Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8336. 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 26-Jan-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\exercise 1\Other Mark\ Butadiene opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcall freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(-8); 2/9=110/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.71943 0.54318 -0.1524 C -1.53845 -0.47779 0.1023 H -1.08524 1.4699 -0.6037 H -1.21336 -1.40423 0.55492 H -2.59581 -0.45799 -0.11736 C 0.71943 0.54318 0.1524 C 1.53845 -0.47779 -0.1023 H 1.08524 1.4699 0.6037 H 2.59581 -0.45799 0.11736 H 1.21336 -1.40423 -0.55492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0938 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4708 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0811 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0801 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4747 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 124.146 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 114.3747 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 123.4623 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 123.2571 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 113.2793 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 124.146 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 114.3747 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4747 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 123.2571 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.4623 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 113.2793 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -179.4495 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 0.1017 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) -0.2761 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) 179.2751 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 44.6168 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -136.1572 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -136.1572 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 43.0687 calculate D2E/DX2 analytically ! ! D9 D(1,6,7,9) 179.2751 calculate D2E/DX2 analytically ! ! D10 D(1,6,7,10) -0.2761 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 0.1018 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) -179.4495 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.719428 0.543175 -0.152399 2 6 0 -1.538451 -0.477789 0.102303 3 1 0 -1.085242 1.469901 -0.603695 4 1 0 -1.213358 -1.404230 0.554921 5 1 0 -2.595809 -0.457987 -0.117360 6 6 0 0.719428 0.543175 0.152399 7 6 0 1.538451 -0.477789 -0.102303 8 1 0 1.085242 1.469901 0.603695 9 1 0 2.595809 -0.457987 0.117361 10 1 0 1.213358 -1.404230 -0.554921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333431 0.000000 3 H 1.093759 2.120690 0.000000 4 H 2.129942 1.081130 3.101521 0.000000 5 H 2.127054 1.080116 2.497016 1.805134 0.000000 6 C 1.470785 2.478486 2.165025 2.773098 3.473599 7 C 2.478486 3.083697 3.305852 2.977027 4.134335 8 H 2.165025 3.305852 2.483705 3.680567 4.217441 9 H 3.473599 4.134335 4.217441 3.949252 5.196921 10 H 2.773098 2.977027 3.680567 2.668464 3.949252 6 7 8 9 10 6 C 0.000000 7 C 1.333431 0.000000 8 H 1.093759 2.120690 0.000000 9 H 2.127054 1.080116 2.497015 0.000000 10 H 2.129942 1.081130 3.101521 1.805134 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 0.136403 0.722631 0.543175 2 6 0 -0.136403 1.535803 -0.477789 3 1 0 0.579474 1.098366 1.469901 4 1 0 -0.581699 1.200750 -1.404230 5 1 0 0.059752 2.597774 -0.457987 6 6 0 -0.136403 -0.722631 0.543175 7 6 0 0.136403 -1.535803 -0.477789 8 1 0 -0.579474 -1.098366 1.469901 9 1 0 -0.059752 -2.597774 -0.457987 10 1 0 0.581699 -1.200750 -1.404230 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5157527 5.5941395 4.6172812 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.257765022191 1.365575560781 1.026451992230 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 -0.257764896241 2.902247469543 -0.902890359305 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 1.095047060071 2.075610905440 2.777710332455 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 -1.099251456032 2.269089314395 -2.653610127582 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 H5 Shell 5 S 6 bf 11 - 11 0.112914178096 4.909080590207 -0.865470002422 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 C6 Shell 6 SP 6 bf 12 - 15 -0.257765022191 -1.365575560781 1.026451992230 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 C7 Shell 7 SP 6 bf 16 - 19 0.257764896241 -2.902247469543 -0.902890359305 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 H8 Shell 8 S 6 bf 20 - 20 -1.095047060071 -2.075610905440 2.777710332455 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 H9 Shell 9 S 6 bf 21 - 21 -0.112914178096 -4.909080590207 -0.865470002422 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 1.099251456032 -2.269089314395 -2.653610127582 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 70.6104252479 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) = 0.464522458333E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -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=871908. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=3.62D-01 Max=3.18D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=4.15D-02 Max=2.31D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=7.13D-03 Max=3.10D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=8.51D-04 Max=3.60D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=7.12D-05 Max=2.78D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=8.84D-06 Max=2.98D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 18 RMS=9.67D-07 Max=3.43D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 8 RMS=1.52D-07 Max=4.84D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-08 Max=6.59D-08 NDo= 18 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=8.73D-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 -- -1.03431 -0.94201 -0.80281 -0.68313 -0.61422 Alpha occ. eigenvalues -- -0.54481 -0.53673 -0.47186 -0.43498 -0.41330 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06358 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80281 -0.68313 -0.61422 1 1 C 1S 0.50840 0.32405 -0.28403 0.30965 -0.00225 2 1PX -0.03853 -0.01873 -0.01729 0.12639 0.11152 3 1PY -0.05506 0.22595 0.23213 0.14877 0.29370 4 1PZ -0.08923 -0.10312 -0.23129 0.13394 0.30505 5 2 C 1S 0.36781 0.47758 0.37313 -0.22775 0.04129 6 1PX 0.02464 0.02830 -0.02119 0.12058 0.08699 7 1PY -0.11635 -0.02796 0.10560 -0.12685 0.35014 8 1PZ 0.10337 0.09705 -0.13104 0.29617 0.14093 9 3 H 1S 0.18136 0.13799 -0.19871 0.27758 0.26569 10 4 H 1S 0.14536 0.17417 0.22755 -0.26517 -0.14757 11 5 H 1S 0.12216 0.21093 0.22888 -0.17461 0.25328 12 6 C 1S 0.50840 -0.32405 -0.28403 -0.30965 -0.00225 13 1PX 0.03853 -0.01873 0.01729 0.12639 -0.11152 14 1PY 0.05506 0.22595 -0.23213 0.14877 -0.29370 15 1PZ -0.08923 0.10312 -0.23129 -0.13394 0.30505 16 7 C 1S 0.36781 -0.47758 0.37313 0.22775 0.04129 17 1PX -0.02464 0.02830 0.02119 0.12058 -0.08699 18 1PY 0.11635 -0.02796 -0.10560 -0.12685 -0.35014 19 1PZ 0.10337 -0.09705 -0.13104 -0.29617 0.14093 20 8 H 1S 0.18136 -0.13799 -0.19871 -0.27758 0.26569 21 9 H 1S 0.12216 -0.21093 0.22888 0.17461 0.25328 22 10 H 1S 0.14536 -0.17417 0.22755 0.26517 -0.14757 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53673 -0.47186 -0.43498 -0.41330 1 1 C 1S 0.00865 -0.05361 -0.08177 -0.05076 -0.02543 2 1PX -0.00706 0.24884 -0.25133 0.10234 0.39140 3 1PY 0.31046 -0.03861 0.05482 0.40305 -0.07692 4 1PZ -0.30630 0.24127 -0.20663 0.14845 -0.32690 5 2 C 1S -0.01895 -0.01249 0.01537 0.00805 0.04586 6 1PX 0.16923 0.14128 0.08205 -0.12056 0.43044 7 1PY -0.15277 0.45164 0.19407 -0.31358 -0.13349 8 1PZ 0.40261 -0.07157 0.38438 -0.11571 -0.06729 9 3 H 1S -0.11288 0.17838 -0.25735 0.23391 -0.14542 10 4 H 1S -0.27098 -0.09241 -0.31057 0.21707 -0.04649 11 5 H 1S -0.09524 0.32548 0.17142 -0.27260 -0.01838 12 6 C 1S 0.00865 0.05361 0.08177 -0.05076 0.02543 13 1PX 0.00706 0.24884 -0.25133 -0.10234 0.39140 14 1PY -0.31046 -0.03861 0.05482 -0.40305 -0.07692 15 1PZ -0.30630 -0.24127 0.20663 0.14845 0.32690 16 7 C 1S -0.01895 0.01249 -0.01537 0.00805 -0.04586 17 1PX -0.16923 0.14128 0.08205 0.12056 0.43044 18 1PY 0.15277 0.45164 0.19407 0.31358 -0.13349 19 1PZ 0.40261 0.07157 -0.38438 -0.11571 0.06729 20 8 H 1S -0.11288 -0.17838 0.25735 0.23391 0.14542 21 9 H 1S -0.09524 -0.32548 -0.17142 -0.27260 0.01838 22 10 H 1S -0.27098 0.09241 0.31057 0.21707 0.04649 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06358 0.15998 0.19575 1 1 C 1S 0.00548 0.00902 0.00689 -0.27190 -0.03600 2 1PX 0.41895 -0.41521 0.49497 0.10866 -0.20235 3 1PY -0.06302 0.07696 -0.08056 0.57867 0.04082 4 1PZ -0.11076 0.16887 -0.21634 0.02101 -0.35053 5 2 C 1S -0.02272 -0.02400 -0.03305 0.00369 -0.08191 6 1PX 0.49504 0.48200 -0.41217 0.02768 -0.09089 7 1PY -0.05965 -0.06609 0.09733 0.13666 0.01565 8 1PZ -0.23499 -0.23141 0.13225 0.00091 -0.29743 9 3 H 1S 0.06062 0.04701 0.06013 -0.05916 0.39828 10 4 H 1S 0.00859 -0.00158 -0.00259 0.09531 -0.25142 11 5 H 1S 0.01038 0.00735 0.01034 -0.21661 0.08777 12 6 C 1S 0.00548 -0.00902 0.00689 0.27190 -0.03600 13 1PX -0.41895 -0.41521 -0.49497 0.10866 0.20235 14 1PY 0.06302 0.07696 0.08056 0.57867 -0.04082 15 1PZ -0.11076 -0.16887 -0.21634 -0.02101 -0.35053 16 7 C 1S -0.02272 0.02400 -0.03305 -0.00369 -0.08191 17 1PX -0.49504 0.48200 0.41217 0.02768 0.09089 18 1PY 0.05965 -0.06609 -0.09733 0.13666 -0.01565 19 1PZ -0.23499 0.23141 0.13225 -0.00091 -0.29743 20 8 H 1S 0.06062 -0.04701 0.06013 0.05916 0.39828 21 9 H 1S 0.01038 -0.00735 0.01034 0.21661 0.08777 22 10 H 1S 0.00859 0.00158 -0.00259 -0.09531 -0.25142 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 -0.24503 0.39095 0.26638 -0.04279 -0.23199 2 1PX -0.07981 -0.03609 -0.04847 0.08333 -0.00413 3 1PY 0.04633 0.15098 0.17497 0.22430 -0.20522 4 1PZ -0.29882 -0.22511 -0.14653 0.12023 0.03912 5 2 C 1S 0.07940 -0.19045 -0.09227 -0.17748 0.40723 6 1PX -0.10612 -0.12099 0.03492 -0.09577 0.05396 7 1PY -0.08206 0.22416 0.44339 -0.37281 0.12049 8 1PZ -0.18259 -0.36079 -0.12674 -0.07865 0.09204 9 3 H 1S 0.43700 -0.15065 -0.10877 -0.14942 0.18363 10 4 H 1S -0.30250 -0.13342 0.13410 -0.08341 -0.15107 11 5 H 1S 0.04511 -0.02371 -0.34986 0.45971 -0.39273 12 6 C 1S 0.24503 -0.39095 0.26638 0.04279 -0.23199 13 1PX -0.07981 -0.03609 0.04847 0.08333 0.00413 14 1PY 0.04633 0.15098 -0.17497 0.22430 0.20522 15 1PZ 0.29882 0.22511 -0.14653 -0.12023 0.03912 16 7 C 1S -0.07940 0.19045 -0.09227 0.17748 0.40723 17 1PX -0.10612 -0.12099 -0.03492 -0.09577 -0.05396 18 1PY -0.08206 0.22416 -0.44339 -0.37281 -0.12049 19 1PZ 0.18259 0.36079 -0.12674 0.07865 0.09204 20 8 H 1S -0.43700 0.15065 -0.10877 0.14942 0.18363 21 9 H 1S -0.04511 0.02371 -0.34986 -0.45971 -0.39273 22 10 H 1S 0.30250 0.13342 0.13410 0.08341 -0.15107 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17901 -0.01337 2 1PX -0.10694 -0.08105 3 1PY -0.11460 0.01913 4 1PZ -0.15713 -0.28333 5 2 C 1S -0.20173 -0.37800 6 1PX 0.14446 0.06729 7 1PY 0.08156 0.06828 8 1PZ 0.30181 0.14906 9 3 H 1S 0.27948 0.20740 10 4 H 1S 0.42505 0.40847 11 5 H 1S 0.02469 0.16869 12 6 C 1S -0.17901 0.01337 13 1PX 0.10694 -0.08105 14 1PY 0.11460 0.01913 15 1PZ -0.15713 0.28333 16 7 C 1S -0.20173 0.37800 17 1PX -0.14446 0.06729 18 1PY -0.08156 0.06828 19 1PZ 0.30181 -0.14906 20 8 H 1S 0.27948 -0.20740 21 9 H 1S 0.02469 -0.16869 22 10 H 1S 0.42505 -0.40847 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.02488 0.98974 3 1PY 0.01224 0.00919 0.97916 4 1PZ 0.05836 0.03057 0.02734 1.03796 5 2 C 1S 0.32541 -0.10266 0.29821 -0.39588 1.11920 6 1PX 0.09985 0.80140 -0.03542 -0.41134 -0.01077 7 1PY -0.32138 -0.03689 -0.11605 0.39602 0.03911 8 1PZ 0.38959 -0.40855 0.38690 -0.19085 -0.05133 9 3 H 1S 0.56275 0.32171 0.27999 0.68022 -0.00798 10 4 H 1S 0.00429 0.00363 -0.01136 0.01451 0.55357 11 5 H 1S -0.01424 0.00280 0.00125 0.00991 0.55679 12 6 C 1S 0.26147 -0.09643 -0.46308 -0.02296 -0.00453 13 1PX 0.09643 0.18870 -0.16487 -0.01907 -0.00435 14 1PY 0.46308 -0.16487 -0.64476 -0.02282 -0.01091 15 1PZ -0.02296 0.01907 0.02282 0.09259 0.00785 16 7 C 1S -0.00453 0.00435 0.01091 0.00785 -0.01059 17 1PX -0.01474 -0.01052 -0.00351 -0.03005 0.03193 18 1PY -0.01872 0.02031 0.02917 -0.00244 -0.01207 19 1PZ 0.00049 0.01201 0.00689 -0.01073 0.01821 20 8 H 1S -0.02063 -0.01688 0.02933 0.01342 0.03269 21 9 H 1S 0.05261 -0.01598 -0.07846 -0.00600 0.00386 22 10 H 1S -0.01915 0.00330 0.02856 0.00012 0.00229 6 7 8 9 10 6 1PX 1.04833 7 1PY 0.02792 1.09769 8 1PZ 0.02851 0.04650 1.06591 9 3 H 1S -0.01328 0.00436 -0.02166 0.85877 10 4 H 1S -0.33489 -0.27754 -0.68618 0.08890 0.84622 11 5 H 1S 0.15825 0.79404 0.04336 -0.02232 -0.00047 12 6 C 1S 0.01474 0.01872 0.00049 -0.02063 -0.01915 13 1PX -0.01052 0.02031 -0.01201 0.01688 -0.00330 14 1PY -0.00351 0.02917 -0.00689 -0.02933 -0.02856 15 1PZ 0.03005 0.00244 -0.01073 0.01342 0.00012 16 7 C 1S -0.03193 0.01207 0.01821 0.03269 0.00229 17 1PX -0.13910 -0.00318 0.09517 -0.07127 -0.00749 18 1PY -0.00318 0.00763 -0.00260 0.03948 0.00941 19 1PZ -0.09517 0.00260 0.04777 0.00354 -0.00111 20 8 H 1S 0.07127 -0.03948 0.00354 -0.00238 0.00638 21 9 H 1S 0.01005 -0.00184 -0.00701 -0.01134 -0.00279 22 10 H 1S 0.00749 -0.00941 -0.00111 0.00638 0.01500 11 12 13 14 15 11 5 H 1S 0.85116 12 6 C 1S 0.05261 1.10586 13 1PX 0.01598 -0.02488 0.98974 14 1PY 0.07846 -0.01224 0.00919 0.97916 15 1PZ -0.00600 0.05836 -0.03057 -0.02734 1.03796 16 7 C 1S 0.00386 0.32541 0.10266 -0.29821 -0.39588 17 1PX -0.01005 -0.09985 0.80140 -0.03542 0.41134 18 1PY 0.00184 0.32138 -0.03689 -0.11605 -0.39602 19 1PZ -0.00701 0.38959 0.40855 -0.38690 -0.19085 20 8 H 1S -0.01134 0.56275 -0.32171 -0.27999 0.68022 21 9 H 1S 0.00861 -0.01424 -0.00280 -0.00125 0.00991 22 10 H 1S -0.00279 0.00429 -0.00363 0.01136 0.01451 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX 0.01077 1.04833 18 1PY -0.03911 0.02792 1.09769 19 1PZ -0.05133 -0.02851 -0.04650 1.06591 20 8 H 1S -0.00798 0.01328 -0.00436 -0.02166 0.85877 21 9 H 1S 0.55679 -0.15825 -0.79404 0.04336 -0.02232 22 10 H 1S 0.55357 0.33489 0.27754 -0.68618 0.08890 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.98974 3 1PY 0.00000 0.00000 0.97916 4 1PZ 0.00000 0.00000 0.00000 1.03796 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1.04833 7 1PY 0.00000 1.09769 8 1PZ 0.00000 0.00000 1.06591 9 3 H 1S 0.00000 0.00000 0.00000 0.85877 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85116 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.98974 14 1PY 0.00000 0.00000 0.00000 0.97916 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.03796 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 1.11920 17 1PX 0.00000 1.04833 18 1PY 0.00000 0.00000 1.09769 19 1PZ 0.00000 0.00000 0.00000 1.06591 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 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 0.98974 3 1PY 0.97916 4 1PZ 1.03796 5 2 C 1S 1.11920 6 1PX 1.04833 7 1PY 1.09769 8 1PZ 1.06591 9 3 H 1S 0.85877 10 4 H 1S 0.84622 11 5 H 1S 0.85116 12 6 C 1S 1.10586 13 1PX 0.98974 14 1PY 0.97916 15 1PZ 1.03796 16 7 C 1S 1.11920 17 1PX 1.04833 18 1PY 1.09769 19 1PZ 1.06591 20 8 H 1S 0.85877 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 4.112715 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331136 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858768 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.846219 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112715 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.331136 0.000000 0.000000 0.000000 8 H 0.000000 0.858768 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846219 Mulliken charges: 1 1 C -0.112715 2 C -0.331136 3 H 0.141232 4 H 0.153781 5 H 0.148838 6 C -0.112715 7 C -0.331136 8 H 0.141232 9 H 0.148838 10 H 0.153781 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028517 2 C -0.028517 6 C 0.028517 7 C -0.028517 APT charges: 1 1 C -0.085372 2 C -0.427456 3 H 0.149130 4 H 0.168163 5 H 0.195526 6 C -0.085372 7 C -0.427456 8 H 0.149130 9 H 0.195526 10 H 0.168163 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063758 2 C -0.063767 6 C 0.063758 7 C -0.063767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1428 Tot= 0.1428 N-N= 7.061042524786D+01 E-N=-1.143412742189D+02 KE=-1.311231073557D+01 Symmetry A KE=-7.239415453716D+00 Symmetry B KE=-5.872895281855D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034307 -1.013616 2 O -0.942013 -0.919942 3 O -0.802808 -0.789230 4 O -0.683132 -0.673590 5 O -0.614218 -0.577703 6 O -0.544807 -0.475374 7 O -0.536735 -0.498313 8 O -0.471864 -0.460879 9 O -0.434984 -0.423347 10 O -0.413300 -0.383723 11 O -0.359012 -0.340438 12 V 0.019450 -0.241443 13 V 0.063577 -0.213484 14 V 0.159980 -0.164497 15 V 0.195753 -0.190135 16 V 0.210837 -0.215649 17 V 0.214462 -0.145263 18 V 0.217531 -0.160813 19 V 0.232870 -0.178397 20 V 0.233341 -0.205518 21 V 0.235904 -0.192329 22 V 0.242623 -0.195016 Total kinetic energy from orbitals=-1.311231073557D+01 Exact polarizability: 11.395 -4.067 50.041 0.000 0.000 36.600 Approx polarizability: 7.275 -2.109 30.285 0.000 0.000 29.164 Calling FoFJK, ICntrl= 100127 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 -0.000004455 -0.000005818 0.000005802 2 6 0.000001849 0.000006796 -0.000002117 3 1 0.000002134 0.000004058 -0.000002465 4 1 0.000000811 -0.000003725 -0.000000098 5 1 -0.000001719 -0.000001311 0.000000635 6 6 0.000004455 -0.000005818 -0.000005802 7 6 -0.000001849 0.000006796 0.000002117 8 1 -0.000002134 0.000004058 0.000002465 9 1 0.000001719 -0.000001311 -0.000000635 10 1 -0.000000811 -0.000003725 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006796 RMS 0.000003542 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004693 RMS 0.000002183 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10478 Eigenvalues --- 0.10541 0.10952 0.11244 0.13355 0.14011 Eigenvalues --- 0.26894 0.26927 0.27510 0.27647 0.28096 Eigenvalues --- 0.28164 0.42687 0.77717 0.78880 RFO step: Lambda= 0.00000000D+00 EMin= 9.17285085D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039015 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.35D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R2 2.06691 0.00000 0.00000 0.00002 0.00002 2.06692 R3 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R4 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R5 2.04112 0.00000 0.00000 0.00000 0.00000 2.04113 R6 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R7 2.06691 0.00000 0.00000 0.00002 0.00002 2.06692 R8 2.04112 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 A1 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A2 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 A3 1.99622 0.00000 0.00000 -0.00004 -0.00004 1.99617 A4 2.15482 0.00000 0.00000 0.00000 0.00000 2.15483 A5 2.15124 0.00000 0.00000 0.00002 0.00002 2.15126 A6 1.97710 0.00000 0.00000 -0.00002 -0.00002 1.97708 A7 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 A8 1.99622 0.00000 0.00000 -0.00004 -0.00004 1.99617 A9 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A10 2.15124 0.00000 0.00000 0.00002 0.00002 2.15126 A11 2.15482 0.00000 0.00000 0.00000 0.00000 2.15483 A12 1.97710 0.00000 0.00000 -0.00002 -0.00002 1.97708 D1 -3.13198 0.00000 0.00000 -0.00005 -0.00005 -3.13203 D2 0.00178 0.00000 0.00000 -0.00004 -0.00004 0.00174 D3 -0.00482 0.00000 0.00000 -0.00002 -0.00002 -0.00484 D4 3.12894 0.00000 0.00000 -0.00001 -0.00001 3.12893 D5 0.77871 0.00000 0.00000 -0.00073 -0.00073 0.77798 D6 -2.37639 0.00000 0.00000 -0.00070 -0.00070 -2.37710 D7 -2.37639 0.00000 0.00000 -0.00070 -0.00070 -2.37710 D8 0.75169 0.00000 0.00000 -0.00068 -0.00068 0.75101 D9 3.12894 0.00000 0.00000 -0.00001 -0.00001 3.12893 D10 -0.00482 0.00000 0.00000 -0.00002 -0.00002 -0.00484 D11 0.00178 0.00000 0.00000 -0.00004 -0.00004 0.00174 D12 -3.13198 0.00000 0.00000 -0.00005 -0.00005 -3.13203 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001018 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-1.665032D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4708 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0811 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0801 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4747 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.146 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.3747 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.4623 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.2571 -DE/DX = 0.0 ! ! A6 A(4,2,5) 113.2793 -DE/DX = 0.0 ! ! A7 A(1,6,7) 124.146 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.3747 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4747 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.2571 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.4623 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.2793 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -179.4495 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.1017 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -0.2761 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 179.2751 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 44.6168 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -136.1572 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -136.1572 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 43.0687 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) 179.2751 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) -0.2761 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.1017 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.4495 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719428 0.543175 -0.152399 2 6 0 -1.538451 -0.477789 0.102303 3 1 0 -1.085242 1.469901 -0.603695 4 1 0 -1.213358 -1.404230 0.554921 5 1 0 -2.595809 -0.457987 -0.117360 6 6 0 0.719428 0.543175 0.152399 7 6 0 1.538451 -0.477789 -0.102303 8 1 0 1.085242 1.469901 0.603695 9 1 0 2.595809 -0.457987 0.117360 10 1 0 1.213358 -1.404230 -0.554921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333431 0.000000 3 H 1.093759 2.120690 0.000000 4 H 2.129942 1.081130 3.101521 0.000000 5 H 2.127054 1.080116 2.497016 1.805134 0.000000 6 C 1.470785 2.478486 2.165025 2.773098 3.473599 7 C 2.478486 3.083697 3.305852 2.977027 4.134335 8 H 2.165025 3.305852 2.483705 3.680567 4.217441 9 H 3.473599 4.134335 4.217441 3.949252 5.196921 10 H 2.773098 2.977027 3.680567 2.668464 3.949252 6 7 8 9 10 6 C 0.000000 7 C 1.333431 0.000000 8 H 1.093759 2.120690 0.000000 9 H 2.127054 1.080116 2.497016 0.000000 10 H 2.129942 1.081130 3.101521 1.805134 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 0.136403 0.722631 0.543175 2 6 0 -0.136403 1.535803 -0.477789 3 1 0 0.579474 1.098366 1.469901 4 1 0 -0.581699 1.200750 -1.404230 5 1 0 0.059752 2.597774 -0.457987 6 6 0 -0.136403 -0.722631 0.543175 7 6 0 0.136403 -1.535803 -0.477789 8 1 0 -0.579474 -1.098366 1.469901 9 1 0 -0.059752 -2.597774 -0.457987 10 1 0 0.581699 -1.200750 -1.404230 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5157527 5.5941395 4.6172812 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -2.7416 -0.6220 -0.1901 0.3935 0.9634 1.9450 Low frequencies --- 77.8497 281.9737 431.2804 Diagonal vibrational polarizability: 5.6563380 1.7908750 2.9986592 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 -- 77.8497 281.9737 431.2804 Red. masses -- 1.6805 2.2345 1.3834 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1994 0.7318 7.4245 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 -0.06 -0.08 0.01 -0.08 -0.07 -0.05 -0.07 2 6 -0.08 0.07 0.06 0.02 0.20 0.05 0.04 0.04 -0.02 3 1 0.44 -0.14 -0.17 -0.24 -0.03 0.04 0.20 -0.12 -0.16 4 1 -0.40 0.17 0.18 0.22 0.39 -0.11 -0.30 0.27 0.07 5 1 0.07 0.04 0.05 -0.07 0.22 0.35 0.49 -0.03 -0.02 6 6 -0.11 0.02 -0.06 0.08 -0.01 -0.08 -0.07 -0.05 0.07 7 6 0.08 -0.07 0.06 -0.02 -0.20 0.05 0.04 0.04 0.02 8 1 -0.44 0.14 -0.17 0.24 0.03 0.04 0.20 -0.12 0.16 9 1 -0.07 -0.04 0.05 0.07 -0.22 0.35 0.49 -0.03 0.02 10 1 0.40 -0.17 0.18 -0.22 -0.39 -0.11 -0.30 0.27 -0.07 4 5 6 B A A Frequencies -- 601.7323 675.1800 915.3957 Red. masses -- 1.7106 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8420 0.5704 5.0008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.14 0.11 -0.02 -0.02 0.02 0.08 0.01 2 6 0.02 -0.05 0.03 0.00 -0.02 0.02 0.03 0.12 0.01 3 1 0.07 -0.02 0.12 0.08 -0.08 0.01 -0.03 -0.02 0.06 4 1 -0.27 -0.27 0.24 0.36 -0.15 -0.12 -0.02 -0.36 0.16 5 1 0.29 -0.11 -0.38 -0.52 0.07 0.17 -0.16 0.13 -0.52 6 6 -0.03 0.08 -0.14 -0.11 0.02 -0.02 -0.02 -0.08 0.01 7 6 0.02 -0.05 -0.03 0.00 0.02 0.02 -0.03 -0.12 0.01 8 1 0.07 -0.02 -0.12 -0.08 0.08 0.01 0.03 0.02 0.06 9 1 0.29 -0.11 0.38 0.52 -0.07 0.17 0.16 -0.13 -0.52 10 1 -0.27 -0.27 -0.24 -0.36 0.15 -0.12 0.02 0.36 0.16 7 8 9 B A B Frequencies -- 935.3213 972.9344 1038.6782 Red. masses -- 1.1660 1.3853 1.5462 Frc consts -- 0.6010 0.7726 0.9828 IR Inten -- 28.9771 4.8001 38.7533 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.02 -0.11 0.04 0.05 0.00 0.07 0.08 2 6 -0.03 -0.01 0.00 0.02 0.01 -0.02 -0.04 -0.10 -0.03 3 1 -0.54 0.19 0.19 0.60 -0.03 -0.26 0.19 0.20 -0.08 4 1 -0.22 0.14 0.05 0.20 0.00 -0.10 0.08 0.34 -0.20 5 1 0.23 -0.05 0.03 -0.08 0.03 0.02 0.20 -0.11 0.42 6 6 0.07 -0.01 0.02 0.11 -0.04 0.05 0.00 0.07 -0.08 7 6 -0.03 -0.01 0.00 -0.02 -0.01 -0.02 -0.04 -0.10 0.03 8 1 -0.54 0.19 -0.19 -0.60 0.03 -0.26 0.19 0.20 0.08 9 1 0.23 -0.05 -0.03 0.08 -0.03 0.02 0.20 -0.11 -0.42 10 1 -0.22 0.14 -0.05 -0.20 0.00 -0.10 0.08 0.34 0.20 10 11 12 A B A Frequencies -- 1045.1564 1046.8477 1136.8723 Red. masses -- 1.3422 1.3380 1.6111 Frc consts -- 0.8638 0.8639 1.2269 IR Inten -- 18.1264 134.7712 0.0668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.03 0.01 0.02 0.09 0.11 0.06 2 6 0.11 -0.02 -0.04 0.10 -0.03 -0.05 -0.02 0.02 -0.05 3 1 -0.02 0.02 0.00 -0.04 0.02 0.02 -0.01 0.61 -0.11 4 1 -0.46 0.08 0.19 -0.46 0.12 0.18 0.00 0.27 -0.12 5 1 -0.43 0.08 0.18 -0.42 0.07 0.21 -0.01 0.04 0.04 6 6 0.03 0.00 0.01 -0.03 0.01 -0.02 -0.09 -0.11 0.06 7 6 -0.11 0.02 -0.04 0.10 -0.03 0.05 0.02 -0.02 -0.05 8 1 0.02 -0.02 0.00 -0.04 0.02 -0.02 0.01 -0.61 -0.11 9 1 0.43 -0.08 0.18 -0.42 0.07 -0.21 0.01 -0.04 0.04 10 1 0.46 -0.08 0.19 -0.46 0.12 -0.18 0.00 -0.27 -0.12 13 14 15 B A B Frequencies -- 1259.3406 1285.9399 1328.6364 Red. masses -- 1.1427 1.3863 1.0873 Frc consts -- 1.0677 1.3506 1.1309 IR Inten -- 0.3133 0.2116 10.9226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.01 -0.03 -0.10 -0.05 0.00 -0.03 0.03 2 6 0.03 0.01 0.05 0.02 0.02 0.06 0.01 -0.02 0.03 3 1 0.02 0.60 -0.28 0.00 0.50 -0.29 0.02 0.14 -0.04 4 1 0.01 -0.19 0.12 0.03 -0.33 0.16 0.03 0.46 -0.15 5 1 0.02 0.00 0.05 0.04 -0.01 0.08 -0.18 0.02 -0.46 6 6 -0.03 -0.04 0.01 0.03 0.10 -0.05 0.00 -0.03 -0.03 7 6 0.03 0.01 -0.05 -0.02 -0.02 0.06 0.01 -0.02 -0.03 8 1 0.02 0.60 0.28 0.00 -0.50 -0.29 0.02 0.14 0.04 9 1 0.02 0.00 -0.05 -0.04 0.01 0.08 -0.18 0.02 0.46 10 1 0.01 -0.19 -0.12 -0.03 0.33 0.16 0.03 0.46 0.15 16 17 18 A B A Frequencies -- 1350.5114 1778.3961 1789.4531 Red. masses -- 1.2726 8.4047 9.0937 Frc consts -- 1.3675 15.6613 17.1566 IR Inten -- 24.4705 2.3393 0.9394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.00 -0.07 0.27 -0.33 0.05 -0.37 0.28 2 6 0.02 -0.03 0.06 0.08 -0.24 0.30 -0.08 0.24 -0.29 3 1 0.00 0.09 -0.06 -0.10 -0.24 -0.06 0.09 -0.01 0.20 4 1 0.03 0.43 -0.12 0.10 0.11 0.16 -0.07 -0.11 -0.18 5 1 -0.20 0.01 -0.49 -0.08 -0.20 -0.03 0.02 0.19 -0.01 6 6 0.02 0.08 0.00 -0.07 0.27 0.33 -0.05 0.37 0.28 7 6 -0.02 0.03 0.06 0.08 -0.24 -0.30 0.08 -0.24 -0.29 8 1 0.00 -0.09 -0.06 -0.10 -0.24 0.06 -0.09 0.01 0.20 9 1 0.20 -0.01 -0.49 -0.08 -0.20 0.03 -0.02 -0.19 -0.01 10 1 -0.03 -0.43 -0.12 0.10 0.11 -0.16 0.07 0.11 -0.18 19 20 21 B A B Frequencies -- 2721.5877 2723.6218 2746.5804 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7146 4.7346 4.8129 IR Inten -- 34.3879 0.0497 73.6834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.01 0.00 0.02 -0.02 -0.02 -0.04 2 6 0.02 0.04 0.03 -0.02 -0.04 -0.03 -0.01 -0.03 -0.02 3 1 0.16 0.13 0.33 -0.14 -0.12 -0.29 0.24 0.20 0.50 4 1 -0.18 -0.11 -0.38 0.18 0.11 0.39 0.10 0.06 0.21 5 1 -0.06 -0.39 0.02 0.07 0.42 -0.02 0.05 0.30 -0.01 6 6 -0.01 -0.01 0.02 -0.01 0.00 0.02 -0.02 -0.02 0.04 7 6 0.02 0.04 -0.03 0.02 0.04 -0.03 -0.01 -0.03 0.02 8 1 0.16 0.13 -0.33 0.14 0.12 -0.29 0.24 0.20 -0.50 9 1 -0.06 -0.39 -0.02 -0.07 -0.42 -0.02 0.05 0.30 0.01 10 1 -0.18 -0.11 0.38 -0.18 -0.11 0.39 0.10 0.06 -0.21 22 23 24 A B A Frequencies -- 2752.6407 2784.5777 2790.6111 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8453 4.8196 4.8381 IR Inten -- 128.3191 140.9039 74.7521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 -0.02 0.01 -0.03 0.04 -0.01 0.03 -0.04 3 1 0.25 0.21 0.53 -0.02 -0.01 -0.04 0.01 0.00 0.02 4 1 0.09 0.05 0.20 -0.20 -0.15 -0.42 0.20 0.15 0.43 5 1 0.04 0.24 -0.01 0.09 0.49 0.01 -0.09 -0.49 -0.01 6 6 0.02 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.03 -0.02 0.01 -0.03 -0.04 0.01 -0.03 -0.04 8 1 -0.25 -0.21 0.53 -0.02 -0.01 0.04 -0.01 0.00 0.02 9 1 -0.04 -0.24 -0.01 0.09 0.49 -0.01 0.09 0.49 -0.01 10 1 -0.09 -0.05 0.20 -0.20 -0.15 0.42 -0.20 -0.15 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 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 -- 83.87999 322.61283 390.86665 X -0.02879 0.00000 0.99959 Y 0.99959 0.00000 0.02879 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.03259 0.26848 0.22159 Rotational constants (GHZ): 21.51575 5.59414 4.61728 Zero-point vibrational energy 206183.1 (Joules/Mol) 49.27894 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.01 405.70 620.52 865.76 971.43 (Kelvin) 1317.05 1345.72 1399.83 1494.42 1503.75 1506.18 1635.70 1811.91 1850.18 1911.61 1943.08 2558.71 2574.62 3915.75 3918.68 3951.71 3960.43 4006.38 4015.06 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= 0.051967 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= 0.098419 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 68.245 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 7.865 Vibration 1 0.599 1.964 3.944 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 0.125026D-23 -23.903001 -55.038693 Total V=0 0.165451D+13 12.218669 28.134524 Vib (Bot) 0.434897D-35 -35.361614 -81.423124 Vib (Bot) 1 0.264627D+01 0.422634 0.973151 Vib (Bot) 2 0.681131D+00 -0.166769 -0.384000 Vib (Bot) 3 0.403600D+00 -0.394049 -0.907332 Vib (Bot) 4 0.247708D+00 -0.606061 -1.395506 Vib (V=0) 0.575514D+01 0.760056 1.750094 Vib (V=0) 1 0.319309D+01 0.504211 1.160990 Vib (V=0) 2 0.134495D+01 0.128706 0.296356 Vib (V=0) 3 0.114257D+01 0.057882 0.133278 Vib (V=0) 4 0.105800D+01 0.024484 0.056376 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.184078D+05 4.265001 9.820527 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004455 -0.000005818 0.000005802 2 6 0.000001849 0.000006796 -0.000002117 3 1 0.000002134 0.000004058 -0.000002465 4 1 0.000000811 -0.000003725 -0.000000098 5 1 -0.000001719 -0.000001311 0.000000635 6 6 0.000004455 -0.000005818 -0.000005802 7 6 -0.000001849 0.000006796 0.000002117 8 1 -0.000002134 0.000004058 0.000002465 9 1 0.000001719 -0.000001311 -0.000000635 10 1 -0.000000811 -0.000003725 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006796 RMS 0.000003542 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C4H6|CSW14|26-Jan-2017|0| |# opt=calcall freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,-0.719428,0.543175,-0.152399| C,-1.538451,-0.477789,0.102303|H,-1.085242,1.469901,-0.603695|H,-1.213 358,-1.40423,0.554921|H,-2.595809,-0.457987,-0.11736|C,0.719428,0.5431 75,0.1523990667|C,1.538451,-0.477789,-0.1023029333|H,1.085242,1.469901 ,0.6036950667|H,2.595809,-0.457987,0.1173600667|H,1.213358,-1.40423,-0 .5549209333||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464522|RMSD=4.74 7e-009|RMSF=3.542e-006|ZeroPoint=0.078531|Thermal=0.083448|Dipole=0.,0 .0561978,0.|DipoleDeriv=0.0630851,0.0163772,0.0055769,-0.0050309,-0.19 04831,0.0144182,0.0100297,-0.0146884,-0.1287168,-0.5077218,0.0113802,- 0.004989,-0.0562174,-0.3631675,-0.0013243,0.0149771,0.0097827,-0.41147 87,0.067249,-0.0594305,-0.0002115,-0.0213433,0.2113109,-0.0254487,-0.0 047581,-0.0565868,0.1688289,0.082266,-0.0412694,0.0131667,0.0644805,0. 2183797,-0.0243064,-0.0491587,-0.0269979,0.2038442,0.2951081,0.0376561 ,-0.0135431,-0.0289435,0.1239494,0.0215621,0.0289149,0.031768,0.167520 3,0.0630851,-0.0163772,0.0055769,0.0050309,-0.1904831,-0.0144182,0.010 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5,0.08993927,0.06612111||0.00000446,0.00000582,-0.00000580,-0.00000185 ,-0.00000680,0.00000212,-0.00000213,-0.00000406,0.00000246,-0.00000081 ,0.00000373,0.00000010,0.00000172,0.00000131,-0.00000063,-0.00000446,0 .00000582,0.00000580,0.00000185,-0.00000680,-0.00000212,0.00000213,-0. 00000406,-0.00000246,-0.00000172,0.00000131,0.00000063,0.00000081,0.00 000373,-0.00000010|||@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. 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 26 15:48:10 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\exercise 1\Other Mark\Butadiene opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.719428,0.543175,-0.152399 C,0,-1.538451,-0.477789,0.102303 H,0,-1.085242,1.469901,-0.603695 H,0,-1.213358,-1.40423,0.554921 H,0,-2.595809,-0.457987,-0.11736 C,0,0.719428,0.543175,0.1523990667 C,0,1.538451,-0.477789,-0.1023029333 H,0,1.085242,1.469901,0.6036950667 H,0,2.595809,-0.457987,0.1173600667 H,0,1.213358,-1.40423,-0.5549209333 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0938 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4708 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0811 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0801 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4747 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 124.146 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 114.3747 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 123.4623 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 123.2571 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 113.2793 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 124.146 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 114.3747 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4747 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 123.2571 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.4623 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 113.2793 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -179.4495 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 0.1017 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) -0.2761 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) 179.2751 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 44.6168 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -136.1572 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -136.1572 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 43.0687 calculate D2E/DX2 analytically ! ! D9 D(1,6,7,9) 179.2751 calculate D2E/DX2 analytically ! ! D10 D(1,6,7,10) -0.2761 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 0.1017 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) -179.4495 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 -0.719428 0.543175 -0.152399 2 6 0 -1.538451 -0.477789 0.102303 3 1 0 -1.085242 1.469901 -0.603695 4 1 0 -1.213358 -1.404230 0.554921 5 1 0 -2.595809 -0.457987 -0.117360 6 6 0 0.719428 0.543175 0.152399 7 6 0 1.538451 -0.477789 -0.102303 8 1 0 1.085242 1.469901 0.603695 9 1 0 2.595809 -0.457987 0.117360 10 1 0 1.213358 -1.404230 -0.554921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333431 0.000000 3 H 1.093759 2.120690 0.000000 4 H 2.129942 1.081130 3.101521 0.000000 5 H 2.127054 1.080116 2.497016 1.805134 0.000000 6 C 1.470785 2.478486 2.165025 2.773098 3.473599 7 C 2.478486 3.083697 3.305852 2.977027 4.134335 8 H 2.165025 3.305852 2.483705 3.680567 4.217441 9 H 3.473599 4.134335 4.217441 3.949252 5.196921 10 H 2.773098 2.977027 3.680567 2.668464 3.949252 6 7 8 9 10 6 C 0.000000 7 C 1.333431 0.000000 8 H 1.093759 2.120690 0.000000 9 H 2.127054 1.080116 2.497016 0.000000 10 H 2.129942 1.081130 3.101521 1.805134 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 0.136403 0.722631 0.543175 2 6 0 -0.136403 1.535803 -0.477789 3 1 0 0.579474 1.098366 1.469901 4 1 0 -0.581699 1.200750 -1.404230 5 1 0 0.059752 2.597774 -0.457987 6 6 0 -0.136403 -0.722631 0.543175 7 6 0 0.136403 -1.535803 -0.477789 8 1 0 -0.579474 -1.098366 1.469901 9 1 0 -0.059752 -2.597774 -0.457987 10 1 0 0.581699 -1.200750 -1.404230 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5157527 5.5941395 4.6172812 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.257764981891 1.365575568388 1.026451992230 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 -0.257764981891 2.902247461936 -0.902890359305 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 1.095046998816 2.075610937757 2.777710332455 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 -1.099251522996 2.269089281954 -2.653610127582 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 H5 Shell 5 S 6 bf 11 - 11 0.112914033220 4.909080593539 -0.865470002422 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 C6 Shell 6 SP 6 bf 12 - 15 -0.257764981891 -1.365575568388 1.026451992230 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 C7 Shell 7 SP 6 bf 16 - 19 0.257764981891 -2.902247461936 -0.902890359305 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 H8 Shell 8 S 6 bf 20 - 20 -1.095046998816 -2.075610937757 2.777710332455 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 H9 Shell 9 S 6 bf 21 - 21 -0.112914033220 -4.909080593539 -0.865470002422 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 1.099251522996 -2.269089281954 -2.653610127582 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 70.6104252479 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: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\exercise 1\Other Mark\Butadiene opt.chk" 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) (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) = 0.464522458336E-01 A.U. after 2 cycles NFock= 1 Conv=0.50D-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=3.62D-01 Max=3.18D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=4.15D-02 Max=2.31D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=7.13D-03 Max=3.10D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=8.51D-04 Max=3.60D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=7.12D-05 Max=2.78D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=8.84D-06 Max=2.98D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 18 RMS=9.67D-07 Max=3.43D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 8 RMS=1.52D-07 Max=4.84D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-08 Max=6.59D-08 NDo= 18 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=8.73D-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 -- -1.03431 -0.94201 -0.80281 -0.68313 -0.61422 Alpha occ. eigenvalues -- -0.54481 -0.53673 -0.47186 -0.43498 -0.41330 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06358 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80281 -0.68313 -0.61422 1 1 C 1S 0.50840 0.32405 -0.28403 0.30965 -0.00225 2 1PX -0.03853 -0.01873 -0.01729 0.12639 0.11152 3 1PY -0.05506 0.22595 0.23213 0.14877 0.29370 4 1PZ -0.08923 -0.10312 -0.23129 0.13394 0.30505 5 2 C 1S 0.36781 0.47758 0.37313 -0.22775 0.04129 6 1PX 0.02464 0.02830 -0.02119 0.12058 0.08699 7 1PY -0.11635 -0.02796 0.10560 -0.12685 0.35014 8 1PZ 0.10337 0.09705 -0.13104 0.29617 0.14093 9 3 H 1S 0.18136 0.13799 -0.19871 0.27758 0.26569 10 4 H 1S 0.14536 0.17417 0.22755 -0.26517 -0.14757 11 5 H 1S 0.12216 0.21093 0.22888 -0.17461 0.25328 12 6 C 1S 0.50840 -0.32405 -0.28403 -0.30965 -0.00225 13 1PX 0.03853 -0.01873 0.01729 0.12639 -0.11152 14 1PY 0.05506 0.22595 -0.23213 0.14877 -0.29370 15 1PZ -0.08923 0.10312 -0.23129 -0.13394 0.30505 16 7 C 1S 0.36781 -0.47758 0.37313 0.22775 0.04129 17 1PX -0.02464 0.02830 0.02119 0.12058 -0.08699 18 1PY 0.11635 -0.02796 -0.10560 -0.12685 -0.35014 19 1PZ 0.10337 -0.09705 -0.13104 -0.29617 0.14093 20 8 H 1S 0.18136 -0.13799 -0.19871 -0.27758 0.26569 21 9 H 1S 0.12216 -0.21093 0.22888 0.17461 0.25328 22 10 H 1S 0.14536 -0.17417 0.22755 0.26517 -0.14757 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53673 -0.47186 -0.43498 -0.41330 1 1 C 1S 0.00865 -0.05361 -0.08177 -0.05076 -0.02543 2 1PX -0.00706 0.24884 -0.25133 0.10234 0.39140 3 1PY 0.31046 -0.03861 0.05482 0.40305 -0.07692 4 1PZ -0.30630 0.24127 -0.20663 0.14845 -0.32690 5 2 C 1S -0.01895 -0.01249 0.01537 0.00805 0.04586 6 1PX 0.16923 0.14128 0.08205 -0.12056 0.43044 7 1PY -0.15277 0.45164 0.19407 -0.31358 -0.13349 8 1PZ 0.40261 -0.07157 0.38438 -0.11571 -0.06729 9 3 H 1S -0.11288 0.17838 -0.25735 0.23391 -0.14542 10 4 H 1S -0.27098 -0.09241 -0.31057 0.21707 -0.04649 11 5 H 1S -0.09524 0.32548 0.17142 -0.27260 -0.01838 12 6 C 1S 0.00865 0.05361 0.08177 -0.05076 0.02543 13 1PX 0.00706 0.24884 -0.25133 -0.10234 0.39140 14 1PY -0.31046 -0.03861 0.05482 -0.40305 -0.07692 15 1PZ -0.30630 -0.24127 0.20663 0.14845 0.32690 16 7 C 1S -0.01895 0.01249 -0.01537 0.00805 -0.04586 17 1PX -0.16923 0.14128 0.08205 0.12056 0.43044 18 1PY 0.15277 0.45164 0.19407 0.31358 -0.13349 19 1PZ 0.40261 0.07157 -0.38438 -0.11571 0.06729 20 8 H 1S -0.11288 -0.17838 0.25735 0.23391 0.14542 21 9 H 1S -0.09524 -0.32548 -0.17142 -0.27260 0.01838 22 10 H 1S -0.27098 0.09241 0.31057 0.21707 0.04649 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06358 0.15998 0.19575 1 1 C 1S 0.00548 0.00902 0.00689 -0.27190 -0.03600 2 1PX 0.41895 -0.41521 0.49497 0.10866 -0.20235 3 1PY -0.06302 0.07696 -0.08056 0.57867 0.04082 4 1PZ -0.11076 0.16887 -0.21634 0.02101 -0.35053 5 2 C 1S -0.02272 -0.02400 -0.03305 0.00369 -0.08191 6 1PX 0.49504 0.48200 -0.41217 0.02768 -0.09089 7 1PY -0.05965 -0.06609 0.09733 0.13666 0.01565 8 1PZ -0.23499 -0.23141 0.13225 0.00091 -0.29743 9 3 H 1S 0.06062 0.04701 0.06013 -0.05916 0.39828 10 4 H 1S 0.00859 -0.00158 -0.00259 0.09531 -0.25142 11 5 H 1S 0.01038 0.00735 0.01034 -0.21661 0.08777 12 6 C 1S 0.00548 -0.00902 0.00689 0.27190 -0.03600 13 1PX -0.41895 -0.41521 -0.49497 0.10866 0.20235 14 1PY 0.06302 0.07696 0.08056 0.57867 -0.04082 15 1PZ -0.11076 -0.16887 -0.21634 -0.02101 -0.35053 16 7 C 1S -0.02272 0.02400 -0.03305 -0.00369 -0.08191 17 1PX -0.49504 0.48200 0.41217 0.02768 0.09089 18 1PY 0.05965 -0.06609 -0.09733 0.13666 -0.01565 19 1PZ -0.23499 0.23141 0.13225 -0.00091 -0.29743 20 8 H 1S 0.06062 -0.04701 0.06013 0.05916 0.39828 21 9 H 1S 0.01038 -0.00735 0.01034 0.21661 0.08777 22 10 H 1S 0.00859 0.00158 -0.00259 -0.09531 -0.25142 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 -0.24503 0.39095 0.26638 -0.04279 -0.23199 2 1PX -0.07981 -0.03609 -0.04847 0.08333 -0.00413 3 1PY 0.04633 0.15098 0.17497 0.22430 -0.20522 4 1PZ -0.29882 -0.22511 -0.14653 0.12023 0.03912 5 2 C 1S 0.07940 -0.19045 -0.09227 -0.17748 0.40723 6 1PX -0.10612 -0.12099 0.03492 -0.09577 0.05396 7 1PY -0.08206 0.22416 0.44339 -0.37281 0.12049 8 1PZ -0.18259 -0.36079 -0.12674 -0.07865 0.09204 9 3 H 1S 0.43700 -0.15065 -0.10877 -0.14942 0.18363 10 4 H 1S -0.30250 -0.13342 0.13410 -0.08341 -0.15107 11 5 H 1S 0.04511 -0.02371 -0.34986 0.45971 -0.39273 12 6 C 1S 0.24503 -0.39095 0.26638 0.04279 -0.23199 13 1PX -0.07981 -0.03609 0.04847 0.08333 0.00413 14 1PY 0.04633 0.15098 -0.17497 0.22430 0.20522 15 1PZ 0.29882 0.22511 -0.14653 -0.12023 0.03912 16 7 C 1S -0.07940 0.19045 -0.09227 0.17748 0.40723 17 1PX -0.10612 -0.12099 -0.03492 -0.09577 -0.05396 18 1PY -0.08206 0.22416 -0.44339 -0.37281 -0.12049 19 1PZ 0.18259 0.36079 -0.12674 0.07865 0.09204 20 8 H 1S -0.43700 0.15065 -0.10877 0.14942 0.18363 21 9 H 1S -0.04511 0.02371 -0.34986 -0.45971 -0.39273 22 10 H 1S 0.30250 0.13342 0.13410 0.08341 -0.15107 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17901 -0.01337 2 1PX -0.10694 -0.08105 3 1PY -0.11460 0.01913 4 1PZ -0.15713 -0.28333 5 2 C 1S -0.20173 -0.37800 6 1PX 0.14446 0.06729 7 1PY 0.08156 0.06828 8 1PZ 0.30181 0.14906 9 3 H 1S 0.27948 0.20740 10 4 H 1S 0.42505 0.40847 11 5 H 1S 0.02469 0.16869 12 6 C 1S -0.17901 0.01337 13 1PX 0.10694 -0.08105 14 1PY 0.11460 0.01913 15 1PZ -0.15713 0.28333 16 7 C 1S -0.20173 0.37800 17 1PX -0.14446 0.06729 18 1PY -0.08156 0.06828 19 1PZ 0.30181 -0.14906 20 8 H 1S 0.27948 -0.20740 21 9 H 1S 0.02469 -0.16869 22 10 H 1S 0.42505 -0.40847 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.02488 0.98974 3 1PY 0.01224 0.00919 0.97916 4 1PZ 0.05836 0.03057 0.02734 1.03796 5 2 C 1S 0.32541 -0.10266 0.29821 -0.39588 1.11920 6 1PX 0.09985 0.80140 -0.03542 -0.41134 -0.01077 7 1PY -0.32138 -0.03689 -0.11605 0.39602 0.03911 8 1PZ 0.38959 -0.40855 0.38690 -0.19085 -0.05133 9 3 H 1S 0.56275 0.32171 0.27999 0.68022 -0.00798 10 4 H 1S 0.00429 0.00363 -0.01136 0.01451 0.55357 11 5 H 1S -0.01424 0.00280 0.00125 0.00991 0.55679 12 6 C 1S 0.26147 -0.09643 -0.46308 -0.02296 -0.00453 13 1PX 0.09643 0.18870 -0.16487 -0.01907 -0.00435 14 1PY 0.46308 -0.16487 -0.64476 -0.02282 -0.01091 15 1PZ -0.02296 0.01907 0.02282 0.09259 0.00785 16 7 C 1S -0.00453 0.00435 0.01091 0.00785 -0.01059 17 1PX -0.01474 -0.01052 -0.00351 -0.03005 0.03193 18 1PY -0.01872 0.02031 0.02917 -0.00244 -0.01207 19 1PZ 0.00049 0.01201 0.00689 -0.01073 0.01821 20 8 H 1S -0.02063 -0.01688 0.02933 0.01342 0.03269 21 9 H 1S 0.05261 -0.01598 -0.07846 -0.00600 0.00386 22 10 H 1S -0.01915 0.00330 0.02856 0.00012 0.00229 6 7 8 9 10 6 1PX 1.04833 7 1PY 0.02792 1.09769 8 1PZ 0.02851 0.04650 1.06591 9 3 H 1S -0.01328 0.00436 -0.02166 0.85877 10 4 H 1S -0.33489 -0.27754 -0.68618 0.08890 0.84622 11 5 H 1S 0.15825 0.79404 0.04336 -0.02232 -0.00047 12 6 C 1S 0.01474 0.01872 0.00049 -0.02063 -0.01915 13 1PX -0.01052 0.02031 -0.01201 0.01688 -0.00330 14 1PY -0.00351 0.02917 -0.00689 -0.02933 -0.02856 15 1PZ 0.03005 0.00244 -0.01073 0.01342 0.00012 16 7 C 1S -0.03193 0.01207 0.01821 0.03269 0.00229 17 1PX -0.13910 -0.00318 0.09517 -0.07127 -0.00749 18 1PY -0.00318 0.00763 -0.00260 0.03948 0.00941 19 1PZ -0.09517 0.00260 0.04777 0.00354 -0.00111 20 8 H 1S 0.07127 -0.03948 0.00354 -0.00238 0.00638 21 9 H 1S 0.01005 -0.00184 -0.00701 -0.01134 -0.00279 22 10 H 1S 0.00749 -0.00941 -0.00111 0.00638 0.01500 11 12 13 14 15 11 5 H 1S 0.85116 12 6 C 1S 0.05261 1.10586 13 1PX 0.01598 -0.02488 0.98974 14 1PY 0.07846 -0.01224 0.00919 0.97916 15 1PZ -0.00600 0.05836 -0.03057 -0.02734 1.03796 16 7 C 1S 0.00386 0.32541 0.10266 -0.29821 -0.39588 17 1PX -0.01005 -0.09985 0.80140 -0.03542 0.41134 18 1PY 0.00184 0.32138 -0.03689 -0.11605 -0.39602 19 1PZ -0.00701 0.38959 0.40855 -0.38690 -0.19085 20 8 H 1S -0.01134 0.56275 -0.32171 -0.27999 0.68022 21 9 H 1S 0.00861 -0.01424 -0.00280 -0.00125 0.00991 22 10 H 1S -0.00279 0.00429 -0.00363 0.01136 0.01451 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX 0.01077 1.04833 18 1PY -0.03911 0.02792 1.09769 19 1PZ -0.05133 -0.02851 -0.04650 1.06591 20 8 H 1S -0.00798 0.01328 -0.00436 -0.02166 0.85877 21 9 H 1S 0.55679 -0.15825 -0.79404 0.04336 -0.02232 22 10 H 1S 0.55357 0.33489 0.27754 -0.68618 0.08890 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.98974 3 1PY 0.00000 0.00000 0.97916 4 1PZ 0.00000 0.00000 0.00000 1.03796 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1.04833 7 1PY 0.00000 1.09769 8 1PZ 0.00000 0.00000 1.06591 9 3 H 1S 0.00000 0.00000 0.00000 0.85877 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85116 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.98974 14 1PY 0.00000 0.00000 0.00000 0.97916 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.03796 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 1.11920 17 1PX 0.00000 1.04833 18 1PY 0.00000 0.00000 1.09769 19 1PZ 0.00000 0.00000 0.00000 1.06591 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 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 0.98974 3 1PY 0.97916 4 1PZ 1.03796 5 2 C 1S 1.11920 6 1PX 1.04833 7 1PY 1.09769 8 1PZ 1.06591 9 3 H 1S 0.85877 10 4 H 1S 0.84622 11 5 H 1S 0.85116 12 6 C 1S 1.10586 13 1PX 0.98974 14 1PY 0.97916 15 1PZ 1.03796 16 7 C 1S 1.11920 17 1PX 1.04833 18 1PY 1.09769 19 1PZ 1.06591 20 8 H 1S 0.85877 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 4.112715 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331136 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858768 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.846219 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112715 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.331136 0.000000 0.000000 0.000000 8 H 0.000000 0.858768 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846219 Mulliken charges: 1 1 C -0.112715 2 C -0.331136 3 H 0.141232 4 H 0.153781 5 H 0.148838 6 C -0.112715 7 C -0.331136 8 H 0.141232 9 H 0.148838 10 H 0.153781 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028517 2 C -0.028517 6 C 0.028517 7 C -0.028517 APT charges: 1 1 C -0.085372 2 C -0.427456 3 H 0.149130 4 H 0.168163 5 H 0.195526 6 C -0.085372 7 C -0.427456 8 H 0.149130 9 H 0.195526 10 H 0.168163 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063758 2 C -0.063767 6 C 0.063758 7 C -0.063767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1428 Tot= 0.1428 N-N= 7.061042524786D+01 E-N=-1.143412742162D+02 KE=-1.311231073651D+01 Symmetry A KE=-7.239415454170D+00 Symmetry B KE=-5.872895282335D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034307 -1.013616 2 O -0.942013 -0.919942 3 O -0.802808 -0.789230 4 O -0.683132 -0.673590 5 O -0.614218 -0.577703 6 O -0.544807 -0.475374 7 O -0.536735 -0.498313 8 O -0.471864 -0.460879 9 O -0.434984 -0.423347 10 O -0.413300 -0.383723 11 O -0.359012 -0.340438 12 V 0.019450 -0.241443 13 V 0.063577 -0.213484 14 V 0.159980 -0.164497 15 V 0.195753 -0.190135 16 V 0.210837 -0.215649 17 V 0.214462 -0.145263 18 V 0.217531 -0.160813 19 V 0.232870 -0.178397 20 V 0.233341 -0.205518 21 V 0.235904 -0.192329 22 V 0.242623 -0.195016 Total kinetic energy from orbitals=-1.311231073651D+01 Exact polarizability: 11.395 -4.067 50.041 0.000 0.000 36.600 Approx polarizability: 7.275 -2.109 30.285 0.000 0.000 29.164 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 --- -2.7412 -0.6217 -0.1900 0.3936 0.9638 1.9462 Low frequencies --- 77.8498 281.9737 431.2804 Diagonal vibrational polarizability: 5.6563378 1.7908750 2.9986577 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 -- 77.8498 281.9737 431.2804 Red. masses -- 1.6805 2.2345 1.3834 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1994 0.7318 7.4245 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 -0.06 -0.08 0.01 -0.08 -0.07 -0.05 -0.07 2 6 -0.08 0.07 0.06 0.02 0.20 0.05 0.04 0.04 -0.02 3 1 0.44 -0.14 -0.17 -0.24 -0.03 0.04 0.20 -0.12 -0.16 4 1 -0.40 0.17 0.18 0.22 0.39 -0.11 -0.30 0.27 0.07 5 1 0.07 0.04 0.05 -0.07 0.22 0.35 0.49 -0.03 -0.02 6 6 -0.11 0.02 -0.06 0.08 -0.01 -0.08 -0.07 -0.05 0.07 7 6 0.08 -0.07 0.06 -0.02 -0.20 0.05 0.04 0.04 0.02 8 1 -0.44 0.14 -0.17 0.24 0.03 0.04 0.20 -0.12 0.16 9 1 -0.07 -0.04 0.05 0.07 -0.22 0.35 0.49 -0.03 0.02 10 1 0.40 -0.17 0.18 -0.22 -0.39 -0.11 -0.30 0.27 -0.07 4 5 6 B A A Frequencies -- 601.7323 675.1800 915.3957 Red. masses -- 1.7106 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8420 0.5704 5.0008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.14 0.11 -0.02 -0.02 0.02 0.08 0.01 2 6 0.02 -0.05 0.03 0.00 -0.02 0.02 0.03 0.12 0.01 3 1 0.07 -0.02 0.12 0.08 -0.08 0.01 -0.03 -0.02 0.06 4 1 -0.27 -0.27 0.24 0.36 -0.15 -0.12 -0.02 -0.36 0.16 5 1 0.29 -0.11 -0.38 -0.52 0.07 0.17 -0.16 0.13 -0.52 6 6 -0.03 0.08 -0.14 -0.11 0.02 -0.02 -0.02 -0.08 0.01 7 6 0.02 -0.05 -0.03 0.00 0.02 0.02 -0.03 -0.12 0.01 8 1 0.07 -0.02 -0.12 -0.08 0.08 0.01 0.03 0.02 0.06 9 1 0.29 -0.11 0.38 0.52 -0.07 0.17 0.16 -0.13 -0.52 10 1 -0.27 -0.27 -0.24 -0.36 0.15 -0.12 0.02 0.36 0.16 7 8 9 B A B Frequencies -- 935.3213 972.9344 1038.6782 Red. masses -- 1.1660 1.3853 1.5462 Frc consts -- 0.6010 0.7726 0.9828 IR Inten -- 28.9771 4.8001 38.7533 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.02 -0.11 0.04 0.05 0.00 0.07 0.08 2 6 -0.03 -0.01 0.00 0.02 0.01 -0.02 -0.04 -0.10 -0.03 3 1 -0.54 0.19 0.19 0.60 -0.03 -0.26 0.19 0.20 -0.08 4 1 -0.22 0.14 0.05 0.20 0.00 -0.10 0.08 0.34 -0.20 5 1 0.23 -0.05 0.03 -0.08 0.03 0.02 0.20 -0.11 0.42 6 6 0.07 -0.01 0.02 0.11 -0.04 0.05 0.00 0.07 -0.08 7 6 -0.03 -0.01 0.00 -0.02 -0.01 -0.02 -0.04 -0.10 0.03 8 1 -0.54 0.19 -0.19 -0.60 0.03 -0.26 0.19 0.20 0.08 9 1 0.23 -0.05 -0.03 0.08 -0.03 0.02 0.20 -0.11 -0.42 10 1 -0.22 0.14 -0.05 -0.20 0.00 -0.10 0.08 0.34 0.20 10 11 12 A B A Frequencies -- 1045.1564 1046.8477 1136.8723 Red. masses -- 1.3422 1.3380 1.6111 Frc consts -- 0.8638 0.8639 1.2269 IR Inten -- 18.1264 134.7712 0.0668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.03 0.01 0.02 0.09 0.11 0.06 2 6 0.11 -0.02 -0.04 0.10 -0.03 -0.05 -0.02 0.02 -0.05 3 1 -0.02 0.02 0.00 -0.04 0.02 0.02 -0.01 0.61 -0.11 4 1 -0.46 0.08 0.19 -0.46 0.12 0.18 0.00 0.27 -0.12 5 1 -0.43 0.08 0.18 -0.42 0.07 0.21 -0.01 0.04 0.04 6 6 0.03 0.00 0.01 -0.03 0.01 -0.02 -0.09 -0.11 0.06 7 6 -0.11 0.02 -0.04 0.10 -0.03 0.05 0.02 -0.02 -0.05 8 1 0.02 -0.02 0.00 -0.04 0.02 -0.02 0.01 -0.61 -0.11 9 1 0.43 -0.08 0.18 -0.42 0.07 -0.21 0.01 -0.04 0.04 10 1 0.46 -0.08 0.19 -0.46 0.12 -0.18 0.00 -0.27 -0.12 13 14 15 B A B Frequencies -- 1259.3406 1285.9399 1328.6364 Red. masses -- 1.1427 1.3863 1.0873 Frc consts -- 1.0677 1.3506 1.1309 IR Inten -- 0.3133 0.2116 10.9226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.01 -0.03 -0.10 -0.05 0.00 -0.03 0.03 2 6 0.03 0.01 0.05 0.02 0.02 0.06 0.01 -0.02 0.03 3 1 0.02 0.60 -0.28 0.00 0.50 -0.29 0.02 0.14 -0.04 4 1 0.01 -0.19 0.12 0.03 -0.33 0.16 0.03 0.46 -0.15 5 1 0.02 0.00 0.05 0.04 -0.01 0.08 -0.18 0.02 -0.46 6 6 -0.03 -0.04 0.01 0.03 0.10 -0.05 0.00 -0.03 -0.03 7 6 0.03 0.01 -0.05 -0.02 -0.02 0.06 0.01 -0.02 -0.03 8 1 0.02 0.60 0.28 0.00 -0.50 -0.29 0.02 0.14 0.04 9 1 0.02 0.00 -0.05 -0.04 0.01 0.08 -0.18 0.02 0.46 10 1 0.01 -0.19 -0.12 -0.03 0.33 0.16 0.03 0.46 0.15 16 17 18 A B A Frequencies -- 1350.5114 1778.3961 1789.4531 Red. masses -- 1.2726 8.4047 9.0937 Frc consts -- 1.3675 15.6613 17.1566 IR Inten -- 24.4705 2.3393 0.9394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.00 -0.07 0.27 -0.33 0.05 -0.37 0.28 2 6 0.02 -0.03 0.06 0.08 -0.24 0.30 -0.08 0.24 -0.29 3 1 0.00 0.09 -0.06 -0.10 -0.24 -0.06 0.09 -0.01 0.20 4 1 0.03 0.43 -0.12 0.10 0.11 0.16 -0.07 -0.11 -0.18 5 1 -0.20 0.01 -0.49 -0.08 -0.20 -0.03 0.02 0.19 -0.01 6 6 0.02 0.08 0.00 -0.07 0.27 0.33 -0.05 0.37 0.28 7 6 -0.02 0.03 0.06 0.08 -0.24 -0.30 0.08 -0.24 -0.29 8 1 0.00 -0.09 -0.06 -0.10 -0.24 0.06 -0.09 0.01 0.20 9 1 0.20 -0.01 -0.49 -0.08 -0.20 0.03 -0.02 -0.19 -0.01 10 1 -0.03 -0.43 -0.12 0.10 0.11 -0.16 0.07 0.11 -0.18 19 20 21 B A B Frequencies -- 2721.5877 2723.6218 2746.5804 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7146 4.7346 4.8129 IR Inten -- 34.3879 0.0497 73.6834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.01 0.00 0.02 -0.02 -0.02 -0.04 2 6 0.02 0.04 0.03 -0.02 -0.04 -0.03 -0.01 -0.03 -0.02 3 1 0.16 0.13 0.33 -0.14 -0.12 -0.29 0.24 0.20 0.50 4 1 -0.18 -0.11 -0.38 0.18 0.11 0.39 0.10 0.06 0.21 5 1 -0.06 -0.39 0.02 0.07 0.42 -0.02 0.05 0.30 -0.01 6 6 -0.01 -0.01 0.02 -0.01 0.00 0.02 -0.02 -0.02 0.04 7 6 0.02 0.04 -0.03 0.02 0.04 -0.03 -0.01 -0.03 0.02 8 1 0.16 0.13 -0.33 0.14 0.12 -0.29 0.24 0.20 -0.50 9 1 -0.06 -0.39 -0.02 -0.07 -0.42 -0.02 0.05 0.30 0.01 10 1 -0.18 -0.11 0.38 -0.18 -0.11 0.39 0.10 0.06 -0.21 22 23 24 A B A Frequencies -- 2752.6407 2784.5777 2790.6111 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8453 4.8196 4.8381 IR Inten -- 128.3191 140.9039 74.7521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 -0.02 0.01 -0.03 0.04 -0.01 0.03 -0.04 3 1 0.25 0.21 0.53 -0.02 -0.01 -0.04 0.01 0.00 0.02 4 1 0.09 0.05 0.20 -0.20 -0.15 -0.42 0.20 0.15 0.43 5 1 0.04 0.24 -0.01 0.09 0.49 0.01 -0.09 -0.49 -0.01 6 6 0.02 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.03 -0.02 0.01 -0.03 -0.04 0.01 -0.03 -0.04 8 1 -0.25 -0.21 0.53 -0.02 -0.01 0.04 -0.01 0.00 0.02 9 1 -0.04 -0.24 -0.01 0.09 0.49 -0.01 0.09 0.49 -0.01 10 1 -0.09 -0.05 0.20 -0.20 -0.15 0.42 -0.20 -0.15 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 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 -- 83.87999 322.61283 390.86665 X -0.02879 0.00000 0.99959 Y 0.99959 0.00000 0.02879 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.03259 0.26848 0.22159 Rotational constants (GHZ): 21.51575 5.59414 4.61728 Zero-point vibrational energy 206183.1 (Joules/Mol) 49.27894 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.01 405.70 620.52 865.76 971.43 (Kelvin) 1317.05 1345.72 1399.83 1494.42 1503.75 1506.18 1635.70 1811.91 1850.18 1911.61 1943.08 2558.71 2574.62 3915.75 3918.68 3951.71 3960.43 4006.38 4015.06 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= 0.051967 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= 0.098419 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 68.245 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 7.865 Vibration 1 0.599 1.964 3.944 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 0.125026D-23 -23.903001 -55.038694 Total V=0 0.165451D+13 12.218668 28.134524 Vib (Bot) 0.434897D-35 -35.361614 -81.423125 Vib (Bot) 1 0.264627D+01 0.422634 0.973150 Vib (Bot) 2 0.681131D+00 -0.166769 -0.384000 Vib (Bot) 3 0.403600D+00 -0.394049 -0.907332 Vib (Bot) 4 0.247708D+00 -0.606061 -1.395506 Vib (V=0) 0.575514D+01 0.760056 1.750093 Vib (V=0) 1 0.319309D+01 0.504211 1.160989 Vib (V=0) 2 0.134495D+01 0.128706 0.296356 Vib (V=0) 3 0.114257D+01 0.057882 0.133278 Vib (V=0) 4 0.105800D+01 0.024484 0.056376 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.184078D+05 4.265001 9.820527 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004456 -0.000005817 0.000005802 2 6 0.000001848 0.000006796 -0.000002118 3 1 0.000002134 0.000004057 -0.000002465 4 1 0.000000811 -0.000003725 -0.000000098 5 1 -0.000001719 -0.000001311 0.000000635 6 6 0.000004456 -0.000005817 -0.000005802 7 6 -0.000001848 0.000006796 0.000002118 8 1 -0.000002134 0.000004057 0.000002465 9 1 0.000001719 -0.000001311 -0.000000635 10 1 -0.000000811 -0.000003725 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006796 RMS 0.000003542 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004692 RMS 0.000002183 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 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10478 Eigenvalues --- 0.10541 0.10952 0.11244 0.13355 0.14011 Eigenvalues --- 0.26894 0.26927 0.27510 0.27647 0.28096 Eigenvalues --- 0.28164 0.42687 0.77717 0.78880 Angle between quadratic step and forces= 79.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039017 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.23D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R2 2.06691 0.00000 0.00000 0.00002 0.00002 2.06692 R3 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R4 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R5 2.04112 0.00000 0.00000 0.00000 0.00000 2.04113 R6 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R7 2.06691 0.00000 0.00000 0.00002 0.00002 2.06692 R8 2.04112 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 A1 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A2 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 A3 1.99622 0.00000 0.00000 -0.00004 -0.00004 1.99617 A4 2.15482 0.00000 0.00000 0.00000 0.00000 2.15483 A5 2.15124 0.00000 0.00000 0.00002 0.00002 2.15126 A6 1.97710 0.00000 0.00000 -0.00002 -0.00002 1.97708 A7 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 A8 1.99622 0.00000 0.00000 -0.00004 -0.00004 1.99617 A9 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A10 2.15124 0.00000 0.00000 0.00002 0.00002 2.15126 A11 2.15482 0.00000 0.00000 0.00000 0.00000 2.15483 A12 1.97710 0.00000 0.00000 -0.00002 -0.00002 1.97708 D1 -3.13198 0.00000 0.00000 -0.00005 -0.00005 -3.13203 D2 0.00178 0.00000 0.00000 -0.00004 -0.00004 0.00174 D3 -0.00482 0.00000 0.00000 -0.00002 -0.00002 -0.00484 D4 3.12894 0.00000 0.00000 -0.00001 -0.00001 3.12893 D5 0.77871 0.00000 0.00000 -0.00073 -0.00073 0.77798 D6 -2.37639 0.00000 0.00000 -0.00070 -0.00070 -2.37710 D7 -2.37639 0.00000 0.00000 -0.00070 -0.00070 -2.37710 D8 0.75169 0.00000 0.00000 -0.00068 -0.00068 0.75101 D9 3.12894 0.00000 0.00000 -0.00001 -0.00001 3.12893 D10 -0.00482 0.00000 0.00000 -0.00002 -0.00002 -0.00484 D11 0.00178 0.00000 0.00000 -0.00004 -0.00004 0.00174 D12 -3.13198 0.00000 0.00000 -0.00005 -0.00005 -3.13203 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001018 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-1.665096D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4708 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0811 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0801 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4747 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.146 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.3747 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.4623 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.2571 -DE/DX = 0.0 ! ! A6 A(4,2,5) 113.2793 -DE/DX = 0.0 ! ! A7 A(1,6,7) 124.146 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.3747 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4747 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.2571 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.4623 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.2793 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -179.4495 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.1017 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -0.2761 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 179.2751 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 44.6168 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -136.1572 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -136.1572 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 43.0687 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) 179.2751 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) -0.2761 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.1017 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 26 15:48:13 2017.