Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4504. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Wr ite Up\Exercise 1\mhardstex1_butadiene_pm6opt_attempt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll 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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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; 1/14=-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 0.71945 0.54324 0.15226 H 1.08537 1.4701 0.60322 C 1.5384 -0.47784 -0.10223 H 2.5958 -0.45802 0.11724 H 1.21319 -1.40444 -0.55448 C -0.71945 0.54324 -0.15226 H -1.08537 1.4701 -0.60322 C -1.5384 -0.47784 0.10223 H -1.21319 -1.40444 0.55448 H -2.5958 -0.45801 -0.11724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3334 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4708 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0801 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0811 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4745 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.3725 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.1484 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.258 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.462 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.2787 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 114.3725 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 124.1485 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4744 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.462 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.258 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2786 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0995 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.4524 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 179.2752 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -0.2767 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 43.0346 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -136.1937 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -136.1936 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 44.5781 calculate D2E/DX2 analytically ! ! D9 D(1,6,8,9) -0.2767 calculate D2E/DX2 analytically ! ! D10 D(1,6,8,10) 179.2753 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.4525 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0995 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 0.719449 0.543235 0.152264 2 1 0 1.085369 1.470095 0.603224 3 6 0 1.538398 -0.477843 -0.102232 4 1 0 2.595796 -0.458016 0.117241 5 1 0 1.213190 -1.404435 -0.554476 6 6 0 -0.719448 0.543235 -0.152263 7 1 0 -1.085368 1.470095 -0.603224 8 6 0 -1.538398 -0.477842 0.102232 9 1 0 -1.213192 -1.404435 0.554476 10 1 0 -2.595796 -0.458014 -0.117242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093770 0.000000 3 C 1.333434 2.120699 0.000000 4 H 2.127066 2.497034 1.080117 0.000000 5 H 2.129948 3.101537 1.081137 1.805135 0.000000 6 C 1.470769 2.164993 2.478502 3.473612 2.773136 7 H 2.164993 2.483469 3.305995 4.217541 3.680852 8 C 2.478502 3.305995 3.083582 4.134269 2.976756 9 H 2.773138 3.680853 2.976758 3.949085 2.667790 10 H 3.473612 4.217541 4.134269 5.196885 3.949084 6 7 8 9 10 6 C 0.000000 7 H 1.093770 0.000000 8 C 1.333434 2.120699 0.000000 9 H 2.129949 3.101537 1.081137 0.000000 10 H 2.127066 2.497033 1.080117 1.805135 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719449 0.543235 -0.152264 2 1 0 -1.085369 1.470095 -0.603224 3 6 0 -1.538398 -0.477843 0.102232 4 1 0 -2.595796 -0.458016 -0.117241 5 1 0 -1.213190 -1.404435 0.554476 6 6 0 0.719448 0.543235 0.152263 7 1 0 1.085368 1.470095 0.603224 8 6 0 1.538398 -0.477842 -0.102232 9 1 0 1.213192 -1.404435 -0.554476 10 1 0 2.595796 -0.458014 0.117242 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5142705 5.5945818 4.6172161 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359561077694 1.026565619391 -0.287736944943 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 H2 Shell 2 S 6 bf 5 - 5 -2.051049350420 2.778077306812 -1.139927841829 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 C3 Shell 3 SP 6 bf 6 - 9 -2.907150750214 -0.902991883641 0.193190796972 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 H4 Shell 4 S 6 bf 10 - 10 -4.905343376962 -0.865523925587 -0.221553066591 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 -2.292597007719 -2.653997110673 1.047808102212 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 1.359560185737 1.026565132205 0.287735685126 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 H7 Shell 7 S 6 bf 16 - 16 2.051049086102 2.778076571837 1.139928471738 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 2.907151056544 -0.902991035666 -0.193190167063 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 2.292600466044 -2.653997932206 -1.047807472304 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 4.905343696718 -0.865521903921 0.221555586226 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6105560641 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522443977E-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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=2.34D-02 Max=8.51D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.35D-03 Max=1.52D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=3.03D-04 Max=1.56D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=4.90D-05 Max=2.57D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=7.60D-06 Max=2.72D-05 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.11D-06 Max=4.52D-06 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.56D-07 Max=7.14D-07 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.18D-08 Max=7.77D-08 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=2.94D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19574 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 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.50840 0.32405 -0.28404 0.30965 0.00226 2 1PX 0.05421 -0.22631 -0.23244 -0.14597 0.29116 3 1PY -0.08924 -0.10313 -0.23132 0.13394 -0.30507 4 1PZ 0.03971 0.01370 0.01213 -0.12955 0.11790 5 2 H 1S 0.18136 0.13800 -0.19873 0.27755 -0.26568 6 3 C 1S 0.36781 0.47758 0.37312 -0.22776 -0.04131 7 1PX 0.11686 0.02857 -0.10602 0.12951 0.34816 8 1PY 0.10338 0.09706 -0.13104 0.29623 -0.14091 9 1PZ -0.02204 -0.02765 0.01883 -0.11764 0.09464 10 4 H 1S 0.12215 0.21094 0.22886 -0.17464 -0.25330 11 5 H 1S 0.14536 0.17416 0.22755 -0.26517 0.14755 12 6 C 1S 0.50840 -0.32405 -0.28404 -0.30965 0.00226 13 1PX -0.05421 -0.22631 0.23244 -0.14597 -0.29116 14 1PY -0.08924 0.10313 -0.23131 -0.13394 -0.30507 15 1PZ -0.03971 0.01370 -0.01213 -0.12955 -0.11790 16 7 H 1S 0.18136 -0.13800 -0.19872 -0.27755 -0.26568 17 8 C 1S 0.36781 -0.47758 0.37312 0.22776 -0.04131 18 1PX -0.11686 0.02857 0.10602 0.12951 -0.34816 19 1PY 0.10338 -0.09706 -0.13104 -0.29623 -0.14091 20 1PZ 0.02204 -0.02765 -0.01883 -0.11764 -0.09464 21 9 H 1S 0.14536 -0.17416 0.22755 0.26517 0.14755 22 10 H 1S 0.12215 -0.21094 0.22886 0.17464 -0.25330 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 1 1 C 1S 0.00866 0.05360 -0.08176 0.05076 0.02544 2 1PX -0.31054 -0.04404 -0.06034 0.40071 -0.08553 3 1PY -0.30628 -0.24133 -0.20671 -0.14847 0.32681 4 1PZ 0.00017 0.24781 0.25008 0.11117 0.38973 5 2 H 1S -0.11287 -0.17837 -0.25738 -0.23391 0.14544 6 3 C 1S -0.01895 0.01252 0.01538 -0.00805 -0.04585 7 1PX 0.15642 0.44844 -0.19217 -0.31086 -0.14289 8 1PY 0.40269 0.07144 0.38442 0.11574 0.06709 9 1PZ -0.16567 0.15123 -0.08610 -0.12736 0.42740 10 4 H 1S -0.09522 -0.32548 0.17137 0.27259 0.01836 11 5 H 1S -0.27100 0.09249 -0.31054 -0.21707 0.04653 12 6 C 1S 0.00866 -0.05360 0.08176 0.05076 -0.02544 13 1PX 0.31054 -0.04404 -0.06034 -0.40071 -0.08553 14 1PY -0.30629 0.24133 0.20671 -0.14847 -0.32681 15 1PZ -0.00017 0.24781 0.25008 -0.11117 0.38973 16 7 H 1S -0.11287 0.17837 0.25738 -0.23392 -0.14544 17 8 C 1S -0.01895 -0.01252 -0.01538 -0.00805 0.04585 18 1PX -0.15642 0.44844 -0.19217 0.31086 -0.14289 19 1PY 0.40269 -0.07144 -0.38442 0.11574 -0.06709 20 1PZ 0.16567 0.15124 -0.08610 0.12736 0.42740 21 9 H 1S -0.27100 -0.09249 0.31053 -0.21707 -0.04653 22 10 H 1S -0.09522 0.32548 -0.17137 0.27260 -0.01836 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15998 0.19574 1 1 C 1S -0.00547 -0.00902 -0.00688 0.27189 -0.03600 2 1PX -0.07224 0.08608 -0.09146 0.57613 -0.04525 3 1PY 0.11066 -0.16873 0.21619 -0.02104 -0.35060 4 1PZ 0.41746 -0.41344 0.49317 0.12137 0.20127 5 2 H 1S -0.06056 -0.04697 -0.06011 0.05919 0.39829 6 3 C 1S 0.02270 0.02399 0.03303 -0.00370 -0.08192 7 1PX -0.07057 -0.07671 0.10636 0.13603 -0.01765 8 1PY 0.23480 0.23124 -0.13211 -0.00092 -0.29746 9 1PZ 0.49372 0.48054 -0.40994 0.03069 0.09042 10 4 H 1S -0.01038 -0.00734 -0.01033 0.21662 0.08776 11 5 H 1S -0.00857 0.00158 0.00259 -0.09532 -0.25140 12 6 C 1S -0.00547 0.00902 -0.00688 -0.27189 -0.03600 13 1PX 0.07224 0.08608 0.09146 0.57613 0.04525 14 1PY 0.11066 0.16873 0.21619 0.02104 -0.35060 15 1PZ -0.41746 -0.41344 -0.49317 0.12137 -0.20128 16 7 H 1S -0.06056 0.04697 -0.06011 -0.05919 0.39829 17 8 C 1S 0.02270 -0.02399 0.03303 0.00370 -0.08192 18 1PX 0.07057 -0.07671 -0.10636 0.13603 0.01765 19 1PY 0.23480 -0.23124 -0.13211 0.00092 -0.29746 20 1PZ -0.49372 0.48054 0.40994 0.03069 -0.09042 21 9 H 1S -0.00857 -0.00158 0.00259 0.09532 -0.25140 22 10 H 1S -0.01038 0.00734 -0.01033 -0.21662 0.08776 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 -0.24515 0.39088 0.26638 0.04284 -0.23184 2 1PX -0.04805 -0.15176 -0.17599 0.22241 0.20499 3 1PY -0.29876 -0.22520 -0.14655 -0.12027 0.03923 4 1PZ 0.07869 0.03272 0.04454 0.08822 0.00860 5 2 H 1S 0.43702 -0.15056 -0.10876 0.14940 0.18341 6 3 C 1S 0.07948 -0.19044 -0.09230 0.17746 0.40738 7 1PX 0.07978 -0.22670 -0.44251 -0.37062 -0.11925 8 1PY -0.18253 -0.36090 -0.12672 0.07864 0.09181 9 1PZ 0.10780 0.11594 -0.04472 -0.10392 -0.05646 10 4 H 1S 0.04510 -0.02367 -0.34984 -0.45970 -0.39278 11 5 H 1S -0.30249 -0.13352 0.13415 0.08339 -0.15138 12 6 C 1S 0.24515 -0.39087 0.26639 -0.04283 -0.23185 13 1PX -0.04805 -0.15176 0.17600 0.22242 -0.20498 14 1PY 0.29876 0.22519 -0.14656 0.12027 0.03924 15 1PZ 0.07869 0.03271 -0.04455 0.08822 -0.00859 16 7 H 1S -0.43702 0.15055 -0.10876 -0.14941 0.18340 17 8 C 1S -0.07948 0.19044 -0.09230 -0.17747 0.40738 18 1PX 0.07978 -0.22669 0.44251 -0.37063 0.11923 19 1PY 0.18253 0.36090 -0.12673 -0.07864 0.09181 20 1PZ 0.10780 0.11594 0.04471 -0.10392 0.05646 21 9 H 1S 0.30249 0.13352 0.13414 -0.08339 -0.15139 22 10 H 1S -0.04510 0.02366 -0.34984 0.45971 -0.39276 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17920 -0.01338 2 1PX 0.11240 -0.02091 3 1PY -0.15711 -0.28338 4 1PZ 0.10937 0.08054 5 2 H 1S 0.27962 0.20742 6 3 C 1S -0.20142 -0.37800 7 1PX -0.07844 -0.06679 8 1PY 0.30194 0.14906 9 1PZ -0.14616 -0.06872 10 4 H 1S 0.02442 0.16869 11 5 H 1S 0.42493 0.40845 12 6 C 1S -0.17920 0.01338 13 1PX -0.11239 -0.02092 14 1PY -0.15711 0.28338 15 1PZ -0.10937 0.08054 16 7 H 1S 0.27962 -0.20742 17 8 C 1S -0.20142 0.37800 18 1PX 0.07843 -0.06679 19 1PY 0.30195 -0.14906 20 1PZ 0.14616 -0.06872 21 9 H 1S 0.42493 -0.40845 22 10 H 1S 0.02442 -0.16869 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX -0.01170 0.97876 3 1PY 0.05837 -0.02667 1.03798 4 1PZ -0.02512 0.00894 -0.03115 0.99013 5 2 H 1S 0.56274 -0.27287 0.68032 -0.32758 0.85877 6 3 C 1S 0.32541 -0.30038 -0.39592 0.09594 -0.00798 7 1PX 0.32349 -0.11399 -0.40496 -0.05719 -0.00465 8 1PY 0.38963 -0.39578 -0.19115 0.39959 -0.02166 9 1PZ -0.09261 -0.05572 0.40220 0.79962 0.01317 10 4 H 1S -0.01424 -0.00119 0.00991 -0.00282 -0.02232 11 5 H 1S 0.00428 0.01144 0.01451 -0.00338 0.08890 12 6 C 1S 0.26147 0.46085 -0.02298 0.10659 -0.02064 13 1PX -0.46085 -0.63709 0.02241 -0.18305 0.02969 14 1PY -0.02298 -0.02241 0.09257 -0.01956 0.01341 15 1PZ -0.10659 -0.18305 0.01956 0.18111 -0.01623 16 7 H 1S -0.02064 -0.02969 0.01341 0.01623 -0.00239 17 8 C 1S -0.00453 -0.01081 0.00785 -0.00458 0.03270 18 1PX 0.01840 0.02878 0.00177 0.02116 -0.04104 19 1PY 0.00050 -0.00663 -0.01071 -0.01217 0.00360 20 1PZ 0.01514 -0.00265 0.03009 -0.01011 0.07034 21 9 H 1S -0.01915 -0.02848 0.00013 -0.00392 0.00638 22 10 H 1S 0.05261 0.07809 -0.00600 0.01770 -0.01135 6 7 8 9 10 6 3 C 1S 1.11920 7 1PX -0.03933 1.09644 8 1PY -0.05134 -0.04586 1.06593 9 1PZ 0.00989 0.02896 -0.02953 1.04956 10 4 H 1S 0.55679 -0.79037 0.04339 -0.17568 0.85116 11 5 H 1S 0.55356 0.27012 -0.68629 0.34069 -0.00047 12 6 C 1S -0.00453 -0.01840 0.00050 -0.01514 0.05261 13 1PX 0.01081 0.02878 0.00663 -0.00265 -0.07809 14 1PY 0.00785 -0.00177 -0.01071 -0.03009 -0.00600 15 1PZ 0.00458 0.02116 0.01217 -0.01011 -0.01770 16 7 H 1S 0.03270 0.04104 0.00360 -0.07034 -0.01135 17 8 C 1S -0.01060 -0.01277 0.01819 0.03163 0.00386 18 1PX 0.01277 0.00768 0.00471 0.00010 -0.00206 19 1PY 0.01819 -0.00471 0.04769 0.09508 -0.00700 20 1PZ -0.03163 0.00010 -0.09508 -0.13933 0.01000 21 9 H 1S 0.00229 0.00958 -0.00111 -0.00728 -0.00279 22 10 H 1S 0.00386 0.00206 -0.00700 -0.01000 0.00861 11 12 13 14 15 11 5 H 1S 0.84622 12 6 C 1S -0.01915 1.10586 13 1PX 0.02848 0.01170 0.97876 14 1PY 0.00013 0.05837 0.02667 1.03798 15 1PZ 0.00392 0.02512 0.00894 0.03115 0.99013 16 7 H 1S 0.00638 0.56274 0.27287 0.68032 0.32758 17 8 C 1S 0.00229 0.32541 0.30038 -0.39592 -0.09594 18 1PX -0.00958 -0.32349 -0.11399 0.40496 -0.05719 19 1PY -0.00111 0.38963 0.39578 -0.19115 -0.39959 20 1PZ 0.00728 0.09261 -0.05572 -0.40220 0.79962 21 9 H 1S 0.01502 0.00428 -0.01144 0.01451 0.00338 22 10 H 1S -0.00279 -0.01424 0.00119 0.00991 0.00282 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX 0.00465 0.03933 1.09644 19 1PY -0.02166 -0.05134 0.04586 1.06593 20 1PZ -0.01317 -0.00989 0.02896 0.02953 1.04956 21 9 H 1S 0.08890 0.55356 -0.27012 -0.68629 -0.34069 22 10 H 1S -0.02232 0.55679 0.79037 0.04339 0.17568 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03798 4 1PZ 0.00000 0.00000 0.00000 0.99013 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.11920 7 1PX 0.00000 1.09644 8 1PY 0.00000 0.00000 1.06593 9 1PZ 0.00000 0.00000 0.00000 1.04956 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84622 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 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 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04956 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 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03798 4 1PZ 0.99013 5 2 H 1S 0.85877 6 3 C 1S 1.11920 7 1PX 1.09644 8 1PY 1.06593 9 1PZ 1.04956 10 4 H 1S 0.85116 11 5 H 1S 0.84622 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03798 15 1PZ 0.99013 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09644 19 1PY 1.06593 20 1PZ 1.04956 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112720 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858772 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331124 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851162 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846221 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112720 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.858772 0.000000 0.000000 0.000000 8 C 0.000000 4.331125 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.112720 2 H 0.141228 3 C -0.331124 4 H 0.148838 5 H 0.153779 6 C -0.112720 7 H 0.141228 8 C -0.331125 9 H 0.153779 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028508 3 C -0.028508 6 C 0.028508 8 C -0.028508 APT charges: 1 1 C -0.112720 2 H 0.141228 3 C -0.331124 4 H 0.148838 5 H 0.153779 6 C -0.112720 7 H 0.141228 8 C -0.331125 9 H 0.153779 10 H 0.148838 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028508 3 C -0.028508 6 C 0.028508 8 C -0.028508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061055606407D+01 E-N=-1.143415609544D+02 KE=-1.311230508004D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034307 -1.013617 2 O -0.942007 -0.919936 3 O -0.802820 -0.789241 4 O -0.683119 -0.673576 5 O -0.614226 -0.577711 6 O -0.544816 -0.475383 7 O -0.536714 -0.498302 8 O -0.471848 -0.460860 9 O -0.434989 -0.423351 10 O -0.413326 -0.383747 11 O -0.358999 -0.340428 12 V 0.019436 -0.241452 13 V 0.063594 -0.213471 14 V 0.159984 -0.164497 15 V 0.195744 -0.190142 16 V 0.210839 -0.215667 17 V 0.214463 -0.145246 18 V 0.217529 -0.160814 19 V 0.232870 -0.178394 20 V 0.233339 -0.205550 21 V 0.235897 -0.192304 22 V 0.242624 -0.195011 Total kinetic energy from orbitals=-1.311230508004D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 30.369 0.000 29.170 -1.595 0.000 7.188 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 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 0.000012856 -0.000003654 0.000002784 2 1 0.000000389 0.000000120 -0.000000293 3 6 -0.000003886 0.000003788 0.000000838 4 1 0.000000421 -0.000000183 -0.000000309 5 1 0.000000602 -0.000000102 0.000000129 6 6 -0.000012786 -0.000003182 -0.000003012 7 1 -0.000000274 0.000000047 0.000000393 8 6 0.000003599 0.000003295 -0.000000695 9 1 -0.000000587 0.000000036 -0.000000162 10 1 -0.000000334 -0.000000164 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012856 RMS 0.000003765 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010810 RMS 0.000002189 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 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13355 0.14015 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42690 0.77716 0.78879 RFO step: Lambda= 0.00000000D+00 EMin= 9.17756613D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R2 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R3 2.77935 0.00001 0.00000 0.00003 0.00003 2.77938 R4 2.04112 0.00000 0.00000 0.00000 0.00000 2.04113 R5 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R6 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R7 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R8 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A2 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A3 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A4 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A5 2.15482 0.00000 0.00000 0.00001 0.00001 2.15483 A6 1.97709 0.00000 0.00000 -0.00001 -0.00001 1.97708 A7 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A8 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A9 2.12013 0.00000 0.00000 0.00001 0.00001 2.12013 A10 2.15482 0.00000 0.00000 0.00001 0.00001 2.15483 A11 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A12 1.97709 0.00000 0.00000 -0.00001 -0.00001 1.97708 D1 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D2 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13203 D3 3.12894 0.00000 0.00000 -0.00001 -0.00001 3.12893 D4 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D5 0.75110 0.00000 0.00000 -0.00008 -0.00008 0.75101 D6 -2.37703 0.00000 0.00000 -0.00007 -0.00007 -2.37710 D7 -2.37703 0.00000 0.00000 -0.00007 -0.00007 -2.37710 D8 0.77803 0.00000 0.00000 -0.00006 -0.00006 0.77798 D9 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D10 3.12894 0.00000 0.00000 -0.00001 -0.00001 3.12893 D11 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13203 D12 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000100 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-2.309821D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4708 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0801 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0811 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4745 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3725 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1484 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.258 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.462 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.2787 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.3725 -DE/DX = 0.0 ! ! A8 A(1,6,8) 124.1485 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4744 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.462 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.258 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2786 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0995 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.4524 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.2752 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.2767 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 43.0346 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -136.1937 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -136.1936 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 44.5781 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) -0.2767 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 179.2753 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4525 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719449 0.543235 0.152264 2 1 0 1.085369 1.470095 0.603224 3 6 0 1.538398 -0.477843 -0.102232 4 1 0 2.595796 -0.458016 0.117241 5 1 0 1.213190 -1.404435 -0.554476 6 6 0 -0.719448 0.543235 -0.152263 7 1 0 -1.085368 1.470095 -0.603224 8 6 0 -1.538398 -0.477842 0.102232 9 1 0 -1.213192 -1.404435 0.554476 10 1 0 -2.595796 -0.458014 -0.117242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093770 0.000000 3 C 1.333434 2.120699 0.000000 4 H 2.127066 2.497034 1.080117 0.000000 5 H 2.129948 3.101537 1.081137 1.805135 0.000000 6 C 1.470769 2.164993 2.478502 3.473612 2.773136 7 H 2.164993 2.483469 3.305995 4.217541 3.680852 8 C 2.478502 3.305995 3.083582 4.134269 2.976756 9 H 2.773138 3.680853 2.976758 3.949085 2.667790 10 H 3.473612 4.217541 4.134269 5.196885 3.949084 6 7 8 9 10 6 C 0.000000 7 H 1.093770 0.000000 8 C 1.333434 2.120699 0.000000 9 H 2.129949 3.101537 1.081137 0.000000 10 H 2.127066 2.497033 1.080117 1.805135 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719449 0.543235 -0.152264 2 1 0 -1.085369 1.470095 -0.603224 3 6 0 -1.538398 -0.477843 0.102232 4 1 0 -2.595796 -0.458016 -0.117241 5 1 0 -1.213190 -1.404435 0.554476 6 6 0 0.719448 0.543235 0.152263 7 1 0 1.085368 1.470095 0.603224 8 6 0 1.538398 -0.477842 -0.102232 9 1 0 1.213192 -1.404435 -0.554476 10 1 0 2.595796 -0.458014 0.117242 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5142705 5.5945818 4.6172161 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C4H6|MH4815|06-Feb-2018|0 ||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,0.719449,0.543235,0.152264|H, 1.085369,1.470095,0.603224|C,1.538398,-0.477843,-0.102232|H,2.595796,- 0.458016,0.117241|H,1.21319,-1.404435,-0.554476|C,-0.719448,0.543235,- 0.152263|H,-1.085368,1.470095,-0.603224|C,-1.538398,-0.477842,0.102232 |H,-1.213192,-1.404435,0.554476|H,-2.595796,-0.458014,-0.117242||Versi on=EM64W-G09RevD.01|State=1-A|HF=0.0464522|RMSD=4.713e-009|RMSF=3.765e -006|Dipole=-0.0000003,0.0561546,-0.0000005|Polar=0.,0.,0.,0.,0.,0.|PG =C01 [X(C4H6)]||@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 11:20:47 2018. 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: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 1\mhardstex1_butadiene_pm6opt_attempt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.719449,0.543235,0.152264 H,0,1.085369,1.470095,0.603224 C,0,1.538398,-0.477843,-0.102232 H,0,2.595796,-0.458016,0.117241 H,0,1.21319,-1.404435,-0.554476 C,0,-0.719448,0.543235,-0.152263 H,0,-1.085368,1.470095,-0.603224 C,0,-1.538398,-0.477842,0.102232 H,0,-1.213192,-1.404435,0.554476 H,0,-2.595796,-0.458014,-0.117242 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3334 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4708 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0801 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0811 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4745 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.3725 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.1484 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.258 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.462 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.2787 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 114.3725 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 124.1485 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4744 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.462 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.258 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2786 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0995 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.4524 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 179.2752 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -0.2767 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 43.0346 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -136.1937 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -136.1936 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 44.5781 calculate D2E/DX2 analytically ! ! D9 D(1,6,8,9) -0.2767 calculate D2E/DX2 analytically ! ! D10 D(1,6,8,10) 179.2753 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.4525 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0995 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 0.719449 0.543235 0.152264 2 1 0 1.085369 1.470095 0.603224 3 6 0 1.538398 -0.477843 -0.102232 4 1 0 2.595796 -0.458016 0.117241 5 1 0 1.213190 -1.404435 -0.554476 6 6 0 -0.719448 0.543235 -0.152263 7 1 0 -1.085368 1.470095 -0.603224 8 6 0 -1.538398 -0.477842 0.102232 9 1 0 -1.213192 -1.404435 0.554476 10 1 0 -2.595796 -0.458014 -0.117242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093770 0.000000 3 C 1.333434 2.120699 0.000000 4 H 2.127066 2.497034 1.080117 0.000000 5 H 2.129948 3.101537 1.081137 1.805135 0.000000 6 C 1.470769 2.164993 2.478502 3.473612 2.773136 7 H 2.164993 2.483469 3.305995 4.217541 3.680852 8 C 2.478502 3.305995 3.083582 4.134269 2.976756 9 H 2.773138 3.680853 2.976758 3.949085 2.667790 10 H 3.473612 4.217541 4.134269 5.196885 3.949084 6 7 8 9 10 6 C 0.000000 7 H 1.093770 0.000000 8 C 1.333434 2.120699 0.000000 9 H 2.129949 3.101537 1.081137 0.000000 10 H 2.127066 2.497033 1.080117 1.805135 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719449 0.543235 -0.152264 2 1 0 -1.085369 1.470095 -0.603224 3 6 0 -1.538398 -0.477843 0.102232 4 1 0 -2.595796 -0.458016 -0.117241 5 1 0 -1.213190 -1.404435 0.554476 6 6 0 0.719448 0.543235 0.152263 7 1 0 1.085368 1.470095 0.603224 8 6 0 1.538398 -0.477842 -0.102232 9 1 0 1.213192 -1.404435 -0.554476 10 1 0 2.595796 -0.458014 0.117242 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5142705 5.5945818 4.6172161 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359561077694 1.026565619391 -0.287736944943 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 H2 Shell 2 S 6 bf 5 - 5 -2.051049350420 2.778077306812 -1.139927841829 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 C3 Shell 3 SP 6 bf 6 - 9 -2.907150750214 -0.902991883641 0.193190796972 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 H4 Shell 4 S 6 bf 10 - 10 -4.905343376962 -0.865523925587 -0.221553066591 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 -2.292597007719 -2.653997110673 1.047808102212 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 1.359560185737 1.026565132205 0.287735685126 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 H7 Shell 7 S 6 bf 16 - 16 2.051049086102 2.778076571837 1.139928471738 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 2.907151056544 -0.902991035666 -0.193190167063 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 2.292600466044 -2.653997932206 -1.047807472304 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 4.905343696718 -0.865521903921 0.221555586226 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6105560641 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 1\mhardstex1_butadiene_pm6opt_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522443980E-01 A.U. after 2 cycles NFock= 1 Conv=0.55D-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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19574 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 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.50840 0.32405 -0.28404 0.30965 0.00226 2 1PX 0.05421 -0.22631 -0.23244 -0.14597 0.29116 3 1PY -0.08924 -0.10313 -0.23132 0.13394 -0.30507 4 1PZ 0.03971 0.01370 0.01213 -0.12955 0.11790 5 2 H 1S 0.18136 0.13800 -0.19873 0.27755 -0.26568 6 3 C 1S 0.36781 0.47758 0.37312 -0.22776 -0.04131 7 1PX 0.11686 0.02857 -0.10602 0.12951 0.34816 8 1PY 0.10338 0.09706 -0.13104 0.29623 -0.14091 9 1PZ -0.02204 -0.02765 0.01883 -0.11764 0.09464 10 4 H 1S 0.12215 0.21094 0.22886 -0.17464 -0.25330 11 5 H 1S 0.14536 0.17416 0.22755 -0.26517 0.14755 12 6 C 1S 0.50840 -0.32405 -0.28404 -0.30965 0.00226 13 1PX -0.05421 -0.22631 0.23244 -0.14597 -0.29116 14 1PY -0.08924 0.10313 -0.23131 -0.13394 -0.30507 15 1PZ -0.03971 0.01370 -0.01213 -0.12955 -0.11790 16 7 H 1S 0.18136 -0.13800 -0.19872 -0.27755 -0.26568 17 8 C 1S 0.36781 -0.47758 0.37312 0.22776 -0.04131 18 1PX -0.11686 0.02857 0.10602 0.12951 -0.34816 19 1PY 0.10338 -0.09706 -0.13104 -0.29623 -0.14091 20 1PZ 0.02204 -0.02765 -0.01883 -0.11764 -0.09464 21 9 H 1S 0.14536 -0.17416 0.22755 0.26517 0.14755 22 10 H 1S 0.12215 -0.21094 0.22886 0.17464 -0.25330 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 1 1 C 1S 0.00866 0.05360 -0.08176 0.05076 0.02544 2 1PX -0.31054 -0.04404 -0.06034 0.40071 -0.08553 3 1PY -0.30628 -0.24133 -0.20671 -0.14847 0.32681 4 1PZ 0.00017 0.24781 0.25008 0.11117 0.38973 5 2 H 1S -0.11287 -0.17837 -0.25738 -0.23391 0.14544 6 3 C 1S -0.01895 0.01252 0.01538 -0.00805 -0.04585 7 1PX 0.15642 0.44844 -0.19217 -0.31086 -0.14289 8 1PY 0.40269 0.07144 0.38442 0.11574 0.06709 9 1PZ -0.16567 0.15123 -0.08610 -0.12736 0.42740 10 4 H 1S -0.09522 -0.32548 0.17137 0.27259 0.01836 11 5 H 1S -0.27100 0.09249 -0.31054 -0.21707 0.04653 12 6 C 1S 0.00866 -0.05360 0.08176 0.05076 -0.02544 13 1PX 0.31054 -0.04404 -0.06034 -0.40071 -0.08553 14 1PY -0.30629 0.24133 0.20671 -0.14847 -0.32681 15 1PZ -0.00017 0.24781 0.25008 -0.11117 0.38973 16 7 H 1S -0.11287 0.17837 0.25738 -0.23392 -0.14544 17 8 C 1S -0.01895 -0.01252 -0.01538 -0.00805 0.04585 18 1PX -0.15642 0.44844 -0.19217 0.31086 -0.14289 19 1PY 0.40269 -0.07144 -0.38442 0.11574 -0.06709 20 1PZ 0.16567 0.15124 -0.08610 0.12736 0.42740 21 9 H 1S -0.27100 -0.09249 0.31053 -0.21707 -0.04653 22 10 H 1S -0.09522 0.32548 -0.17137 0.27260 -0.01836 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15998 0.19574 1 1 C 1S -0.00547 -0.00902 -0.00688 0.27189 -0.03600 2 1PX -0.07224 0.08608 -0.09146 0.57613 -0.04525 3 1PY 0.11066 -0.16873 0.21619 -0.02104 -0.35060 4 1PZ 0.41746 -0.41344 0.49317 0.12137 0.20127 5 2 H 1S -0.06056 -0.04697 -0.06011 0.05919 0.39829 6 3 C 1S 0.02270 0.02399 0.03303 -0.00370 -0.08192 7 1PX -0.07057 -0.07671 0.10636 0.13603 -0.01765 8 1PY 0.23480 0.23124 -0.13211 -0.00092 -0.29746 9 1PZ 0.49372 0.48054 -0.40994 0.03069 0.09042 10 4 H 1S -0.01038 -0.00734 -0.01033 0.21662 0.08776 11 5 H 1S -0.00857 0.00158 0.00259 -0.09532 -0.25140 12 6 C 1S -0.00547 0.00902 -0.00688 -0.27189 -0.03600 13 1PX 0.07224 0.08608 0.09146 0.57613 0.04525 14 1PY 0.11066 0.16873 0.21619 0.02104 -0.35060 15 1PZ -0.41746 -0.41344 -0.49317 0.12137 -0.20128 16 7 H 1S -0.06056 0.04697 -0.06011 -0.05919 0.39829 17 8 C 1S 0.02270 -0.02399 0.03303 0.00370 -0.08192 18 1PX 0.07057 -0.07671 -0.10636 0.13603 0.01765 19 1PY 0.23480 -0.23124 -0.13211 0.00092 -0.29746 20 1PZ -0.49372 0.48054 0.40994 0.03069 -0.09042 21 9 H 1S -0.00857 -0.00158 0.00259 0.09532 -0.25140 22 10 H 1S -0.01038 0.00734 -0.01033 -0.21662 0.08776 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 -0.24515 0.39088 0.26638 0.04284 -0.23184 2 1PX -0.04805 -0.15176 -0.17599 0.22241 0.20499 3 1PY -0.29876 -0.22520 -0.14655 -0.12027 0.03923 4 1PZ 0.07869 0.03272 0.04454 0.08822 0.00860 5 2 H 1S 0.43702 -0.15056 -0.10876 0.14940 0.18341 6 3 C 1S 0.07948 -0.19044 -0.09230 0.17746 0.40738 7 1PX 0.07978 -0.22670 -0.44251 -0.37062 -0.11925 8 1PY -0.18253 -0.36090 -0.12672 0.07864 0.09181 9 1PZ 0.10780 0.11594 -0.04472 -0.10392 -0.05646 10 4 H 1S 0.04510 -0.02367 -0.34984 -0.45970 -0.39278 11 5 H 1S -0.30249 -0.13352 0.13415 0.08339 -0.15138 12 6 C 1S 0.24515 -0.39087 0.26639 -0.04283 -0.23185 13 1PX -0.04805 -0.15176 0.17600 0.22242 -0.20498 14 1PY 0.29876 0.22519 -0.14656 0.12027 0.03924 15 1PZ 0.07869 0.03271 -0.04455 0.08822 -0.00859 16 7 H 1S -0.43702 0.15055 -0.10876 -0.14941 0.18340 17 8 C 1S -0.07948 0.19044 -0.09230 -0.17747 0.40738 18 1PX 0.07978 -0.22669 0.44251 -0.37063 0.11923 19 1PY 0.18253 0.36090 -0.12673 -0.07864 0.09181 20 1PZ 0.10780 0.11594 0.04471 -0.10392 0.05646 21 9 H 1S 0.30249 0.13352 0.13414 -0.08339 -0.15139 22 10 H 1S -0.04510 0.02366 -0.34984 0.45971 -0.39276 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17920 -0.01338 2 1PX 0.11240 -0.02091 3 1PY -0.15711 -0.28338 4 1PZ 0.10937 0.08054 5 2 H 1S 0.27962 0.20742 6 3 C 1S -0.20142 -0.37800 7 1PX -0.07844 -0.06679 8 1PY 0.30194 0.14906 9 1PZ -0.14616 -0.06872 10 4 H 1S 0.02442 0.16869 11 5 H 1S 0.42493 0.40845 12 6 C 1S -0.17920 0.01338 13 1PX -0.11239 -0.02092 14 1PY -0.15711 0.28338 15 1PZ -0.10937 0.08054 16 7 H 1S 0.27962 -0.20742 17 8 C 1S -0.20142 0.37800 18 1PX 0.07843 -0.06679 19 1PY 0.30195 -0.14906 20 1PZ 0.14616 -0.06872 21 9 H 1S 0.42493 -0.40845 22 10 H 1S 0.02442 -0.16869 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX -0.01170 0.97876 3 1PY 0.05837 -0.02667 1.03798 4 1PZ -0.02512 0.00894 -0.03115 0.99013 5 2 H 1S 0.56274 -0.27287 0.68032 -0.32758 0.85877 6 3 C 1S 0.32541 -0.30038 -0.39592 0.09594 -0.00798 7 1PX 0.32349 -0.11399 -0.40496 -0.05719 -0.00465 8 1PY 0.38963 -0.39578 -0.19115 0.39959 -0.02166 9 1PZ -0.09261 -0.05572 0.40220 0.79962 0.01317 10 4 H 1S -0.01424 -0.00119 0.00991 -0.00282 -0.02232 11 5 H 1S 0.00428 0.01144 0.01451 -0.00338 0.08890 12 6 C 1S 0.26147 0.46085 -0.02298 0.10659 -0.02064 13 1PX -0.46085 -0.63709 0.02241 -0.18305 0.02969 14 1PY -0.02298 -0.02241 0.09257 -0.01956 0.01341 15 1PZ -0.10659 -0.18305 0.01956 0.18111 -0.01623 16 7 H 1S -0.02064 -0.02969 0.01341 0.01623 -0.00239 17 8 C 1S -0.00453 -0.01081 0.00785 -0.00458 0.03270 18 1PX 0.01840 0.02878 0.00177 0.02116 -0.04104 19 1PY 0.00050 -0.00663 -0.01071 -0.01217 0.00360 20 1PZ 0.01514 -0.00265 0.03009 -0.01011 0.07034 21 9 H 1S -0.01915 -0.02848 0.00013 -0.00392 0.00638 22 10 H 1S 0.05261 0.07809 -0.00600 0.01770 -0.01135 6 7 8 9 10 6 3 C 1S 1.11920 7 1PX -0.03933 1.09644 8 1PY -0.05134 -0.04586 1.06593 9 1PZ 0.00989 0.02896 -0.02953 1.04956 10 4 H 1S 0.55679 -0.79037 0.04339 -0.17568 0.85116 11 5 H 1S 0.55356 0.27012 -0.68629 0.34069 -0.00047 12 6 C 1S -0.00453 -0.01840 0.00050 -0.01514 0.05261 13 1PX 0.01081 0.02878 0.00663 -0.00265 -0.07809 14 1PY 0.00785 -0.00177 -0.01071 -0.03009 -0.00600 15 1PZ 0.00458 0.02116 0.01217 -0.01011 -0.01770 16 7 H 1S 0.03270 0.04104 0.00360 -0.07034 -0.01135 17 8 C 1S -0.01060 -0.01277 0.01819 0.03163 0.00386 18 1PX 0.01277 0.00768 0.00471 0.00010 -0.00206 19 1PY 0.01819 -0.00471 0.04769 0.09508 -0.00700 20 1PZ -0.03163 0.00010 -0.09508 -0.13933 0.01000 21 9 H 1S 0.00229 0.00958 -0.00111 -0.00728 -0.00279 22 10 H 1S 0.00386 0.00206 -0.00700 -0.01000 0.00861 11 12 13 14 15 11 5 H 1S 0.84622 12 6 C 1S -0.01915 1.10586 13 1PX 0.02848 0.01170 0.97876 14 1PY 0.00013 0.05837 0.02667 1.03798 15 1PZ 0.00392 0.02512 0.00894 0.03115 0.99013 16 7 H 1S 0.00638 0.56274 0.27287 0.68032 0.32758 17 8 C 1S 0.00229 0.32541 0.30038 -0.39592 -0.09594 18 1PX -0.00958 -0.32349 -0.11399 0.40496 -0.05719 19 1PY -0.00111 0.38963 0.39578 -0.19115 -0.39959 20 1PZ 0.00728 0.09261 -0.05572 -0.40220 0.79962 21 9 H 1S 0.01502 0.00428 -0.01144 0.01451 0.00338 22 10 H 1S -0.00279 -0.01424 0.00119 0.00991 0.00282 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX 0.00465 0.03933 1.09644 19 1PY -0.02166 -0.05134 0.04586 1.06593 20 1PZ -0.01317 -0.00989 0.02896 0.02953 1.04956 21 9 H 1S 0.08890 0.55356 -0.27012 -0.68629 -0.34069 22 10 H 1S -0.02232 0.55679 0.79037 0.04339 0.17568 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03798 4 1PZ 0.00000 0.00000 0.00000 0.99013 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.11920 7 1PX 0.00000 1.09644 8 1PY 0.00000 0.00000 1.06593 9 1PZ 0.00000 0.00000 0.00000 1.04956 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84622 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 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 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04956 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 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03798 4 1PZ 0.99013 5 2 H 1S 0.85877 6 3 C 1S 1.11920 7 1PX 1.09644 8 1PY 1.06593 9 1PZ 1.04956 10 4 H 1S 0.85116 11 5 H 1S 0.84622 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03798 15 1PZ 0.99013 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09644 19 1PY 1.06593 20 1PZ 1.04956 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112720 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858772 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331124 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851162 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846221 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112720 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.858772 0.000000 0.000000 0.000000 8 C 0.000000 4.331125 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.112720 2 H 0.141228 3 C -0.331124 4 H 0.148838 5 H 0.153779 6 C -0.112720 7 H 0.141228 8 C -0.331125 9 H 0.153779 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028508 3 C -0.028508 6 C 0.028508 8 C -0.028508 APT charges: 1 1 C -0.085381 2 H 0.149130 3 C -0.427438 4 H 0.195533 5 H 0.168148 6 C -0.085381 7 H 0.149130 8 C -0.427438 9 H 0.168148 10 H 0.195533 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063749 3 C -0.063757 6 C 0.063749 8 C -0.063757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061055606407D+01 E-N=-1.143415609511D+02 KE=-1.311230508111D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034307 -1.013617 2 O -0.942007 -0.919936 3 O -0.802820 -0.789241 4 O -0.683119 -0.673576 5 O -0.614226 -0.577711 6 O -0.544816 -0.475383 7 O -0.536714 -0.498302 8 O -0.471848 -0.460860 9 O -0.434989 -0.423351 10 O -0.413326 -0.383747 11 O -0.358999 -0.340428 12 V 0.019436 -0.241452 13 V 0.063594 -0.213471 14 V 0.159984 -0.164497 15 V 0.195744 -0.190142 16 V 0.210839 -0.215667 17 V 0.214463 -0.145246 18 V 0.217529 -0.160814 19 V 0.232870 -0.178394 20 V 0.233339 -0.205550 21 V 0.235897 -0.192304 22 V 0.242624 -0.195011 Total kinetic energy from orbitals=-1.311230508111D+01 Exact polarizability: 50.206 0.000 36.605 -3.204 0.000 11.226 Approx polarizability: 30.369 0.000 29.170 -1.595 0.000 7.188 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2481 -0.9674 -0.1218 0.4577 0.6199 3.6551 Low frequencies --- 77.9400 281.9697 431.3520 Diagonal vibrational polarizability: 1.8277375 2.9958644 5.6198928 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 A Frequencies -- 77.9400 281.9697 431.3520 Red. masses -- 1.6802 2.2352 1.3833 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7313 7.4255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.11 0.02 0.08 -0.08 -0.05 0.07 -0.07 2 1 -0.15 0.17 0.44 -0.03 -0.04 -0.24 -0.12 0.16 0.20 3 6 0.07 -0.06 -0.08 0.20 -0.05 0.02 0.04 0.02 0.04 4 1 0.04 -0.05 0.07 0.22 -0.35 -0.07 -0.04 0.02 0.49 5 1 0.17 -0.18 -0.39 0.38 0.11 0.22 0.27 -0.07 -0.29 6 6 0.02 0.06 -0.11 -0.02 0.08 0.08 -0.05 -0.07 -0.07 7 1 0.15 0.17 -0.44 0.03 -0.04 0.24 -0.12 -0.16 0.20 8 6 -0.07 -0.06 0.08 -0.20 -0.05 -0.02 0.04 -0.02 0.04 9 1 -0.17 -0.18 0.39 -0.38 0.11 -0.22 0.27 0.07 -0.29 10 1 -0.04 -0.05 -0.07 -0.22 -0.35 0.07 -0.04 -0.02 0.49 4 5 6 A A A Frequencies -- 601.6964 675.2089 915.4094 Red. masses -- 1.7109 1.3262 1.5076 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8406 0.5699 5.0021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 2 1 0.02 0.12 -0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 3 6 0.05 0.03 -0.02 -0.02 -0.02 0.00 0.12 -0.01 0.03 4 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 5 1 0.27 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 6 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 7 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 8 6 0.05 -0.03 -0.02 0.02 -0.02 0.00 -0.12 -0.01 -0.03 9 1 0.27 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 10 1 0.11 0.38 -0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 7 8 9 A A A Frequencies -- 935.3399 972.9739 1038.6926 Red. masses -- 1.1660 1.3854 1.5462 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9875 4.7899 38.7376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.07 0.05 -0.05 -0.11 0.07 -0.08 0.00 2 1 0.20 -0.19 -0.54 -0.05 0.26 0.60 0.19 0.08 0.20 3 6 -0.01 0.00 -0.03 0.01 0.02 0.02 -0.10 0.03 -0.04 4 1 -0.06 -0.03 0.23 0.03 -0.02 -0.08 -0.12 -0.42 0.20 5 1 0.15 -0.05 -0.22 0.00 0.10 0.20 0.34 0.20 0.09 6 6 -0.01 -0.02 0.07 -0.05 -0.05 0.11 0.07 0.08 0.00 7 1 0.20 0.19 -0.54 0.05 0.26 -0.60 0.19 -0.08 0.20 8 6 -0.01 0.00 -0.03 -0.01 0.02 -0.02 -0.10 -0.03 -0.04 9 1 0.15 0.05 -0.22 0.00 0.10 -0.20 0.34 -0.20 0.09 10 1 -0.06 0.03 0.23 -0.03 -0.02 0.08 -0.12 0.42 0.20 10 11 12 A A A Frequencies -- 1045.1652 1046.8620 1136.8854 Red. masses -- 1.3422 1.3380 1.6112 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0944 134.8181 0.0670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 -0.01 0.02 0.03 0.11 -0.06 0.09 2 1 0.02 0.00 -0.02 -0.02 0.02 0.04 0.61 0.11 0.00 3 6 -0.02 0.04 0.11 0.03 -0.05 -0.10 0.02 0.05 -0.02 4 1 0.09 -0.18 -0.43 -0.08 0.21 0.42 0.04 -0.04 -0.01 5 1 0.09 -0.19 -0.46 -0.13 0.18 0.46 0.27 0.12 0.00 6 6 0.00 -0.01 0.03 -0.01 -0.02 0.03 -0.11 -0.06 -0.09 7 1 -0.02 0.00 0.02 -0.02 -0.02 0.04 -0.61 0.11 0.00 8 6 0.02 0.04 -0.11 0.03 0.05 -0.10 -0.02 0.05 0.02 9 1 -0.09 -0.19 0.46 -0.13 -0.18 0.46 -0.27 0.12 0.00 10 1 -0.09 -0.18 0.43 -0.08 -0.21 0.42 -0.04 -0.04 0.01 13 14 15 A A A Frequencies -- 1259.3630 1285.9743 1328.6433 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3137 0.2112 10.9207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 2 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 3 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 4 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 5 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 6 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 7 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 8 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 9 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 10 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 16 17 18 A A A Frequencies -- 1350.5252 1778.3964 1789.4445 Red. masses -- 1.2726 8.4041 9.0936 Frc consts -- 1.3676 15.6603 17.1563 IR Inten -- 24.4804 2.3342 0.9383 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.02 0.27 0.33 -0.07 -0.37 -0.28 0.05 2 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 -0.01 -0.20 0.09 3 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 0.24 0.29 -0.07 4 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 0.19 0.01 0.02 5 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 -0.11 0.18 -0.08 6 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 0.37 -0.28 -0.05 7 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 8 6 -0.03 0.06 0.02 -0.24 0.30 0.07 -0.24 0.29 0.07 9 1 0.42 -0.12 0.04 0.11 0.16 0.10 0.11 0.18 0.08 10 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 -0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 2721.5657 2723.6038 2746.5539 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7345 4.8128 IR Inten -- 34.3480 0.0498 73.6457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.04 0.02 2 1 0.13 -0.33 0.16 -0.12 0.29 -0.14 -0.19 0.50 -0.24 3 6 0.04 -0.03 0.02 -0.04 0.03 -0.02 0.03 -0.02 0.01 4 1 -0.39 -0.02 -0.07 0.42 0.02 0.08 -0.29 -0.01 -0.05 5 1 -0.11 0.38 -0.18 0.11 -0.39 0.18 -0.05 0.21 -0.10 6 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.02 0.04 0.02 7 1 0.13 0.33 0.16 0.12 0.29 0.14 -0.19 -0.50 -0.24 8 6 0.04 0.03 0.02 0.04 0.03 0.02 0.03 0.02 0.01 9 1 -0.11 -0.38 -0.18 -0.11 -0.39 -0.18 -0.05 -0.21 -0.10 10 1 -0.39 0.02 -0.07 -0.42 0.02 -0.08 -0.29 0.01 -0.05 22 23 24 A A A Frequencies -- 2752.6201 2784.5610 2790.5966 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3579 140.9370 74.7337 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.20 0.53 -0.26 0.01 -0.04 0.02 0.00 0.02 -0.01 3 6 0.03 -0.02 0.01 0.03 0.04 -0.01 -0.03 -0.04 0.01 4 1 -0.24 -0.01 -0.04 -0.49 0.01 -0.10 0.49 -0.01 0.10 5 1 -0.05 0.20 -0.09 0.15 -0.42 0.21 -0.15 0.43 -0.21 6 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.20 0.53 0.26 0.01 0.04 0.02 0.00 0.02 0.01 8 6 -0.03 -0.02 -0.01 0.03 -0.04 -0.01 0.03 -0.04 -0.01 9 1 0.05 0.20 0.09 0.15 0.42 0.21 0.15 0.43 0.21 10 1 0.24 -0.01 0.04 -0.49 -0.01 -0.10 -0.49 -0.01 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 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 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 -- 83.88577 322.58733 390.87216 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03252 0.26850 0.22159 Rotational constants (GHZ): 21.51427 5.59458 4.61722 Zero-point vibrational energy 206184.4 (Joules/Mol) 49.27926 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.14 405.69 620.62 865.71 971.47 (Kelvin) 1317.07 1345.74 1399.89 1494.45 1503.76 1506.20 1635.72 1811.94 1850.23 1911.62 1943.10 2558.71 2574.61 3915.72 3918.65 3951.67 3960.40 4006.36 4015.04 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= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.862 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 0.249667D-23 -23.602639 -54.347084 Total V=0 0.330572D+13 12.519266 28.826675 Vib (Bot) 0.434228D-35 -35.362282 -81.424664 Vib (Bot) 1 0.264317D+01 0.422125 0.971978 Vib (Bot) 2 0.681142D+00 -0.166762 -0.383984 Vib (Bot) 3 0.403510D+00 -0.394146 -0.907554 Vib (Bot) 4 0.247732D+00 -0.606019 -1.395410 Vib (V=0) 0.574940D+01 0.759622 1.749095 Vib (V=0) 1 0.319004D+01 0.503797 1.160035 Vib (V=0) 2 0.134496D+01 0.128709 0.296363 Vib (V=0) 3 0.114251D+01 0.057860 0.133228 Vib (V=0) 4 0.105801D+01 0.024488 0.056386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368156D+05 4.566032 10.513676 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012857 -0.000003654 0.000002783 2 1 0.000000389 0.000000120 -0.000000292 3 6 -0.000003886 0.000003788 0.000000839 4 1 0.000000421 -0.000000183 -0.000000309 5 1 0.000000602 -0.000000102 0.000000129 6 6 -0.000012787 -0.000003181 -0.000003011 7 1 -0.000000274 0.000000047 0.000000393 8 6 0.000003599 0.000003294 -0.000000696 9 1 -0.000000587 0.000000036 -0.000000162 10 1 -0.000000334 -0.000000164 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012857 RMS 0.000003765 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010810 RMS 0.000002189 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 0.10952 0.11245 0.13355 0.14015 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42690 0.77716 0.78879 Angle between quadratic step and forces= 75.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R2 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R3 2.77935 0.00001 0.00000 0.00003 0.00003 2.77938 R4 2.04112 0.00000 0.00000 0.00000 0.00000 2.04113 R5 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R6 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R7 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R8 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A2 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A3 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A4 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A5 2.15482 0.00000 0.00000 0.00001 0.00001 2.15483 A6 1.97709 0.00000 0.00000 -0.00001 -0.00001 1.97708 A7 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A8 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A9 2.12013 0.00000 0.00000 0.00001 0.00001 2.12013 A10 2.15482 0.00000 0.00000 0.00001 0.00001 2.15483 A11 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A12 1.97709 0.00000 0.00000 -0.00001 -0.00001 1.97708 D1 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D2 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13203 D3 3.12894 0.00000 0.00000 -0.00001 -0.00001 3.12893 D4 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D5 0.75110 0.00000 0.00000 -0.00008 -0.00008 0.75101 D6 -2.37703 0.00000 0.00000 -0.00007 -0.00007 -2.37710 D7 -2.37703 0.00000 0.00000 -0.00007 -0.00007 -2.37710 D8 0.77803 0.00000 0.00000 -0.00006 -0.00006 0.77798 D9 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D10 3.12894 0.00000 0.00000 -0.00001 -0.00001 3.12893 D11 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13203 D12 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000100 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-2.310188D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4708 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0801 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0811 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4745 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3725 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1484 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.258 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.462 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.2787 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.3725 -DE/DX = 0.0 ! ! A8 A(1,6,8) 124.1485 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4744 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.462 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.258 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2786 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0995 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.4524 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.2752 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.2767 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 43.0346 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -136.1937 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -136.1936 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 44.5781 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) -0.2767 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 179.2753 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4525 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C4H6|MH4815|06-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.719449,0.543235,0.152264|H,1.085369,1.470095,0 .603224|C,1.538398,-0.477843,-0.102232|H,2.595796,-0.458016,0.117241|H ,1.21319,-1.404435,-0.554476|C,-0.719448,0.543235,-0.152263|H,-1.08536 8,1.470095,-0.603224|C,-1.538398,-0.477842,0.102232|H,-1.213192,-1.404 435,0.554476|H,-2.595796,-0.458014,-0.117242||Version=EM64W-G09RevD.01 |State=1-A|HF=0.0464522|RMSD=5.499e-010|RMSF=3.765e-006|ZeroPoint=0.07 85315|Thermal=0.0834482|Dipole=-0.0000003,0.0561546,-0.0000005|DipoleD eriv=0.0630551,-0.0163052,0.0055812,0.0051223,-0.1904939,-0.0144239,0. 0100218,0.0147259,-0.1287038,0.0672652,0.0594523,-0.000216,0.0213443,0 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AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 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 Tue Feb 06 11:20:50 2018.