00172 0.00150 0.00976 18 3 H 1S -0.00003 0.00003 0.00022 -0.00024 0.04152 19 2S 0.00027 -0.00021 -0.00137 0.00169 0.00797 20 4 C 1S 0.70462 -0.69786 0.03151 -0.03381 -0.13437 21 2S 0.03479 -0.03493 0.00186 -0.00211 0.26109 22 2PX -0.00007 -0.00028 0.00006 -0.00013 0.04812 23 2PY -0.00009 -0.00019 -0.00028 0.00031 -0.00535 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00736 0.01455 -0.00386 0.00363 0.17215 26 3PX 0.00003 0.00318 -0.00056 0.00041 0.00090 27 3PY 0.00095 0.00042 0.00161 -0.00145 0.00795 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00684 0.00638 -0.00011 0.00019 0.00170 30 4YY -0.00676 0.00593 -0.00002 0.00010 0.00526 31 4ZZ -0.00693 0.00658 -0.00023 0.00021 -0.01424 32 4XY -0.00016 -0.00011 0.00003 0.00004 0.00249 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00028 0.00023 0.00002 -0.00003 0.06542 36 2S 0.00139 -0.00087 0.00011 0.00004 0.00963 37 6 C 1S 0.69769 0.70479 -0.03513 -0.03006 -0.13437 38 2S 0.03445 0.03527 -0.00209 -0.00189 0.26108 39 2PX 0.00007 -0.00011 -0.00032 -0.00030 0.01773 40 2PY 0.00010 -0.00032 -0.00001 0.00005 -0.04505 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00722 -0.01462 0.00424 0.00318 0.17215 43 3PX -0.00090 -0.00043 0.00186 0.00131 -0.00743 44 3PY -0.00030 0.00318 -0.00012 -0.00001 -0.00294 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XX -0.00664 -0.00607 0.00005 0.00008 0.00393 47 4YY -0.00684 -0.00637 0.00011 0.00019 0.00303 48 4ZZ -0.00686 -0.00665 0.00026 0.00018 -0.01424 49 4XY -0.00012 0.00022 -0.00005 0.00002 0.00319 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S -0.00028 -0.00024 -0.00002 -0.00003 0.06542 53 2S 0.00138 0.00088 -0.00011 0.00006 0.00963 54 8 C 1S 0.03148 0.03319 0.73957 0.66063 -0.09267 55 2S 0.00111 0.00130 0.03676 0.03279 0.17704 56 2PX 0.00030 0.00023 -0.00004 -0.00002 -0.07410 57 2PY 0.00005 -0.00002 -0.00004 0.00004 -0.00802 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00273 0.00418 -0.01047 -0.00863 0.13107 60 3PX -0.00135 -0.00170 0.00095 0.00066 -0.01003 61 3PY -0.00037 -0.00090 0.00022 -0.00016 -0.00335 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XX -0.00045 -0.00061 -0.00683 -0.00613 0.00668 64 4YY -0.00043 -0.00048 -0.00703 -0.00632 -0.00078 65 4ZZ -0.00044 -0.00038 -0.00725 -0.00654 -0.01011 66 4XY 0.00001 0.00008 0.00000 -0.00002 0.00069 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S -0.00011 -0.00014 -0.00023 -0.00024 0.04607 70 2S -0.00010 -0.00039 0.00188 0.00129 0.00976 71 10 H 1S -0.00003 -0.00003 -0.00025 -0.00021 0.04152 72 2S 0.00027 0.00021 0.00155 0.00153 0.00796 6 7 8 9 10 O O O O O Eigenvalues -- -0.72473 -0.61823 -0.52662 -0.48755 -0.43656 1 1 C 1S 0.12939 -0.10612 0.06179 0.01135 -0.00211 2 2S -0.25063 0.21116 -0.12670 -0.02444 0.00637 3 2PX 0.02983 0.01852 -0.10253 0.19735 -0.16409 4 2PY -0.05678 -0.06824 0.17928 0.11249 0.25279 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.21552 0.18307 -0.11758 -0.02850 -0.02401 7 3PX -0.00211 0.00702 -0.03243 0.07900 -0.06136 8 3PY -0.00407 -0.03066 0.07657 0.04711 0.07741 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00176 0.00741 -0.01037 -0.00189 -0.01418 11 4YY -0.00470 -0.00369 0.00602 0.00055 0.00540 12 4ZZ 0.01324 -0.00999 0.00522 0.00063 0.00020 13 4XY 0.00189 0.00329 -0.00682 -0.00337 -0.00165 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.06907 0.10286 -0.13048 0.07353 -0.14376 17 2S -0.00783 0.04642 -0.06951 0.05256 -0.11712 18 3 H 1S -0.07926 0.09951 -0.08905 -0.12696 -0.04328 19 2S -0.02030 0.04000 -0.04470 -0.07947 -0.03759 20 4 C 1S 0.09019 0.07482 -0.08782 -0.00804 -0.01280 21 2S -0.18083 -0.15295 0.18358 0.01932 0.02483 22 2PX 0.01941 0.02182 -0.12503 0.26011 0.04218 23 2PY 0.12668 -0.18966 -0.03592 0.03080 -0.28984 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.11638 -0.12891 0.15470 0.00955 0.01892 26 3PX 0.03165 0.01533 -0.06450 0.08232 0.01864 27 3PY 0.01205 -0.05482 0.01623 0.00776 -0.09946 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00372 -0.00501 0.00640 -0.00244 -0.00501 30 4YY -0.00203 0.00304 -0.01167 -0.00323 -0.00012 31 4ZZ 0.00815 0.00681 -0.00672 -0.00014 -0.00094 32 4XY 0.00897 -0.00589 -0.00539 0.00308 0.00007 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.05582 -0.08583 0.13636 -0.12538 -0.05175 36 2S -0.00501 -0.03358 0.06585 -0.09332 -0.04539 37 6 C 1S -0.09019 0.07482 0.08782 -0.00802 -0.01280 38 2S 0.18085 -0.15295 -0.18358 0.01928 0.02482 39 2PX 0.11721 0.18877 -0.00205 0.03820 0.29085 40 2PY 0.05183 0.02848 -0.13002 -0.25915 0.03494 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.11639 -0.12891 -0.15469 0.00953 0.01892 43 3PX 0.00337 0.05692 0.03250 0.01403 0.10087 44 3PY 0.03370 -0.00046 -0.05800 -0.08150 0.00796 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XX 0.00556 0.00507 0.00808 -0.00452 -0.00048 47 4YY -0.00725 -0.00703 -0.00281 -0.00115 -0.00465 48 4ZZ -0.00815 0.00681 0.00672 -0.00014 -0.00094 49 4XY -0.00607 -0.00274 0.00992 0.00244 0.00148 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S 0.05583 -0.08582 -0.13633 -0.12541 -0.05179 53 2S 0.00502 -0.03358 -0.06584 -0.09334 -0.04542 54 8 C 1S -0.12940 -0.10612 -0.06179 0.01133 -0.00212 55 2S 0.25064 0.21115 0.12671 -0.02440 0.00639 56 2PX -0.06260 0.07072 0.19988 -0.05696 -0.28692 57 2PY 0.01397 -0.00004 -0.05207 -0.21984 0.09223 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.21552 0.18307 0.11759 -0.02847 -0.02397 60 3PX -0.00337 0.03144 0.08240 -0.02480 -0.09077 61 3PY -0.00309 0.00123 -0.01129 -0.08855 0.03897 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XX 0.00533 -0.00436 -0.00788 0.00185 0.00478 64 4YY 0.00113 0.00809 0.01223 -0.00320 -0.01357 65 4ZZ -0.01324 -0.00999 -0.00522 0.00063 0.00020 66 4XY -0.00077 -0.00039 0.00112 -0.00220 0.00427 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.06906 0.10285 0.13048 0.07354 -0.14372 70 2S 0.00783 0.04641 0.06951 0.05256 -0.11710 71 10 H 1S 0.07927 0.09951 0.08909 -0.12690 -0.04334 72 2S 0.02030 0.04001 0.04471 -0.07944 -0.03764 11 12 13 14 15 O O O O O Eigenvalues -- -0.41617 -0.35978 -0.34785 -0.31708 -0.22734 1 1 C 1S -0.01169 0.01931 -0.00334 0.00000 0.00000 2 2S 0.02347 -0.03921 0.00663 0.00000 0.00000 3 2PX 0.22120 0.22155 0.17392 0.00000 0.00000 4 2PY 0.23179 -0.14438 0.12072 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.22407 -0.33902 6 3S 0.07571 -0.09495 0.01515 0.00000 0.00000 7 3PX 0.08027 0.08536 0.05172 0.00000 0.00000 8 3PY 0.09392 -0.08472 0.06178 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.14674 -0.26071 10 4XX -0.00278 0.01458 0.00739 0.00000 0.00000 11 4YY -0.00194 -0.00733 -0.01009 0.00000 0.00000 12 4ZZ -0.00070 0.00131 -0.00021 0.00000 0.00000 13 4XY -0.01340 -0.01128 -0.02000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00232 0.00403 15 4YZ 0.00000 0.00000 0.00000 0.01228 -0.00928 16 2 H 1S 0.09293 0.15662 0.11654 0.00000 0.00000 17 2S 0.05997 0.15157 0.13833 0.00000 0.00000 18 3 H 1S -0.18919 -0.05846 -0.15507 0.00000 0.00000 19 2S -0.16399 -0.05550 -0.15723 0.00000 0.00000 20 4 C 1S -0.02191 -0.01290 0.01624 0.00000 0.00000 21 2S 0.04990 0.01935 -0.03891 0.00000 0.00000 22 2PX 0.13730 -0.19083 -0.25196 0.00000 0.00000 23 2PY -0.10734 0.17395 -0.17364 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.32308 -0.24339 25 3S 0.04199 0.10663 -0.08353 0.00000 0.00000 26 3PX 0.02756 -0.02952 -0.08992 0.00000 0.00000 27 3PY 0.02648 0.02711 -0.04859 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.20082 -0.17674 29 4XX -0.00945 0.02283 0.01055 0.00000 0.00000 30 4YY 0.00197 -0.01657 -0.00540 0.00000 0.00000 31 4ZZ -0.00062 -0.00215 0.00030 0.00000 0.00000 32 4XY -0.00999 -0.00643 -0.01772 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00839 0.00273 34 4YZ 0.00000 0.00000 0.00000 -0.00031 0.01988 35 5 H 1S -0.07427 0.18183 0.13736 0.00000 0.00000 36 2S -0.08216 0.18918 0.15021 0.00000 0.00000 37 6 C 1S 0.02191 0.01292 0.01623 0.00000 0.00000 38 2S -0.04991 -0.01940 -0.03889 0.00000 0.00000 39 2PX -0.13937 0.21785 0.10161 0.00000 0.00000 40 2PY 0.10458 -0.13847 0.28869 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.32308 0.24341 42 3S -0.04200 -0.10671 -0.08345 0.00000 0.00000 43 3PX 0.01840 0.03391 0.02336 0.00000 0.00000 44 3PY 0.03355 -0.02132 0.09952 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.20080 0.17675 46 4XX -0.00555 0.01108 0.00341 0.00000 0.00000 47 4YY 0.01303 -0.01733 0.00174 0.00000 0.00000 48 4ZZ 0.00062 0.00215 0.00030 0.00000 0.00000 49 4XY 0.00530 0.01701 -0.01996 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00249 0.01848 51 4YZ 0.00000 0.00000 0.00000 -0.00801 0.00783 52 7 H 1S 0.07428 -0.18169 0.13752 0.00000 0.00000 53 2S 0.08218 -0.18902 0.15038 0.00000 0.00000 54 8 C 1S 0.01170 -0.01931 -0.00333 0.00000 0.00000 55 2S -0.02348 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-0.00405 -0.01427 0.00000 0.00000 61 3PY 0.00000 -0.00046 -0.00236 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XX 0.00000 0.00004 -0.00004 -0.00151 0.00036 64 4YY 0.00000 0.00001 0.00031 -0.00171 0.00339 65 4ZZ 0.00000 0.00000 0.00011 -0.00089 -0.01200 66 4XY 0.00000 0.00014 0.00051 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00044 -0.00198 0.03184 70 2S 0.00000 0.00046 0.00511 -0.00117 0.01600 71 10 H 1S 0.00000 -0.00002 -0.00116 -0.00202 0.03269 72 2S 0.00000 -0.00134 -0.00586 -0.00142 0.01884 56 57 58 59 60 56 2PX 0.42279 57 2PY 0.00000 0.41152 58 2PZ 0.00000 0.00000 0.33029 59 3S 0.00000 0.00000 0.00000 0.25509 60 3PX 0.09396 0.00000 0.00000 0.00000 0.06912 61 3PY 0.00000 0.08592 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.13818 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00079 0.00000 64 4YY 0.00000 0.00000 0.00000 0.00269 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00844 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.02776 0.07016 0.00000 0.03811 0.01598 70 2S 0.01613 0.04341 0.00000 0.01859 0.01347 71 10 H 1S 0.02604 0.07190 0.00000 0.03389 0.01666 72 2S 0.01455 0.04450 0.00000 0.01639 0.01396 61 62 63 64 65 61 3PY 0.05585 62 3PZ 0.00000 0.17900 63 4XX 0.00000 0.00000 0.00056 64 4YY 0.00000 0.00000 -0.00010 0.00129 65 4ZZ 0.00000 0.00000 0.00002 -0.00003 0.00101 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.03521 0.00000 -0.00050 0.00315 -0.00070 70 2S 0.03383 0.00000 -0.00079 0.00246 -0.00064 71 10 H 1S 0.03642 0.00000 -0.00065 0.00330 -0.00070 72 2S 0.03529 0.00000 -0.00095 0.00245 -0.00070 66 67 68 69 70 66 4XY 0.00183 67 4XZ 0.00000 0.00051 68 4YZ 0.00000 0.00000 0.00001 69 9 H 1S 0.00366 0.00000 0.00000 0.21464 70 2S 0.00085 0.00000 0.00000 0.10661 0.13868 71 10 H 1S 0.00349 0.00000 0.00000 -0.00052 -0.00838 72 2S 0.00078 0.00000 0.00000 -0.00826 -0.02592 71 72 71 10 H 1S 0.21417 72 2S 0.10568 0.13301 Gross orbital populations: 1 1 1 C 1S 1.99170 2 2S 0.70288 3 2PX 0.73405 4 2PY 0.76554 5 2PZ 0.55717 6 3S 0.58879 7 3PX 0.27554 8 3PY 0.25832 9 3PZ 0.44956 10 4XX 0.01319 11 4YY 0.00639 12 4ZZ -0.02580 13 4XY 0.01265 14 4XZ 0.00034 15 4YZ 0.00416 16 2 H 1S 0.52984 17 2S 0.32940 18 3 H 1S 0.52919 19 2S 0.32648 20 4 C 1S 1.99182 21 2S 0.71291 22 2PX 0.73348 23 2PY 0.76478 24 2PZ 0.55997 25 3S 0.49701 26 3PX 0.23466 27 3PY 0.15343 28 3PZ 0.42066 29 4XX 0.01078 30 4YY 0.00268 31 4ZZ -0.02438 32 4XY 0.01158 33 4XZ 0.00135 34 4YZ 0.00679 35 5 H 1S 0.53473 36 2S 0.33835 37 6 C 1S 1.99182 38 2S 0.71291 39 2PX 0.77126 40 2PY 0.72700 41 2PZ 0.55998 42 3S 0.49703 43 3PX 0.15477 44 3PY 0.23334 45 3PZ 0.42064 46 4XX 0.00270 47 4YY 0.00729 48 4ZZ -0.02438 49 4XY 0.01505 50 4XZ 0.00608 51 4YZ 0.00206 52 7 H 1S 0.53473 53 2S 0.33835 54 8 C 1S 1.99170 55 2S 0.70288 56 2PX 0.76766 57 2PY 0.73191 58 2PZ 0.55718 59 3S 0.58879 60 3PX 0.24952 61 3PY 0.28433 62 3PZ 0.44955 63 4XX 0.00475 64 4YY 0.01297 65 4ZZ -0.02580 66 4XY 0.01450 67 4XZ 0.00447 68 4YZ 0.00003 69 9 H 1S 0.52982 70 2S 0.32943 71 10 H 1S 0.52920 72 2S 0.32647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057251 0.364829 0.364738 0.653701 -0.057737 -0.038769 2 H 0.364829 0.566502 -0.043071 -0.030977 0.006020 -0.012448 3 H 0.364738 -0.043071 0.558534 -0.020407 -0.008384 0.004447 4 C 0.653701 -0.030977 -0.020407 4.752943 0.364290 0.448168 5 H -0.057737 0.006020 -0.008384 0.364290 0.612909 -0.043436 6 C -0.038769 -0.012448 0.004447 0.448168 -0.043436 4.752987 7 H 0.006463 0.000017 -0.000167 -0.043433 -0.006892 0.364291 8 C -0.021268 0.005191 0.000081 -0.038770 0.006464 0.653683 9 H 0.005185 0.003276 -0.000102 -0.012440 0.000017 -0.030976 10 H 0.000081 -0.000102 0.000001 0.004447 -0.000167 -0.020406 7 8 9 10 1 C 0.006463 -0.021268 0.005185 0.000081 2 H 0.000017 0.005191 0.003276 -0.000102 3 H -0.000167 0.000081 -0.000102 0.000001 4 C -0.043433 -0.038770 -0.012440 0.004447 5 H -0.006892 0.006464 0.000017 -0.000167 6 C 0.364291 0.653683 -0.030976 -0.020406 7 H 0.612904 -0.057731 0.006019 -0.008386 8 C -0.057731 5.057243 0.364832 0.364734 9 H 0.006019 0.364832 0.566524 -0.043083 10 H -0.008386 0.364734 -0.043083 0.558555 Mulliken atomic charges: 1 1 C -0.334475 2 H 0.140764 3 H 0.144329 4 C -0.077522 5 H 0.126915 6 C -0.077541 7 H 0.126915 8 C -0.334458 9 H 0.140748 10 H 0.144326 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049383 4 C 0.049394 6 C 0.049373 8 C -0.049384 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 308.6638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0677 Y= 0.0518 Z= 0.0000 Tot= 0.0853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5620 YY= -22.6338 ZZ= -27.9022 XY= -0.1320 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8040 YY= 1.7322 ZZ= -3.5362 XY= -0.1320 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2475 YYY= 0.1980 ZZZ= 0.0000 XYY= -0.0766 XXY= 0.0495 XXZ= 0.0000 XZZ= -0.1672 YZZ= 0.1280 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.5416 YYYY= -207.6861 ZZZZ= -28.9116 XXXY= -42.3784 XXXZ= 0.0000 YYYX= -39.1922 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.2352 XXZZ= -36.3475 YYZZ= -45.7841 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -17.4379 N-N= 1.044471349280D+02 E-N=-5.693442035646D+02 KE= 1.543940523019D+02 Symmetry A' KE= 1.501630669530D+02 Symmetry A" KE= 4.230985348929D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.192015 15.876429 2 O -10.191704 15.883988 3 O -10.182825 15.880022 4 O -10.182821 15.879586 5 O -0.798241 1.523024 6 O -0.724732 1.582934 7 O -0.618229 1.362959 8 O -0.526618 1.291261 9 O -0.487549 0.954182 10 O -0.436557 1.273718 11 O -0.416174 1.139112 12 O -0.359784 1.232754 13 O -0.347849 1.201565 14 O -0.317078 0.985163 15 O -0.227338 1.130330 16 V -0.030146 1.213193 17 V 0.096434 1.453916 18 V 0.100809 0.898104 19 V 0.114730 0.960094 20 V 0.153148 0.983145 21 V 0.192051 1.241145 22 V 0.201609 1.269684 23 V 0.210054 1.004403 24 V 0.306215 1.269285 25 V 0.340574 1.463298 26 V 0.432498 1.418432 27 V 0.467256 1.507551 28 V 0.527431 1.987883 29 V 0.532158 1.618801 30 V 0.586781 2.127858 31 V 0.595397 2.066438 32 V 0.626939 1.523045 33 V 0.641024 2.220455 34 V 0.677204 2.312457 35 V 0.689586 2.320727 36 V 0.693271 2.229620 37 V 0.833744 2.612670 38 V 0.860370 2.747871 39 V 0.881049 2.828693 40 V 0.893515 2.673591 41 V 0.930123 2.692032 42 V 0.956137 2.625527 43 V 0.986756 2.689648 44 V 1.055047 2.042918 45 V 1.077537 2.277803 46 V 1.183348 2.244364 47 V 1.238570 2.352056 48 V 1.340346 2.499453 49 V 1.458088 2.590891 50 V 1.482703 2.527379 51 V 1.521219 2.713783 52 V 1.655850 2.778938 53 V 1.752431 2.896252 54 V 1.777083 3.084726 55 V 1.879810 3.211297 56 V 1.960761 3.329829 57 V 2.007863 3.344467 58 V 2.105090 3.515853 59 V 2.163131 3.345194 60 V 2.219892 3.531172 61 V 2.251845 3.700177 62 V 2.278710 3.505903 63 V 2.541699 3.954711 64 V 2.550064 3.816875 65 V 2.553661 4.255916 66 V 2.621081 4.478925 67 V 2.865584 4.743621 68 V 3.079235 5.002262 69 V 4.066148 10.115198 70 V 4.148572 10.107283 71 V 4.200722 10.032047 72 V 4.482703 10.061842 Total kinetic energy from orbitals= 1.543940523019D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d)\C4H6\SCAN-USER-1\24-Mar-2011\ 0\\# opt b3lyp/6-31g(d) geom=connectivity pop=full gfprint\\geometry o ptimisation for cis-butadiene\\0,1\C,-2.5660458127,-0.35099671,-1.1493 24553\H,-2.1887460294,-0.35099671,-2.1690180129\H,-3.6459105219,-0.350 99671,-1.0354946399\C,-1.7563673638,-0.35099671,-0.0817267791\H,-2.215 9501912,-0.35099671,0.9062749632\C,-0.2850094614,-0.35099671,-0.079312 1199\H,0.1713339239,-0.35099671,0.9101928812\C,0.5282564553,-0.3509967 1,-1.1441819709\H,0.1545533635,-0.35099671,-2.1652479879\H,1.607715337 8,-0.35099671,-1.0267211908\\Version=EM64L-G09RevB.01\State=1-A'\HF=-1 55.9859562\RMSD=4.552e-09\RMSF=1.968e-05\Dipole=-0.0000619,0.,0.033547 5\Quadrupole=1.2128341,-2.6290735,1.4162394,0.,-0.0004747,0.\PG=CS [SG (C4H6)]\\@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 1 minutes 22.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 24 21:23:46 2011.