Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8480. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition_state\butadiene_frag_opt_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.71947 0.54324 -0.15222 C 0.71947 0.54324 0.15222 H -1.08545 1.47013 -0.60304 H 1.08545 1.47013 0.60304 C 1.53844 -0.47786 -0.10221 H 2.59583 -0.45795 0.11722 H 1.21318 -1.4045 -0.55432 C -1.53844 -0.47786 0.10221 H -2.59583 -0.45795 -0.11722 H -1.21318 -1.4045 0.55432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 estimate D2E/DX2 ! ! R2 R(1,3) 1.0938 estimate D2E/DX2 ! ! R3 R(1,8) 1.3334 estimate D2E/DX2 ! ! R4 R(2,4) 1.0938 estimate D2E/DX2 ! ! R5 R(2,5) 1.3334 estimate D2E/DX2 ! ! R6 R(5,6) 1.0801 estimate D2E/DX2 ! ! R7 R(5,7) 1.0811 estimate D2E/DX2 ! ! R8 R(8,9) 1.0801 estimate D2E/DX2 ! ! R9 R(8,10) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.373 estimate D2E/DX2 ! ! A2 A(2,1,8) 124.1512 estimate D2E/DX2 ! ! A3 A(3,1,8) 121.4711 estimate D2E/DX2 ! ! A4 A(1,2,4) 114.373 estimate D2E/DX2 ! ! A5 A(1,2,5) 124.1512 estimate D2E/DX2 ! ! A6 A(4,2,5) 121.4712 estimate D2E/DX2 ! ! A7 A(2,5,6) 123.2561 estimate D2E/DX2 ! ! A8 A(2,5,7) 123.4592 estimate D2E/DX2 ! ! A9 A(6,5,7) 113.2833 estimate D2E/DX2 ! ! A10 A(1,8,9) 123.2562 estimate D2E/DX2 ! ! A11 A(1,8,10) 123.4592 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.2833 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 43.021 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -136.2061 estimate D2E/DX2 ! ! D3 D(8,1,2,4) -136.2061 estimate D2E/DX2 ! ! D4 D(8,1,2,5) 44.5667 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 179.275 estimate D2E/DX2 ! ! D6 D(2,1,8,10) -0.2787 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 0.1005 estimate D2E/DX2 ! ! D8 D(3,1,8,10) -179.4533 estimate D2E/DX2 ! ! D9 D(1,2,5,6) 179.275 estimate D2E/DX2 ! ! D10 D(1,2,5,7) -0.2787 estimate D2E/DX2 ! ! D11 D(4,2,5,6) 0.1005 estimate D2E/DX2 ! ! D12 D(4,2,5,7) -179.4533 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719471 0.543242 -0.152219 2 6 0 0.719472 0.543242 0.152219 3 1 0 -1.085447 1.470127 -0.603041 4 1 0 1.085447 1.470127 0.603041 5 6 0 1.538441 -0.477855 -0.102210 6 1 0 2.595827 -0.457947 0.117217 7 1 0 1.213176 -1.404502 -0.554317 8 6 0 -1.538441 -0.477855 0.102210 9 1 0 -2.595827 -0.457947 -0.117217 10 1 0 -1.213176 -1.404502 0.554317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470796 0.000000 3 H 1.093753 2.165009 0.000000 4 H 2.165009 1.093752 2.483428 0.000000 5 C 2.478569 1.333448 3.306093 2.120664 0.000000 6 H 3.473640 2.127043 4.217585 2.496947 1.080097 7 H 2.773178 2.129940 3.680969 3.101497 1.081144 8 C 1.333449 2.478570 2.120664 3.306093 3.083665 9 H 2.127044 3.473641 2.496947 4.217585 4.134343 10 H 2.129940 2.773178 3.101497 3.680969 2.976760 6 7 8 9 10 6 H 0.000000 7 H 1.805173 0.000000 8 C 4.134343 2.976760 0.000000 9 H 5.196944 3.949117 1.080097 0.000000 10 H 3.949117 2.667631 1.081144 1.805173 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136250 0.722665 0.543242 2 6 0 -0.136250 -0.722665 0.543242 3 1 0 0.578858 1.098534 1.470127 4 1 0 -0.578858 -1.098534 1.470127 5 6 0 0.136250 -1.535800 -0.477855 6 1 0 -0.059709 -2.597786 -0.457947 7 1 0 0.581044 -1.200604 -1.404502 8 6 0 -0.136250 1.535800 -0.477855 9 1 0 0.059709 2.597786 -0.457947 10 1 0 -0.581044 1.200604 -1.404502 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5145672 5.5943783 4.6169862 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.257476118809 1.365639545079 1.026578719223 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.257476118809 -1.365639545079 1.026578719223 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 1.093883444633 2.075928450870 2.778137584574 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -1.093883444633 -2.075928450870 2.778137584574 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 0.257476118809 -2.902242020818 -0.903015327864 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -0.112833853914 -4.909103771814 -0.865394829525 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 1.098014653232 -2.268812826289 -2.654124327580 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.257476118809 2.902242020818 -0.903015327864 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.112833853914 4.909103771814 -0.865394829525 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -1.098014653232 2.268812826289 -2.654124327580 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6102215054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=3.01D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464522477361E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43500 -0.41333 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.50839 -0.32406 -0.28405 0.30964 0.00228 2 1PX -0.03848 0.01870 -0.01727 0.12625 -0.11139 3 1PY -0.05506 -0.22594 0.23212 0.14881 -0.29371 4 1PZ -0.08923 0.10312 -0.23132 0.13396 -0.30507 5 2 C 1S 0.50839 0.32406 -0.28405 -0.30964 0.00228 6 1PX 0.03848 0.01870 0.01727 0.12625 0.11139 7 1PY 0.05506 -0.22594 -0.23212 0.14881 0.29371 8 1PZ -0.08923 -0.10312 -0.23132 -0.13396 -0.30507 9 3 H 1S 0.18137 -0.13801 -0.19873 0.27755 -0.26567 10 4 H 1S 0.18137 0.13801 -0.19873 -0.27755 -0.26567 11 5 C 1S 0.36781 0.47758 0.37312 0.22777 -0.04131 12 1PX -0.02461 -0.02827 0.02116 0.12044 0.08689 13 1PY 0.11634 0.02795 -0.10557 -0.12688 0.35017 14 1PZ 0.10337 0.09706 -0.13104 -0.29624 -0.14093 15 6 H 1S 0.12217 0.21094 0.22886 0.17465 -0.25330 16 7 H 1S 0.14536 0.17415 0.22755 0.26517 0.14757 17 8 C 1S 0.36781 -0.47758 0.37312 -0.22777 -0.04131 18 1PX 0.02461 -0.02827 -0.02116 0.12044 -0.08689 19 1PY -0.11634 0.02795 0.10557 -0.12688 -0.35017 20 1PZ 0.10337 -0.09706 -0.13104 0.29624 -0.14093 21 9 H 1S 0.12217 -0.21094 0.22886 -0.17465 -0.25330 22 10 H 1S 0.14536 -0.17415 0.22755 -0.26517 0.14757 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43500 -0.41333 1 1 C 1S 0.00866 -0.05361 0.08175 -0.05077 -0.02544 2 1PX -0.00705 0.24864 0.25139 0.10224 0.39158 3 1PY 0.31045 -0.03851 -0.05478 0.40308 -0.07685 4 1PZ -0.30629 0.24134 0.20677 0.14848 -0.32677 5 2 C 1S 0.00866 0.05361 -0.08175 -0.05077 0.02544 6 1PX 0.00705 0.24864 0.25139 -0.10224 0.39158 7 1PY -0.31045 -0.03851 -0.05478 -0.40308 -0.07685 8 1PZ -0.30629 -0.24134 -0.20677 0.14848 0.32677 9 3 H 1S -0.11287 0.17834 0.25740 0.23392 -0.14544 10 4 H 1S -0.11287 -0.17834 -0.25740 0.23392 0.14544 11 5 C 1S -0.01896 0.01253 0.01538 0.00804 -0.04584 12 1PX -0.16904 0.14126 -0.08173 0.12040 0.43047 13 1PY 0.15272 0.45172 -0.19394 0.31360 -0.13335 14 1PZ 0.40271 0.07134 0.38446 -0.11576 0.06702 15 6 H 1S -0.09523 -0.32551 0.17132 -0.27259 0.01834 16 7 H 1S -0.27099 0.09256 -0.31052 0.21706 0.04655 17 8 C 1S -0.01896 -0.01253 -0.01538 0.00804 0.04584 18 1PX 0.16904 0.14126 -0.08173 -0.12040 0.43047 19 1PY -0.15272 0.45172 -0.19394 -0.31360 -0.13335 20 1PZ 0.40271 -0.07134 -0.38446 -0.11576 -0.06702 21 9 H 1S -0.09523 0.32551 -0.17132 -0.27259 -0.01834 22 10 H 1S -0.27099 -0.09256 0.31052 0.21706 -0.04655 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01943 0.06360 0.15998 0.19574 1 1 C 1S -0.00547 0.00902 0.00689 -0.27194 -0.03592 2 1PX -0.41896 -0.41526 0.49511 0.10855 -0.20219 3 1PY 0.06296 0.07688 -0.08048 0.57868 0.04082 4 1PZ 0.11063 0.16868 -0.21614 0.02105 -0.35066 5 2 C 1S -0.00547 -0.00902 0.00689 0.27194 -0.03592 6 1PX 0.41896 -0.41526 -0.49511 0.10855 0.20219 7 1PY -0.06296 0.07688 0.08048 0.57868 -0.04082 8 1PZ 0.11063 -0.16868 -0.21614 -0.02105 -0.35066 9 3 H 1S -0.06054 0.04696 0.06009 -0.05915 0.39825 10 4 H 1S -0.06054 -0.04696 0.06009 0.05915 0.39825 11 5 C 1S 0.02270 0.02398 -0.03302 -0.00372 -0.08195 12 1PX 0.49520 0.48216 0.41221 0.02766 0.09076 13 1PY -0.05959 -0.06603 -0.09723 0.13664 -0.01575 14 1PZ 0.23474 0.23118 0.13207 -0.00095 -0.29752 15 6 H 1S -0.01037 -0.00734 0.01032 0.21660 0.08769 16 7 H 1S -0.00857 0.00157 -0.00259 -0.09530 -0.25138 17 8 C 1S 0.02270 -0.02398 -0.03302 0.00372 -0.08195 18 1PX -0.49520 0.48216 -0.41221 0.02766 -0.09076 19 1PY 0.05959 -0.06603 0.09723 0.13664 0.01575 20 1PZ 0.23474 -0.23118 0.13207 0.00095 -0.29752 21 9 H 1S -0.01037 0.00734 0.01032 -0.21660 0.08769 22 10 H 1S -0.00857 -0.00157 -0.00259 0.09530 -0.25138 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24489 0.39101 -0.26643 0.04275 -0.23157 2 1PX -0.07973 -0.03602 0.04837 -0.08324 -0.00393 3 1PY 0.04635 0.15098 -0.17499 -0.22432 -0.20495 4 1PZ -0.29889 -0.22503 0.14648 -0.12025 0.03939 5 2 C 1S 0.24489 -0.39101 -0.26643 -0.04275 -0.23157 6 1PX -0.07973 -0.03602 -0.04837 -0.08324 0.00393 7 1PY 0.04635 0.15098 0.17499 -0.22432 0.20495 8 1PZ 0.29889 0.22503 0.14648 0.12025 0.03939 9 3 H 1S 0.43691 -0.15081 0.10890 0.14944 0.18305 10 4 H 1S -0.43691 0.15081 0.10890 -0.14944 0.18305 11 5 C 1S -0.07938 0.19046 0.09234 -0.17750 0.40762 12 1PX -0.10606 -0.12081 0.03491 0.09568 -0.05361 13 1PY -0.08203 0.22420 0.44337 0.37281 -0.12043 14 1PZ 0.18279 0.36078 0.12665 -0.07871 0.09141 15 6 H 1S -0.04510 0.02377 0.34979 0.45971 -0.39285 16 7 H 1S 0.30261 0.13330 -0.13422 -0.08341 -0.15191 17 8 C 1S 0.07938 -0.19046 0.09234 0.17750 0.40762 18 1PX -0.10606 -0.12081 -0.03491 0.09568 0.05361 19 1PY -0.08203 0.22420 -0.44337 0.37281 0.12043 20 1PZ -0.18279 -0.36078 0.12665 0.07871 0.09141 21 9 H 1S 0.04510 -0.02377 0.34979 -0.45971 -0.39285 22 10 H 1S -0.30261 -0.13330 -0.13422 0.08341 -0.15191 21 22 V V Eigenvalues -- 0.23589 0.24262 1 1 C 1S -0.17949 0.01341 2 1PX -0.10684 0.08097 3 1PY -0.11505 -0.01913 4 1PZ -0.15710 0.28340 5 2 C 1S -0.17949 -0.01341 6 1PX 0.10684 0.08097 7 1PY 0.11505 -0.01913 8 1PZ -0.15710 -0.28340 9 3 H 1S 0.27987 -0.20745 10 4 H 1S 0.27987 0.20745 11 5 C 1S -0.20091 -0.37799 12 1PX -0.14441 -0.06720 13 1PY -0.08182 -0.06829 14 1PZ 0.30206 0.14906 15 6 H 1S 0.02392 0.16869 16 7 H 1S 0.42473 0.40843 17 8 C 1S -0.20091 0.37799 18 1PX 0.14441 -0.06720 19 1PY 0.08182 -0.06829 20 1PZ 0.30206 -0.14906 21 9 H 1S 0.02392 -0.16869 22 10 H 1S 0.42473 -0.40843 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.02485 0.98972 3 1PY 0.01225 0.00918 0.97916 4 1PZ 0.05837 0.03054 0.02735 1.03799 5 2 C 1S 0.26148 -0.09633 -0.46310 -0.02299 1.10586 6 1PX 0.09633 0.18884 -0.16470 -0.01906 -0.02485 7 1PY 0.46310 -0.16470 -0.64481 -0.02285 -0.01225 8 1PZ -0.02299 0.01906 0.02285 0.09256 0.05837 9 3 H 1S 0.56275 0.32136 0.28008 0.68036 -0.02064 10 4 H 1S -0.02064 -0.01688 0.02932 0.01341 0.56275 11 5 C 1S -0.00453 0.00434 0.01092 0.00786 0.32540 12 1PX -0.01473 -0.01050 -0.00352 -0.03004 -0.09973 13 1PY -0.01873 0.02028 0.02918 -0.00243 0.32137 14 1PZ 0.00050 0.01202 0.00690 -0.01070 0.38963 15 6 H 1S 0.05261 -0.01596 -0.07846 -0.00600 -0.01424 16 7 H 1S -0.01915 0.00329 0.02855 0.00013 0.00429 17 8 C 1S 0.32540 -0.10255 0.29817 -0.39592 -0.00453 18 1PX 0.09973 0.80176 -0.03543 -0.41098 0.01473 19 1PY -0.32137 -0.03689 -0.11606 0.39594 0.01873 20 1PZ 0.38963 -0.40817 0.38680 -0.19124 0.00050 21 9 H 1S -0.01424 0.00280 0.00126 0.00991 0.05261 22 10 H 1S 0.00429 0.00363 -0.01136 0.01451 -0.01915 6 7 8 9 10 6 1PX 0.98972 7 1PY 0.00918 0.97916 8 1PZ -0.03054 -0.02735 1.03799 9 3 H 1S 0.01688 -0.02932 0.01341 0.85878 10 4 H 1S -0.32136 -0.28008 0.68036 -0.00240 0.85878 11 5 C 1S 0.10255 -0.29817 -0.39592 0.03270 -0.00798 12 1PX 0.80176 -0.03543 0.41098 -0.07122 0.01327 13 1PY -0.03689 -0.11606 -0.39594 0.03947 -0.00436 14 1PZ 0.40817 -0.38680 -0.19124 0.00362 -0.02166 15 6 H 1S -0.00280 -0.00126 0.00991 -0.01135 -0.02232 16 7 H 1S -0.00363 0.01136 0.01451 0.00638 0.08890 17 8 C 1S -0.00434 -0.01092 0.00786 -0.00798 0.03270 18 1PX -0.01050 -0.00352 0.03004 -0.01327 0.07122 19 1PY 0.02028 0.02918 0.00243 0.00436 -0.03947 20 1PZ -0.01202 -0.00690 -0.01070 -0.02166 0.00362 21 9 H 1S 0.01596 0.07846 -0.00600 -0.02232 -0.01135 22 10 H 1S -0.00329 -0.02855 0.00013 0.08890 0.00638 11 12 13 14 15 11 5 C 1S 1.11921 12 1PX 0.01076 1.04828 13 1PY -0.03911 0.02789 1.09770 14 1PZ -0.05134 -0.02850 -0.04651 1.06594 15 6 H 1S 0.55681 -0.15809 -0.79406 0.04343 0.85116 16 7 H 1S 0.55356 0.33453 0.27762 -0.68633 -0.00048 17 8 C 1S -0.01061 0.03190 -0.01206 0.01819 0.00386 18 1PX -0.03190 -0.13932 -0.00315 -0.09516 0.01004 19 1PY 0.01206 -0.00315 0.00761 0.00260 -0.00183 20 1PZ 0.01819 0.09516 -0.00260 0.04766 -0.00700 21 9 H 1S 0.00386 -0.01004 0.00183 -0.00700 0.00861 22 10 H 1S 0.00229 -0.00749 0.00941 -0.00111 -0.00279 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00229 1.11921 18 1PX 0.00749 -0.01076 1.04828 19 1PY -0.00941 0.03911 0.02789 1.09770 20 1PZ -0.00111 -0.05134 0.02850 0.04651 1.06594 21 9 H 1S -0.00279 0.55681 0.15809 0.79406 0.04343 22 10 H 1S 0.01503 0.55356 -0.33453 -0.27762 -0.68633 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00048 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.98972 3 1PY 0.00000 0.00000 0.97916 4 1PZ 0.00000 0.00000 0.00000 1.03799 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10586 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98972 7 1PY 0.00000 0.97916 8 1PZ 0.00000 0.00000 1.03799 9 3 H 1S 0.00000 0.00000 0.00000 0.85878 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.11921 12 1PX 0.00000 1.04828 13 1PY 0.00000 0.00000 1.09770 14 1PZ 0.00000 0.00000 0.00000 1.06594 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00000 1.11921 18 1PX 0.00000 0.00000 1.04828 19 1PY 0.00000 0.00000 0.00000 1.09770 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06594 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.98972 3 1PY 0.97916 4 1PZ 1.03799 5 2 C 1S 1.10586 6 1PX 0.98972 7 1PY 0.97916 8 1PZ 1.03799 9 3 H 1S 0.85878 10 4 H 1S 0.85878 11 5 C 1S 1.11921 12 1PX 1.04828 13 1PY 1.09770 14 1PZ 1.06594 15 6 H 1S 0.85116 16 7 H 1S 0.84622 17 8 C 1S 1.11921 18 1PX 1.04828 19 1PY 1.09770 20 1PZ 1.06594 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112721 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112721 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858777 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858777 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331118 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851162 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846221 0.000000 0.000000 0.000000 8 C 0.000000 4.331118 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846221 Mulliken charges: 1 1 C -0.112721 2 C -0.112721 3 H 0.141223 4 H 0.141223 5 C -0.331118 6 H 0.148838 7 H 0.153779 8 C -0.331118 9 H 0.148838 10 H 0.153779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028502 2 C 0.028502 5 C -0.028502 8 C -0.028502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1427 Tot= 0.1427 N-N= 7.061022150536D+01 E-N=-1.143409031577D+02 KE=-1.311229211805D+01 Symmetry A KE=-7.239454563014D+00 Symmetry B KE=-5.872837555035D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034297 -1.013609 2 O -0.942011 -0.919939 3 O -0.802820 -0.789240 4 O -0.683116 -0.673573 5 O -0.614233 -0.577717 6 O -0.544811 -0.475380 7 O -0.536712 -0.498304 8 O -0.471846 -0.460850 9 O -0.434997 -0.423357 10 O -0.413333 -0.383752 11 O -0.358995 -0.340425 12 V 0.019429 -0.241455 13 V 0.063595 -0.213469 14 V 0.159980 -0.164500 15 V 0.195742 -0.190119 16 V 0.210842 -0.215622 17 V 0.214458 -0.145286 18 V 0.217530 -0.160828 19 V 0.232874 -0.178397 20 V 0.233340 -0.205603 21 V 0.235894 -0.192260 22 V 0.242623 -0.195010 Total kinetic energy from orbitals=-1.311229211805D+01 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 -0.000002352 -0.000020565 0.000006865 2 6 0.000002352 -0.000020565 -0.000006865 3 1 0.000000938 0.000008829 -0.000003312 4 1 -0.000000938 0.000008829 0.000003312 5 6 -0.000034564 0.000013859 0.000001797 6 1 0.000009124 -0.000003906 -0.000000662 7 1 0.000006394 0.000001782 0.000000946 8 6 0.000034564 0.000013859 -0.000001797 9 1 -0.000009124 -0.000003906 0.000000662 10 1 -0.000006394 0.000001782 -0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034564 RMS 0.000011830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021081 RMS 0.000007779 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01152 0.02121 0.02121 0.02969 0.02969 Eigenvalues --- 0.02969 0.02969 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34383 0.34383 0.35645 0.35856 0.35856 Eigenvalues --- 0.35983 0.35983 0.58699 0.58699 RFO step: Lambda= 0.00000000D+00 EMin= 1.15227572D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.20D-14 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77940 -0.00002 0.00000 -0.00005 -0.00005 2.77935 R2 2.06689 0.00001 0.00000 0.00002 0.00002 2.06692 R3 2.51985 -0.00002 0.00000 -0.00004 -0.00004 2.51982 R4 2.06689 0.00001 0.00000 0.00002 0.00002 2.06692 R5 2.51985 -0.00002 0.00000 -0.00004 -0.00004 2.51982 R6 2.04109 0.00001 0.00000 0.00002 0.00002 2.04111 R7 2.04307 0.00000 0.00000 -0.00001 -0.00001 2.04306 R8 2.04109 0.00001 0.00000 0.00002 0.00002 2.04111 R9 2.04307 0.00000 0.00000 -0.00001 -0.00001 2.04306 A1 1.99619 0.00000 0.00000 -0.00001 -0.00001 1.99618 A2 2.16685 -0.00001 0.00000 -0.00004 -0.00004 2.16681 A3 2.12007 0.00001 0.00000 0.00005 0.00005 2.12012 A4 1.99619 0.00000 0.00000 -0.00001 -0.00001 1.99618 A5 2.16685 -0.00001 0.00000 -0.00004 -0.00004 2.16681 A6 2.12007 0.00001 0.00000 0.00005 0.00005 2.12012 A7 2.15123 0.00000 0.00000 0.00002 0.00002 2.15124 A8 2.15477 0.00000 0.00000 0.00003 0.00003 2.15480 A9 1.97717 -0.00001 0.00000 -0.00004 -0.00004 1.97712 A10 2.15123 0.00000 0.00000 0.00002 0.00002 2.15124 A11 2.15477 0.00000 0.00000 0.00003 0.00003 2.15480 A12 1.97717 -0.00001 0.00000 -0.00004 -0.00004 1.97712 D1 0.75086 0.00000 0.00000 0.00000 0.00000 0.75085 D2 -2.37725 0.00000 0.00000 -0.00001 -0.00001 -2.37726 D3 -2.37725 0.00000 0.00000 -0.00001 -0.00001 -2.37726 D4 0.77784 0.00000 0.00000 -0.00002 -0.00002 0.77782 D5 3.12894 0.00000 0.00000 -0.00002 -0.00002 3.12892 D6 -0.00486 0.00000 0.00000 0.00003 0.00003 -0.00483 D7 0.00175 0.00000 0.00000 -0.00003 -0.00003 0.00173 D8 -3.13205 0.00000 0.00000 0.00003 0.00003 -3.13203 D9 3.12894 0.00000 0.00000 -0.00002 -0.00002 3.12892 D10 -0.00486 0.00000 0.00000 0.00003 0.00003 -0.00483 D11 0.00175 0.00000 0.00000 -0.00003 -0.00003 0.00173 D12 -3.13205 0.00000 0.00000 0.00003 0.00003 -3.13203 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000132 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-2.984169D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3334 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.373 -DE/DX = 0.0 ! ! A2 A(2,1,8) 124.1512 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.4712 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.373 -DE/DX = 0.0 ! ! A5 A(1,2,5) 124.1512 -DE/DX = 0.0 ! ! A6 A(4,2,5) 121.4712 -DE/DX = 0.0 ! ! A7 A(2,5,6) 123.2561 -DE/DX = 0.0 ! ! A8 A(2,5,7) 123.4592 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2833 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.2561 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.4592 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2833 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 43.021 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -136.2061 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -136.2061 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) 44.5668 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 179.275 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -0.2787 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.1005 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -179.4533 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 179.275 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) -0.2787 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) 0.1005 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) -179.4533 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719471 0.543242 -0.152219 2 6 0 0.719471 0.543242 0.152219 3 1 0 -1.085447 1.470127 -0.603041 4 1 0 1.085447 1.470127 0.603041 5 6 0 1.538441 -0.477855 -0.102210 6 1 0 2.595827 -0.457947 0.117217 7 1 0 1.213176 -1.404502 -0.554317 8 6 0 -1.538441 -0.477855 0.102210 9 1 0 -2.595827 -0.457947 -0.117217 10 1 0 -1.213175 -1.404502 0.554317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470795 0.000000 3 H 1.093753 2.165009 0.000000 4 H 2.165009 1.093753 2.483428 0.000000 5 C 2.478569 1.333448 3.306093 2.120664 0.000000 6 H 3.473640 2.127044 4.217585 2.496947 1.080097 7 H 2.773178 2.129940 3.680969 3.101497 1.081144 8 C 1.333448 2.478569 2.120664 3.306093 3.083665 9 H 2.127044 3.473640 2.496947 4.217585 4.134343 10 H 2.129940 2.773178 3.101497 3.680969 2.976759 6 7 8 9 10 6 H 0.000000 7 H 1.805173 0.000000 8 C 4.134343 2.976759 0.000000 9 H 5.196944 3.949117 1.080097 0.000000 10 H 3.949117 2.667630 1.081144 1.805173 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358820 0.641917 0.543242 2 6 0 -0.358820 -0.641917 0.543242 3 1 0 0.897923 0.857665 1.470127 4 1 0 -0.897923 -0.857665 1.470127 5 6 0 -0.358820 -1.499498 -0.477855 6 1 0 -0.882075 -2.444177 -0.457947 7 1 0 0.169432 -1.323010 -1.404502 8 6 0 0.358820 1.499498 -0.477855 9 1 0 0.882075 2.444177 -0.457947 10 1 0 -0.169432 1.323010 -1.404502 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5145672 5.5943783 4.6169862 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C4H6|ZWL115|25-Jan-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-0.719471,0.543242,-0.152219 |C,0.7194713078,0.5432421221,0.152219|H,-1.085447,1.470127,-0.603041|H ,1.0854471506,1.4701271842,0.603041|C,1.538441,-0.477855,-0.10221|H,2. 595827,-0.457947,0.117217|H,1.213176,-1.404502,-0.554317|C,-1.53844051 89,-0.477855261,0.10221|H,-2.5958265223,-0.4579474404,-0.117217|H,-1.2 131753617,-1.4045022058,0.554317||Version=EM64W-G09RevD.01|State=1-A|H F=0.0464522|RMSD=4.686e-009|RMSF=1.183e-005|Dipole=0.,0.0561533,0.|PG= C02 [X(C4H6)]||@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 13:16:51 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition_state\butadiene_frag_opt_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.719471,0.543242,-0.152219 C,0,0.7194713078,0.5432421221,0.152219 H,0,-1.085447,1.470127,-0.603041 H,0,1.0854471506,1.4701271842,0.603041 C,0,1.538441,-0.477855,-0.10221 H,0,2.595827,-0.457947,0.117217 H,0,1.213176,-1.404502,-0.554317 C,0,-1.5384405189,-0.477855261,0.10221 H,0,-2.5958265223,-0.4579474404,-0.117217 H,0,-1.2131753617,-1.4045022058,0.554317 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0938 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3334 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0811 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.373 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 124.1512 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 121.4712 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 114.373 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 124.1512 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 121.4712 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 123.2561 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 123.4592 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.2833 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 123.2561 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 123.4592 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2833 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 43.021 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -136.2061 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) -136.2061 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,5) 44.5668 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 179.275 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -0.2787 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) 0.1005 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) -179.4533 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) 179.275 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,7) -0.2787 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,6) 0.1005 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,7) -179.4533 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719471 0.543242 -0.152219 2 6 0 0.719471 0.543242 0.152219 3 1 0 -1.085447 1.470127 -0.603041 4 1 0 1.085447 1.470127 0.603041 5 6 0 1.538441 -0.477855 -0.102210 6 1 0 2.595827 -0.457947 0.117217 7 1 0 1.213176 -1.404502 -0.554317 8 6 0 -1.538441 -0.477855 0.102210 9 1 0 -2.595827 -0.457947 -0.117217 10 1 0 -1.213175 -1.404502 0.554317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470795 0.000000 3 H 1.093753 2.165009 0.000000 4 H 2.165009 1.093753 2.483428 0.000000 5 C 2.478569 1.333448 3.306093 2.120664 0.000000 6 H 3.473640 2.127044 4.217585 2.496947 1.080097 7 H 2.773178 2.129940 3.680969 3.101497 1.081144 8 C 1.333448 2.478569 2.120664 3.306093 3.083665 9 H 2.127044 3.473640 2.496947 4.217585 4.134343 10 H 2.129940 2.773178 3.101497 3.680969 2.976759 6 7 8 9 10 6 H 0.000000 7 H 1.805173 0.000000 8 C 4.134343 2.976759 0.000000 9 H 5.196944 3.949117 1.080097 0.000000 10 H 3.949117 2.667630 1.081144 1.805173 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358820 0.641917 0.543242 2 6 0 -0.358820 -0.641917 0.543242 3 1 0 0.897923 0.857665 1.470127 4 1 0 -0.897923 -0.857665 1.470127 5 6 0 -0.358820 -1.499498 -0.477855 6 1 0 -0.882075 -2.444177 -0.457947 7 1 0 0.169432 -1.323010 -1.404502 8 6 0 0.358820 1.499498 -0.477855 9 1 0 0.882075 2.444177 -0.457947 10 1 0 -0.169432 1.323010 -1.404502 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5145672 5.5943783 4.6169862 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.678071118633 1.213047763658 1.026578800848 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.678071118633 -1.213047763658 1.026578800848 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 1.696827844823 1.620751427150 2.778137666199 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -1.696827844823 -1.620751427150 2.778137666199 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -0.678071118633 -2.833641165926 -0.903015246239 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -1.666880012895 -4.618824779490 -0.865394747900 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 0.320180121795 -2.500126498610 -2.654124245954 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.678071118633 2.833641165926 -0.903015246239 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 1.666880012895 4.618824779490 -0.865394747900 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.320180121795 2.500126498610 -2.654124245954 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6102215054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "H:\Transition_state\butadiene_frag_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986958 0.000000 0.000000 0.160977 Ang= 18.53 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522477360E-01 A.U. after 2 cycles NFock= 1 Conv=0.48D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871930. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=3.61D-01 Max=3.25D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=4.14D-02 Max=2.39D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=7.12D-03 Max=2.95D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=8.10D-04 Max=3.42D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=7.06D-05 Max=2.69D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=9.03D-06 Max=3.14D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 18 RMS=1.03D-06 Max=3.31D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 10 RMS=1.63D-07 Max=5.98D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 1 RMS=1.55D-08 Max=8.03D-08 NDo= 18 LinEq1: Iter= 9 NonCon= 0 RMS=1.96D-09 Max=9.16D-09 NDo= 18 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43500 -0.41333 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.50839 -0.32406 -0.28405 0.30964 -0.00228 2 1PX -0.05398 -0.05406 0.05738 0.16699 0.19895 3 1PY -0.03998 -0.22018 0.22558 0.10098 0.24309 4 1PZ -0.08923 0.10312 -0.23132 0.13396 0.30507 5 2 C 1S 0.50839 0.32406 -0.28405 -0.30964 -0.00228 6 1PX 0.05398 -0.05406 -0.05738 0.16699 -0.19895 7 1PY 0.03998 -0.22018 -0.22558 0.10098 -0.24309 8 1PZ -0.08923 -0.10312 -0.23132 -0.13396 0.30507 9 3 H 1S 0.18137 -0.13801 -0.19873 0.27755 0.26567 10 4 H 1S 0.18137 0.13801 -0.19873 -0.27755 0.26567 11 5 C 1S 0.36781 0.47758 0.37312 0.22777 0.04131 12 1PX 0.01363 -0.01792 -0.01348 0.07388 -0.19365 13 1PY 0.11813 0.03548 -0.10683 -0.15857 -0.30441 14 1PZ 0.10337 0.09706 -0.13104 -0.29624 0.14093 15 6 H 1S 0.12217 0.21094 0.22886 0.17465 0.25330 16 7 H 1S 0.14536 0.17415 0.22755 0.26517 -0.14757 17 8 C 1S 0.36781 -0.47758 0.37312 -0.22777 0.04131 18 1PX -0.01363 -0.01792 0.01348 0.07388 0.19365 19 1PY -0.11813 0.03548 0.10683 -0.15857 0.30441 20 1PZ 0.10337 -0.09706 -0.13104 0.29624 0.14093 21 9 H 1S 0.12217 -0.21094 0.22886 -0.17465 0.25330 22 10 H 1S 0.14536 -0.17415 0.22755 -0.26517 -0.14757 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43500 -0.41333 1 1 C 1S 0.00866 -0.05361 0.08175 -0.05077 -0.02544 2 1PX 0.09196 0.22351 0.22095 0.22502 0.34686 3 1PY 0.29660 -0.11552 -0.13182 0.34971 -0.19730 4 1PZ -0.30629 0.24134 0.20677 0.14848 -0.32677 5 2 C 1S 0.00866 0.05361 -0.08175 -0.05077 0.02544 6 1PX -0.09196 0.22351 0.22095 -0.22502 0.34686 7 1PY -0.29660 -0.11552 -0.13182 -0.34971 -0.19730 8 1PZ -0.30629 -0.24134 -0.20677 0.14848 0.32677 9 3 H 1S -0.11287 0.17834 0.25740 0.23392 -0.14544 10 4 H 1S -0.11287 -0.17834 -0.25740 0.23392 0.14544 11 5 C 1S -0.01896 0.01253 0.01538 0.00804 -0.04584 12 1PX -0.11175 0.27747 -0.13912 0.21381 0.36579 13 1PY 0.19852 0.38342 -0.15792 0.25909 -0.26322 14 1PZ 0.40271 0.07134 0.38446 -0.11576 0.06702 15 6 H 1S -0.09523 -0.32551 0.17132 -0.27259 0.01834 16 7 H 1S -0.27099 0.09256 -0.31052 0.21706 0.04655 17 8 C 1S -0.01896 -0.01253 -0.01538 0.00804 0.04584 18 1PX 0.11175 0.27747 -0.13912 -0.21381 0.36579 19 1PY -0.19852 0.38342 -0.15792 -0.25909 -0.26322 20 1PZ 0.40271 -0.07134 -0.38446 -0.11576 -0.06702 21 9 H 1S -0.09523 0.32551 -0.17132 -0.27259 -0.01834 22 10 H 1S -0.27099 -0.09256 0.31052 0.21706 -0.04655 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01943 0.06360 0.15998 0.19574 1 1 C 1S -0.00547 0.00902 0.00689 -0.27194 -0.03592 2 1PX -0.37724 -0.36931 0.44387 0.28680 -0.17873 3 1PY 0.19282 0.20484 -0.23364 0.51420 0.10295 4 1PZ 0.11063 0.16868 -0.21614 0.02105 -0.35066 5 2 C 1S -0.00547 -0.00902 0.00689 0.27194 -0.03592 6 1PX 0.37724 -0.36931 -0.44387 0.28680 0.17873 7 1PY -0.19282 0.20484 0.23364 0.51420 -0.10295 8 1PZ 0.11063 -0.16868 -0.21614 -0.02105 -0.35066 9 3 H 1S -0.06054 0.04696 0.06009 -0.05915 0.39825 10 4 H 1S -0.06054 -0.04696 0.06009 0.05915 0.39825 11 5 C 1S 0.02270 0.02398 -0.03302 -0.00372 -0.08195 12 1PX 0.45060 0.43619 0.35995 0.06964 0.08105 13 1PY -0.21386 -0.21581 -0.22317 0.12077 -0.04378 14 1PZ 0.23474 0.23118 0.13207 -0.00095 -0.29753 15 6 H 1S -0.01037 -0.00734 0.01032 0.21660 0.08769 16 7 H 1S -0.00857 0.00157 -0.00259 -0.09530 -0.25138 17 8 C 1S 0.02270 -0.02398 -0.03302 0.00372 -0.08195 18 1PX -0.45060 0.43619 -0.35995 0.06964 -0.08105 19 1PY 0.21386 -0.21581 0.22317 0.12077 0.04378 20 1PZ 0.23474 -0.23118 0.13207 0.00095 -0.29753 21 9 H 1S -0.01037 0.00734 0.01032 -0.21660 0.08769 22 10 H 1S -0.00857 -0.00157 -0.00259 0.09530 -0.25138 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24489 0.39101 -0.26643 0.04275 -0.23157 2 1PX -0.06087 0.01383 -0.00974 -0.15020 -0.06885 3 1PY 0.06929 0.15460 -0.18129 -0.18624 -0.19308 4 1PZ -0.29889 -0.22503 0.14648 -0.12025 0.03939 5 2 C 1S 0.24489 -0.39101 -0.26643 -0.04275 -0.23157 6 1PX -0.06087 0.01383 0.00974 -0.15020 0.06885 7 1PY 0.06929 0.15460 0.18129 -0.18624 0.19308 8 1PZ 0.29889 0.22503 0.14648 0.12025 0.03939 9 3 H 1S 0.43691 -0.15081 0.10890 0.14944 0.18305 10 4 H 1S -0.43691 0.15081 0.10890 -0.14944 0.18305 11 5 C 1S -0.07938 0.19046 0.09234 -0.17750 0.40762 12 1PX -0.12663 -0.04331 0.17398 0.20918 -0.08910 13 1PY -0.04408 0.25097 0.40930 0.32308 -0.09715 14 1PZ 0.18279 0.36078 0.12665 -0.07871 0.09141 15 6 H 1S -0.04510 0.02377 0.34979 0.45971 -0.39285 16 7 H 1S 0.30261 0.13330 -0.13422 -0.08341 -0.15191 17 8 C 1S 0.07938 -0.19046 0.09234 0.17750 0.40762 18 1PX -0.12663 -0.04331 -0.17398 0.20918 0.08910 19 1PY -0.04408 0.25097 -0.40930 0.32308 0.09715 20 1PZ -0.18279 -0.36078 0.12665 0.07871 0.09141 21 9 H 1S 0.04510 -0.02377 0.34979 -0.45971 -0.39285 22 10 H 1S -0.30261 -0.13330 -0.13422 0.08341 -0.15191 21 22 V V Eigenvalues -- 0.23589 0.24262 1 1 C 1S -0.17949 0.01341 2 1PX -0.13786 0.07069 3 1PY -0.07514 -0.04386 4 1PZ -0.15710 0.28340 5 2 C 1S -0.17949 -0.01341 6 1PX 0.13786 0.07069 7 1PY 0.07514 -0.04386 8 1PZ -0.15710 -0.28340 9 3 H 1S 0.27987 -0.20745 10 4 H 1S 0.27987 0.20745 11 5 C 1S -0.20091 -0.37799 12 1PX -0.16292 -0.08541 13 1PY -0.03169 -0.04340 14 1PZ 0.30206 0.14906 15 6 H 1S 0.02392 0.16869 16 7 H 1S 0.42473 0.40843 17 8 C 1S -0.20091 0.37799 18 1PX 0.16292 -0.08541 19 1PY 0.03169 -0.04340 20 1PZ 0.30206 -0.14906 21 9 H 1S 0.02392 -0.16869 22 10 H 1S 0.42473 -0.40843 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.02745 0.99418 3 1PY 0.00372 0.00414 0.97469 4 1PZ 0.05837 0.03765 0.01623 1.03799 5 2 C 1S 0.26148 -0.23849 -0.40849 -0.02299 1.10586 6 1PX 0.23849 0.00543 -0.38261 -0.02533 -0.02745 7 1PY 0.40849 -0.38261 -0.46139 -0.01561 -0.00372 8 1PZ -0.02299 0.02533 0.01561 0.09256 0.05837 9 3 H 1S 0.56275 0.39371 0.16345 0.68036 -0.02064 10 4 H 1S -0.02064 -0.00669 0.03316 0.01341 0.56275 11 5 C 1S -0.00453 0.00758 0.00897 0.00786 0.32540 12 1PX -0.01991 -0.00144 0.00674 -0.02925 0.00756 13 1PY -0.01308 0.03054 0.02013 0.00724 0.33640 14 1PZ 0.00050 0.01359 0.00272 -0.01070 0.38963 15 6 H 1S 0.05261 -0.04006 -0.06932 -0.00600 -0.01424 16 7 H 1S -0.01915 0.01219 0.02603 0.00013 0.00429 17 8 C 1S 0.32540 -0.00249 0.31531 -0.39592 -0.00453 18 1PX -0.00756 0.68730 -0.30465 -0.26387 0.01991 19 1PY -0.33640 -0.30612 -0.00160 0.50601 0.01308 20 1PZ 0.38963 -0.26410 0.49645 -0.19124 0.00050 21 9 H 1S -0.01424 0.00305 0.00030 0.00991 0.05261 22 10 H 1S 0.00429 -0.00016 -0.01193 0.01451 -0.01915 6 7 8 9 10 6 1PX 0.99418 7 1PY 0.00414 0.97469 8 1PZ -0.03765 -0.01623 1.03799 9 3 H 1S 0.00669 -0.03316 0.01341 0.85878 10 4 H 1S -0.39371 -0.16345 0.68036 -0.00240 0.85878 11 5 C 1S 0.00249 -0.31531 -0.39592 0.03270 -0.00798 12 1PX 0.68730 -0.30465 0.26387 -0.05499 0.01120 13 1PY -0.30612 -0.00160 -0.50601 0.06005 -0.00835 14 1PZ 0.26410 -0.49645 -0.19124 0.00362 -0.02166 15 6 H 1S -0.00305 -0.00030 0.00991 -0.01135 -0.02232 16 7 H 1S 0.00016 0.01193 0.01451 0.00638 0.08890 17 8 C 1S -0.00758 -0.00897 0.00786 -0.00798 0.03270 18 1PX -0.00144 0.00674 0.02925 -0.01120 0.05499 19 1PY 0.03054 0.02013 -0.00724 0.00835 -0.06005 20 1PZ -0.01359 -0.00272 -0.01070 -0.02166 0.00362 21 9 H 1S 0.04006 0.06932 -0.00600 -0.02232 -0.01135 22 10 H 1S -0.01219 -0.02603 0.00013 0.08890 0.00638 11 12 13 14 15 11 5 C 1S 1.11921 12 1PX -0.00222 1.07007 13 1PY -0.04050 0.03714 1.07590 14 1PZ -0.05134 -0.04180 -0.03504 1.06594 15 6 H 1S 0.55681 -0.40221 -0.70267 0.04343 0.85116 16 7 H 1S 0.55356 0.40540 0.15693 -0.68633 -0.00048 17 8 C 1S -0.01061 0.02642 -0.02158 0.01819 0.00386 18 1PX -0.02642 -0.12638 0.04175 -0.08940 0.00894 19 1PY 0.02158 0.04175 -0.00532 0.03271 -0.00493 20 1PZ 0.01819 0.08940 -0.03271 0.04766 -0.00700 21 9 H 1S 0.00386 -0.00894 0.00493 -0.00700 0.00861 22 10 H 1S 0.00229 -0.00411 0.01131 -0.00111 -0.00279 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00229 1.11921 18 1PX 0.00411 0.00222 1.07007 19 1PY -0.01131 0.04050 0.03714 1.07590 20 1PZ -0.00111 -0.05134 0.04180 0.03504 1.06594 21 9 H 1S -0.00279 0.55681 0.40221 0.70267 0.04343 22 10 H 1S 0.01503 0.55356 -0.40540 -0.15693 -0.68633 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00048 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.99418 3 1PY 0.00000 0.00000 0.97469 4 1PZ 0.00000 0.00000 0.00000 1.03799 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10586 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99418 7 1PY 0.00000 0.97469 8 1PZ 0.00000 0.00000 1.03799 9 3 H 1S 0.00000 0.00000 0.00000 0.85878 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.11921 12 1PX 0.00000 1.07007 13 1PY 0.00000 0.00000 1.07590 14 1PZ 0.00000 0.00000 0.00000 1.06594 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00000 1.11921 18 1PX 0.00000 0.00000 1.07007 19 1PY 0.00000 0.00000 0.00000 1.07590 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06594 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.99418 3 1PY 0.97469 4 1PZ 1.03799 5 2 C 1S 1.10586 6 1PX 0.99418 7 1PY 0.97469 8 1PZ 1.03799 9 3 H 1S 0.85878 10 4 H 1S 0.85878 11 5 C 1S 1.11921 12 1PX 1.07007 13 1PY 1.07590 14 1PZ 1.06594 15 6 H 1S 0.85116 16 7 H 1S 0.84622 17 8 C 1S 1.11921 18 1PX 1.07007 19 1PY 1.07590 20 1PZ 1.06594 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112721 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112721 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858777 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858777 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331118 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851162 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846221 0.000000 0.000000 0.000000 8 C 0.000000 4.331118 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846221 Mulliken charges: 1 1 C -0.112721 2 C -0.112721 3 H 0.141223 4 H 0.141223 5 C -0.331118 6 H 0.148838 7 H 0.153779 8 C -0.331118 9 H 0.148838 10 H 0.153779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028502 2 C 0.028502 5 C -0.028502 8 C -0.028502 APT charges: 1 1 C -0.085383 2 C -0.085383 3 H 0.149125 4 H 0.149125 5 C -0.427429 6 H 0.195534 7 H 0.168145 8 C -0.427429 9 H 0.195534 10 H 0.168145 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063743 2 C 0.063743 5 C -0.063750 8 C -0.063750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1427 Tot= 0.1427 N-N= 7.061022150536D+01 E-N=-1.143409031550D+02 KE=-1.311229211898D+01 Symmetry A KE=-7.239454563458D+00 Symmetry B KE=-5.872837555518D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034297 -1.013609 2 O -0.942011 -0.919939 3 O -0.802820 -0.789240 4 O -0.683116 -0.673573 5 O -0.614233 -0.577717 6 O -0.544811 -0.475380 7 O -0.536712 -0.498304 8 O -0.471846 -0.460850 9 O -0.434997 -0.423357 10 O -0.413333 -0.383752 11 O -0.358995 -0.340425 12 V 0.019429 -0.241455 13 V 0.063595 -0.213469 14 V 0.159980 -0.164500 15 V 0.195742 -0.190119 16 V 0.210842 -0.215622 17 V 0.214458 -0.145286 18 V 0.217530 -0.160828 19 V 0.232874 -0.178397 20 V 0.233341 -0.205603 21 V 0.235894 -0.192260 22 V 0.242623 -0.195010 Total kinetic energy from orbitals=-1.311229211898D+01 Exact polarizability: 12.840 8.406 48.594 0.000 0.000 36.605 Approx polarizability: 8.324 5.255 29.234 0.000 0.000 29.170 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.7016 -0.1920 -0.0035 2.3893 3.1248 4.5386 Low frequencies --- 77.9394 281.9638 431.3601 Diagonal vibrational polarizability: 4.7890485 2.6597385 2.9952498 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- 77.9394 281.9638 431.3601 Red. masses -- 1.6800 2.2354 1.3831 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1994 0.7317 7.4308 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 -0.06 0.07 -0.04 0.08 0.09 0.03 0.07 2 6 -0.10 0.05 -0.06 -0.07 0.04 0.08 0.09 0.03 -0.07 3 1 0.37 -0.28 -0.17 0.24 -0.05 -0.04 -0.15 0.18 0.16 4 1 -0.37 0.28 -0.17 -0.24 0.05 -0.04 -0.15 0.18 -0.16 5 6 0.05 -0.09 0.06 0.08 0.19 -0.05 -0.05 -0.03 -0.02 6 1 -0.08 -0.01 0.05 0.00 0.23 -0.35 -0.45 0.19 -0.02 7 1 0.32 -0.28 0.18 0.33 0.30 0.11 0.20 -0.35 0.07 8 6 -0.05 0.09 0.06 -0.08 -0.19 -0.05 -0.05 -0.03 0.02 9 1 0.08 0.01 0.05 0.00 -0.23 -0.35 -0.45 0.19 0.02 10 1 -0.32 0.28 0.18 -0.33 -0.30 0.11 0.20 -0.35 -0.07 4 5 6 B A A Frequencies -- 601.6715 675.2019 915.3815 Red. masses -- 1.7111 1.3261 1.5078 Frc consts -- 0.3650 0.3562 0.7444 IR Inten -- 1.8409 0.5703 5.0032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.14 -0.10 0.06 0.02 -0.04 -0.07 -0.01 2 6 0.00 0.09 -0.14 0.10 -0.06 0.02 0.04 0.07 -0.01 3 1 0.06 -0.04 0.12 -0.05 0.10 -0.01 0.03 0.01 -0.06 4 1 0.06 -0.04 -0.12 0.05 -0.10 -0.01 -0.03 -0.01 -0.06 5 6 0.00 -0.05 -0.03 -0.01 -0.02 -0.02 0.06 0.11 -0.01 6 1 0.24 -0.19 0.38 -0.48 0.23 -0.17 -0.11 0.18 0.52 7 1 -0.34 -0.17 -0.24 0.30 -0.25 0.12 -0.13 -0.33 -0.16 8 6 0.00 -0.05 0.03 0.01 0.02 -0.02 -0.06 -0.11 -0.01 9 1 0.24 -0.19 -0.38 0.48 -0.23 -0.17 0.11 -0.18 0.52 10 1 -0.34 -0.17 0.24 -0.30 0.25 0.12 0.13 0.33 -0.16 7 8 9 B A B Frequencies -- 935.2998 972.9416 1038.6958 Red. masses -- 1.1660 1.3855 1.5462 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9856 4.7839 38.7508 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.02 -0.09 0.08 0.05 0.02 0.07 0.08 2 6 0.07 -0.03 0.02 0.09 -0.08 0.05 0.02 0.07 -0.08 3 1 -0.46 0.35 0.19 0.56 -0.22 -0.26 0.25 0.13 -0.08 4 1 -0.46 0.35 -0.19 -0.56 0.22 -0.26 0.25 0.13 0.08 5 6 -0.03 0.00 0.00 -0.02 -0.01 -0.02 -0.07 -0.09 0.03 6 1 0.20 -0.12 -0.03 0.07 -0.06 0.02 0.16 -0.17 -0.42 7 1 -0.16 0.20 -0.05 -0.19 0.06 -0.10 0.18 0.30 0.20 8 6 -0.03 0.00 0.00 0.02 0.01 -0.02 -0.07 -0.09 -0.03 9 1 0.20 -0.12 0.03 -0.07 0.06 0.02 0.16 -0.17 0.42 10 1 -0.16 0.20 0.05 0.19 -0.06 -0.10 0.18 0.30 -0.20 10 11 12 A B A Frequencies -- 1045.1463 1046.8453 1136.8407 Red. masses -- 1.3422 1.3380 1.6114 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0830 134.8190 0.0675 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.02 0.02 0.02 0.12 0.07 0.06 2 6 -0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.12 -0.07 0.06 3 1 0.01 -0.03 0.00 -0.03 0.03 0.02 0.18 0.58 -0.11 4 1 -0.01 0.03 0.00 -0.03 0.03 -0.02 -0.18 -0.58 -0.11 5 6 0.10 -0.05 0.04 0.09 -0.06 0.05 0.01 -0.02 -0.05 6 1 -0.39 0.21 -0.18 -0.38 0.20 -0.21 0.00 -0.04 0.04 7 1 -0.41 0.22 -0.19 -0.40 0.26 -0.18 -0.08 -0.25 -0.12 8 6 -0.10 0.05 0.04 0.09 -0.06 -0.05 -0.01 0.02 -0.05 9 1 0.39 -0.21 -0.18 -0.38 0.20 0.21 0.00 0.04 0.04 10 1 0.41 -0.22 -0.19 -0.40 0.26 0.18 0.08 0.25 -0.12 13 14 15 B A B Frequencies -- 1259.3578 1285.9604 1328.6384 Red. masses -- 1.1426 1.3862 1.0874 Frc consts -- 1.0677 1.3506 1.1309 IR Inten -- 0.3140 0.2128 10.9197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 -0.06 -0.08 -0.05 0.01 0.03 -0.03 2 6 -0.04 -0.03 0.01 0.06 0.08 -0.05 0.01 0.03 0.03 3 1 0.21 0.56 -0.28 0.16 0.48 -0.29 -0.06 -0.12 0.04 4 1 0.21 0.56 0.28 -0.16 -0.48 -0.29 -0.06 -0.12 -0.04 5 6 0.03 0.00 -0.05 -0.03 -0.01 0.06 0.00 0.02 0.03 6 1 0.02 -0.01 -0.05 -0.03 0.02 0.08 0.16 -0.08 -0.46 7 1 -0.05 -0.19 -0.12 0.08 0.32 0.16 -0.17 -0.43 -0.15 8 6 0.03 0.00 0.05 0.03 0.01 0.06 0.00 0.02 -0.03 9 1 0.02 -0.01 0.05 0.03 -0.02 0.08 0.16 -0.08 0.46 10 1 -0.05 -0.19 0.12 -0.08 -0.32 0.16 -0.17 -0.43 0.15 16 17 18 A B A Frequencies -- 1350.5069 1778.3370 1789.3714 Red. masses -- 1.2723 8.4046 9.0940 Frc consts -- 1.3673 15.6601 17.1557 IR Inten -- 24.4777 2.3329 0.9375 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.00 0.02 0.27 -0.33 0.07 0.37 -0.28 2 6 -0.04 -0.07 0.00 0.02 0.27 0.33 -0.07 -0.37 -0.28 3 1 -0.03 -0.09 0.06 -0.17 -0.19 -0.06 -0.08 0.04 -0.20 4 1 0.03 0.09 0.06 -0.17 -0.19 0.06 0.08 -0.04 -0.20 5 6 0.01 -0.03 -0.06 0.00 -0.25 -0.30 0.00 0.25 0.29 6 1 -0.19 0.07 0.49 -0.14 -0.17 0.03 0.08 0.18 0.01 7 1 0.16 0.39 0.12 0.13 0.07 -0.16 -0.10 -0.08 0.18 8 6 -0.01 0.03 -0.06 0.00 -0.25 0.30 0.00 -0.25 0.29 9 1 0.19 -0.07 0.49 -0.14 -0.17 -0.03 -0.08 -0.18 0.01 10 1 -0.16 -0.39 0.12 0.13 0.07 0.16 0.10 0.08 0.18 19 20 21 B A B Frequencies -- 2721.5973 2723.6362 2746.6005 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7146 4.7347 4.8130 IR Inten -- 34.3123 0.0535 73.5453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.02 -0.01 -0.04 2 6 -0.01 0.00 0.02 0.01 0.00 -0.02 -0.02 -0.01 0.04 3 1 0.19 0.08 0.33 0.17 0.07 0.29 0.29 0.11 0.50 4 1 0.19 0.08 -0.33 -0.17 -0.07 0.29 0.29 0.11 -0.50 5 6 0.03 0.03 -0.03 -0.03 -0.03 0.03 -0.02 -0.02 0.02 6 1 -0.18 -0.35 -0.02 0.20 0.38 0.02 0.14 0.26 0.01 7 1 -0.21 -0.05 0.38 0.21 0.05 -0.39 0.11 0.02 -0.21 8 6 0.03 0.03 0.03 0.03 0.03 0.03 -0.02 -0.02 -0.02 9 1 -0.18 -0.35 0.02 -0.20 -0.38 0.02 0.14 0.26 -0.01 10 1 -0.21 -0.05 -0.38 -0.21 -0.05 -0.39 0.11 0.02 0.21 22 23 24 A B A Frequencies -- 2752.6666 2784.5666 2790.6016 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8454 4.8195 4.8380 IR Inten -- 128.4499 141.0665 74.6451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.30 0.12 0.53 -0.02 -0.01 -0.04 -0.01 0.00 -0.02 4 1 -0.30 -0.12 0.53 -0.02 -0.01 0.04 0.01 0.00 -0.02 5 6 0.02 0.02 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.04 6 1 -0.12 -0.22 -0.01 0.24 0.44 -0.01 -0.24 -0.44 0.01 7 1 -0.11 -0.02 0.20 -0.24 -0.08 0.42 0.24 0.08 -0.43 8 6 -0.02 -0.02 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.04 9 1 0.12 0.22 -0.01 0.24 0.44 0.01 0.24 0.44 0.01 10 1 0.11 0.02 0.20 -0.24 -0.08 -0.42 -0.24 -0.08 -0.43 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88462 322.59906 390.89162 X 0.29036 0.00000 0.95692 Y 0.95692 0.00000 -0.29036 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.03254 0.26849 0.22158 Rotational constants (GHZ): 21.51457 5.59438 4.61699 Zero-point vibrational energy 206183.1 (Joules/Mol) 49.27895 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.14 405.68 620.63 865.67 971.46 (Kelvin) 1317.03 1345.69 1399.84 1494.45 1503.73 1506.18 1635.66 1811.93 1850.21 1911.61 1943.08 2558.63 2574.50 3915.77 3918.70 3951.74 3960.47 4006.37 4015.05 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051968 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.098420 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 68.243 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.496 Vibrational 50.587 10.206 7.863 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.124906D-23 -23.903416 -55.039649 Total V=0 0.165296D+13 12.218263 28.133591 Vib (Bot) 0.434465D-35 -35.362045 -81.424118 Vib (Bot) 1 0.264319D+01 0.422128 0.971986 Vib (Bot) 2 0.681159D+00 -0.166752 -0.383960 Vib (Bot) 3 0.403500D+00 -0.394157 -0.907579 Vib (Bot) 4 0.247748D+00 -0.605990 -1.395342 Vib (V=0) 0.574955D+01 0.759634 1.749122 Vib (V=0) 1 0.319006D+01 0.503800 1.160041 Vib (V=0) 2 0.134497D+01 0.128713 0.296373 Vib (V=0) 3 0.114250D+01 0.057858 0.133223 Vib (V=0) 4 0.105801D+01 0.024491 0.056393 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.184085D+05 4.265017 9.820565 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002353 -0.000020564 0.000006866 2 6 0.000002353 -0.000020564 -0.000006866 3 1 0.000000938 0.000008829 -0.000003312 4 1 -0.000000938 0.000008829 0.000003312 5 6 -0.000034564 0.000013859 0.000001798 6 1 0.000009124 -0.000003906 -0.000000662 7 1 0.000006394 0.000001782 0.000000946 8 6 0.000034564 0.000013859 -0.000001798 9 1 -0.000009124 -0.000003906 0.000000662 10 1 -0.000006394 0.000001782 -0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034564 RMS 0.000011830 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021081 RMS 0.000007779 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10953 0.11245 0.13355 0.14015 Eigenvalues --- 0.26894 0.26927 0.27511 0.27647 0.28096 Eigenvalues --- 0.28164 0.42684 0.77711 0.78873 Angle between quadratic step and forces= 64.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009880 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.05D-14 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77940 -0.00002 0.00000 -0.00002 -0.00002 2.77938 R2 2.06689 0.00001 0.00000 0.00003 0.00003 2.06692 R3 2.51985 -0.00002 0.00000 -0.00004 -0.00004 2.51982 R4 2.06689 0.00001 0.00000 0.00003 0.00003 2.06692 R5 2.51985 -0.00002 0.00000 -0.00004 -0.00004 2.51982 R6 2.04109 0.00001 0.00000 0.00004 0.00004 2.04113 R7 2.04307 0.00000 0.00000 -0.00001 -0.00001 2.04305 R8 2.04109 0.00001 0.00000 0.00004 0.00004 2.04113 R9 2.04307 0.00000 0.00000 -0.00001 -0.00001 2.04305 A1 1.99619 0.00000 0.00000 -0.00001 -0.00001 1.99617 A2 2.16685 -0.00001 0.00000 -0.00005 -0.00005 2.16680 A3 2.12007 0.00001 0.00000 0.00006 0.00006 2.12013 A4 1.99619 0.00000 0.00000 -0.00001 -0.00001 1.99617 A5 2.16685 -0.00001 0.00000 -0.00005 -0.00005 2.16680 A6 2.12007 0.00001 0.00000 0.00006 0.00006 2.12013 A7 2.15123 0.00000 0.00000 0.00003 0.00003 2.15126 A8 2.15477 0.00000 0.00000 0.00006 0.00006 2.15483 A9 1.97717 -0.00001 0.00000 -0.00009 -0.00009 1.97708 A10 2.15123 0.00000 0.00000 0.00003 0.00003 2.15126 A11 2.15477 0.00000 0.00000 0.00006 0.00006 2.15483 A12 1.97717 -0.00001 0.00000 -0.00009 -0.00009 1.97708 D1 0.75086 0.00000 0.00000 0.00015 0.00015 0.75101 D2 -2.37725 0.00000 0.00000 0.00015 0.00015 -2.37710 D3 -2.37725 0.00000 0.00000 0.00015 0.00015 -2.37710 D4 0.77784 0.00000 0.00000 0.00014 0.00014 0.77798 D5 3.12894 0.00000 0.00000 -0.00001 -0.00001 3.12893 D6 -0.00486 0.00000 0.00000 0.00003 0.00003 -0.00484 D7 0.00175 0.00000 0.00000 -0.00002 -0.00002 0.00174 D8 -3.13205 0.00000 0.00000 0.00002 0.00002 -3.13203 D9 3.12894 0.00000 0.00000 -0.00001 -0.00001 3.12893 D10 -0.00486 0.00000 0.00000 0.00003 0.00003 -0.00484 D11 0.00175 0.00000 0.00000 -0.00002 -0.00002 0.00174 D12 -3.13205 0.00000 0.00000 0.00002 0.00002 -3.13203 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-3.569165D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3334 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.373 -DE/DX = 0.0 ! ! A2 A(2,1,8) 124.1512 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.4712 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.373 -DE/DX = 0.0 ! ! A5 A(1,2,5) 124.1512 -DE/DX = 0.0 ! ! A6 A(4,2,5) 121.4712 -DE/DX = 0.0 ! ! A7 A(2,5,6) 123.2561 -DE/DX = 0.0 ! ! A8 A(2,5,7) 123.4592 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2833 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.2561 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.4592 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2833 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 43.021 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -136.2061 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -136.2061 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) 44.5668 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 179.275 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -0.2787 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.1005 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -179.4533 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 179.275 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) -0.2787 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) 0.1005 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) -179.4533 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C4H6|ZWL115|25-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.719471,0.543242,-0.152219|C,0.7194713078,0.54 32421221,0.152219|H,-1.085447,1.470127,-0.603041|H,1.0854471506,1.4701 271842,0.603041|C,1.538441,-0.477855,-0.10221|H,2.595827,-0.457947,0.1 17217|H,1.213176,-1.404502,-0.554317|C,-1.5384405189,-0.477855261,0.10 221|H,-2.5958265223,-0.4579474404,-0.117217|H,-1.2131753617,-1.4045022 058,0.554317||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464522|RMSD=4.8 49e-010|RMSF=1.183e-005|ZeroPoint=0.078531|Thermal=0.0834478|Dipole=0. ,0.0561533,0.|DipoleDeriv=0.0630488,0.0162709,0.0055812,-0.0051601,-0. 1904971,0.0144218,0.0100244,-0.0147326,-0.1287005,0.0630489,-0.0162709 ,0.0055812,0.0051601,-0.1904971,-0.0144218,0.0100244,0.0147326,-0.1287 005,0.0672643,-0.0594645,-0.0002157,-0.0213449,0.2113102,-0.0254219,-0 .004753,-0.0565475,0.1688019,0.0672643,0.0594644,-0.0002158,0.0213449, 0.2113102,0.0254219,-0.004753,0.0565475,0.1688019,-0.5076944,-0.011384 9,-0.0049934,0.0562034,-0.3631266,0.0013256,0.0149746,-0.0097859,-0.41 14661,0.2951428,-0.0376599,-0.013535,0.0289585,0.1239208,-0.0215418,0. 0288816,-0.0317411,0.1675385,0.0822288,0.0412733,0.0131628,-0.0645181, 0.2183821,0.0242859,-0.0491332,0.0269677,0.2038254,-0.5076944,0.011384 9,-0.0049934,-0.0562034,-0.3631266,-0.0013256,0.0149746,0.0097859,-0.4 114661,0.2951428,0.03766,-0.013535,-0.0289585,0.1239208,0.0215418,0.02 88816,0.0317411,0.1675385,0.0822288,-0.0412733,0.0131628,0.0645181,0.2 183821,-0.0242859,-0.0491332,-0.0269677,0.2038254|Polar=50.2099301,0.0 000012,36.6054862,-3.2037909,-0.0000003,11.2242489|HyperPolar=0.,-0.14 67309,-0.0000003,3.7789571,0.0000007,-4.1371303,-0.0000007,0.,0.592239 1,0.|PG=C02 [X(C4H6)]|NImag=0||0.67578650,0.22167760,0.66012748,0.0157 5736,-0.15330808,0.20927433,-0.25559145,0.00716211,-0.04561574,0.67578 657,-0.00716215,-0.06107630,-0.00301732,-0.22167759,0.66012740,-0.0456 1574,0.00301731,-0.07692721,0.01575734,0.15330808,0.20927433,-0.053588 98,0.05423252,-0.02549075,-0.02449842,0.02285019,-0.01576693,0.0761914 9,0.05108898,-0.16588607,0.05987854,0.01272099,-0.00316035,0.00630560, -0.05780693,0.20622940,-0.02523943,0.05906617,-0.07264629,-0.00956928, 0.00867082,0.00190432,0.03530890,-0.08588950,0.06520646,-0.02449841,-0 .02285019,-0.01576693,-0.05358897,-0.05423250,-0.02549074,-0.00062361, -0.00018546,-0.00038744,0.07619147,-0.01272099,-0.00316036,-0.00630561 ,-0.05108896,-0.16588609,-0.05987855,0.00018546,0.00063966,0.00007731, 0.05780690,0.20622942,-0.00956928,-0.00867082,0.00190432,-0.02523942,- 0.05906618,-0.07264629,-0.00038744,-0.00007731,0.00017274,0.03530889,0 .08588951,0.06520646,-0.04597686,0.02667274,0.00092699,-0.26777859,0.2 5860651,0.06554935,-0.00222972,-0.00090834,-0.00109559,0.00560236,0.00 270676,0.00123698,0.58412837,0.02548519,0.00097686,0.00228435,0.248406 64,-0.39030633,-0.08746420,-0.00055565,0.00041394,0.00039497,0.0163891 0,-0.03700843,-0.01529740,-0.23118348,0.63839257,-0.00279262,0.0016335 2,0.00678248,0.06299772,-0.08589030,-0.07968777,-0.00047804,0.00035873 ,-0.00010757,0.00646449,-0.01719286,0.00071830,-0.00524299,0.16478787, 0.19621961,-0.00076987,0.00197822,-0.00127451,-0.03385346,0.01330400,- 0.00214645,-0.00040272,0.00011377,-0.00015040,0.00031605,0.00045364,0. 00101177,-0.21737243,-0.00474800,-0.03711152,0.26335337,0.00170700,-0. 00032058,-0.00374478,0.02835552,-0.00358316,0.00181821,-0.00010676,0.0 0010712,0.00012869,0.00053447,-0.00058757,0.00138908,-0.00771959,-0.03 592367,0.00089275,-0.00490932,0.04208632,-0.00111577,-0.00399381,0.007 69878,0.00363850,-0.00003943,0.00615280,0.00098618,-0.00006237,-0.0000 6613,0.00110630,0.00129591,-0.00287237,-0.03823018,0.00122428,-0.04868 137,0.04618009,0.00715256,0.03449810,-0.00007717,0.00053731,0.00097615 ,0.00634807,0.01749997,0.00708383,0.00009915,0.00006519,0.00008808,-0. 00086572,0.00192793,-0.00120372,-0.05403057,-0.05200823,-0.02419142,-0 .01177500,-0.01821903,-0.01161127,0.06112208,0.00037863,-0.00102872,0. 00160175,0.00369171,-0.03574274,-0.01696562,0.00002903,-0.00012103,-0. 00004640,0.00190426,-0.00062650,-0.00368950,-0.04997134,-0.17437430,-0 .06485516,-0.00626845,-0.00186955,-0.00558908,0.05043908,0.21383320,0. 00148381,0.00183473,-0.00351536,0.00045541,-0.01449169,0.00096332,-0.0 0044814,0.00005591,0.00021205,-0.00129480,-0.00353325,0.00747835,-0.02 301343,-0.06570491,-0.07506842,-0.00665448,-0.00795315,0.00380893,0.02 872260,0.08985254,0.06602336,-0.26777851,-0.25860649,0.06554934,-0.045 97685,-0.02667275,0.00092699,0.00560236,-0.00270676,0.00123698,-0.0022 2972,0.00090834,-0.00109559,-0.00272106,-0.00184772,0.00049322,0.00066 658,0.00038675,-0.00102184,-0.00028776,-0.00033609,0.00039773,0.584128 29,-0.24840662,-0.39030642,0.08746421,-0.02548520,0.00097685,-0.002284 35,-0.01638909,-0.03700843,0.01529740,0.00055565,0.00041394,-0.0003949 7,0.00184772,-0.00177679,0.00027043,0.00021855,0.00002901,0.00022122,- 0.00028060,-0.00042350,-0.00026677,0.23118347,0.63839265,0.06299770,0. 08589031,-0.07968777,-0.00279262,-0.00163352,0.00678248,0.00646448,0.0 1719286,0.00071830,-0.00047804,-0.00035873,-0.00010757,0.00049322,-0.0 0027043,0.00034142,0.00005499,0.00019656,-0.00038686,-0.00019335,-0.00 019101,-0.00012975,-0.00524296,-0.16478787,0.19621961,-0.03385345,-0.0 1330400,-0.00214645,-0.00076987,-0.00197822,-0.00127451,0.00031605,-0. 00045364,0.00101177,-0.00040272,-0.00011378,-0.00015040,0.00066658,-0. 00021855,0.00005499,-0.00022711,-0.00009801,0.00000471,0.00006448,0.00 024034,0.00008581,-0.21737243,0.00474797,-0.03711152,0.26335337,-0.028 35552,-0.00358317,-0.00181822,-0.00170700,-0.00032058,0.00374478,-0.00 053447,-0.00058757,-0.00138908,0.00010676,0.00010712,-0.00012869,-0.00 038675,0.00002901,-0.00019656,0.00009801,0.00017960,-0.00026778,-0.000 06892,-0.00011729,0.00014772,0.00771956,-0.03592366,-0.00089276,0.0049 0935,0.04208632,0.00363850,0.00003943,0.00615280,-0.00111577,0.0039938 1,0.00769878,0.00110631,-0.00129591,-0.00287237,0.00098618,0.00006237, -0.00006613,-0.00102184,-0.00022122,-0.00038686,0.00000471,0.00026778, -0.00042058,0.00006355,-0.00005849,0.00026919,-0.03823018,-0.00122428, -0.04868137,0.04618009,-0.00715256,0.03449810,0.00634807,-0.01749996,0 .00708382,-0.00007717,-0.00053731,0.00097615,-0.00086572,-0.00192793,- 0.00120372,0.00009915,-0.00006519,0.00008808,-0.00028776,0.00028060,-0 .00019335,0.00006448,0.00006892,0.00006355,-0.00059751,-0.00010717,0.0 0026560,-0.05403059,0.05200825,-0.02419144,-0.01177500,0.01821903,-0.0 1161127,0.06112210,-0.00369170,-0.03574274,0.01696562,-0.00037863,-0.0 0102872,-0.00160175,-0.00190426,-0.00062650,0.00368949,-0.00002903,-0. 00012103,0.00004640,0.00033609,-0.00042350,0.00019101,-0.00024034,-0.0 0011729,0.00005849,0.00010717,0.00047066,0.00005912,0.04997136,-0.1743 7428,0.06485515,0.00626845,-0.00186954,0.00558908,-0.05043910,0.213833 18,0.00045541,0.01449169,0.00096332,0.00148381,-0.00183473,-0.00351536 ,-0.00129480,0.00353325,0.00747835,-0.00044814,-0.00005591,0.00021205, 0.00039773,0.00026677,-0.00012975,0.00008581,-0.00014772,0.00026919,0. 00026560,-0.00005912,-0.00004146,-0.02301344,0.06570491,-0.07506842,-0 .00665448,0.00795315,0.00380893,0.02872261,-0.08985253,0.06602336||0.0 0000235,0.00002056,-0.00000687,-0.00000235,0.00002056,0.00000687,-0.00 000094,-0.00000883,0.00000331,0.00000094,-0.00000883,-0.00000331,0.000 03456,-0.00001386,-0.00000180,-0.00000912,0.00000391,0.00000066,-0.000 00639,-0.00000178,-0.00000095,-0.00003456,-0.00001386,0.00000180,0.000 00912,0.00000391,-0.00000066,0.00000639,-0.00000178,0.00000095|||@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 13:16:55 2018.