Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4808. 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 07-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\exercise1\exercise-1-l wy-butadiene-mo.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=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=5,98=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.71944 0.54324 -0.15231 C -1.5384 -0.47779 0.10228 C 0.71944 0.5432 0.15239 C 1.53838 -0.47783 -0.10225 H -1.08528 1.46995 -0.6036 H 1.0854 1.47006 0.60328 H -1.21329 -1.40433 0.55474 H -2.59575 -0.45817 -0.11744 H 1.21325 -1.40434 -0.55476 H 2.5958 -0.45809 0.11709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 -0.719440 0.543243 -0.152308 2 6 0 -1.538402 -0.477791 0.102276 3 6 0 0.719440 0.543201 0.152392 4 6 0 1.538380 -0.477834 -0.102247 5 1 0 -1.085281 1.469949 -0.603595 6 1 0 1.085401 1.470060 0.603284 7 1 0 -1.213292 -1.404325 0.554739 8 1 0 -2.595749 -0.458170 -0.117437 9 1 0 1.213248 -1.404335 -0.554764 10 1 0 2.595803 -0.458092 0.117091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333425 0.000000 3 C 1.470788 2.478465 0.000000 4 C 2.478478 3.083572 1.333423 0.000000 5 H 1.093748 2.120675 2.165040 3.305874 0.000000 6 H 2.165031 3.305976 1.093754 2.120673 2.483630 7 H 2.129983 1.081150 2.773120 2.976863 3.101544 8 H 2.127106 1.080112 3.473619 4.134204 2.497100 9 H 2.773142 2.976871 2.129979 1.081151 3.680642 10 H 3.473627 4.134278 2.127104 1.080112 4.217477 6 7 8 9 10 6 H 0.000000 7 H 3.680820 0.000000 8 H 4.217627 1.805053 0.000000 9 H 3.101543 2.668163 3.949043 0.000000 10 H 2.497092 3.949189 5.196847 1.805055 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 0.719440 0.543243 0.152308 2 6 0 1.538402 -0.477791 -0.102276 3 6 0 -0.719440 0.543201 -0.152392 4 6 0 -1.538380 -0.477834 0.102247 5 1 0 1.085281 1.469949 0.603595 6 1 0 -1.085401 1.470060 -0.603284 7 1 0 1.213292 -1.404325 -0.554739 8 1 0 2.595749 -0.458169 0.117437 9 1 0 -1.213248 -1.404335 0.554764 10 1 0 -2.595803 -0.458093 -0.117091 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5142880 5.5945091 4.6173302 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.359544199106 1.026580753697 0.287820155884 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 2.907158550864 -0.902893510895 -0.193273881930 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 C3 Shell 3 SP 6 bf 9 - 12 -1.359544938961 1.026500739038 -0.287979396806 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 C4 Shell 4 SP 6 bf 13 - 16 -2.907116799708 -0.902976150815 0.193218575946 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 H5 Shell 5 S 6 bf 17 - 17 2.050883081130 2.777801463687 1.140628993216 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 H6 Shell 6 S 6 bf 18 - 18 -2.051111420504 2.778010248496 -1.140041792315 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.292790103882 -2.653789169700 -1.048305037194 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 H8 Shell 8 S 6 bf 20 - 20 4.905254799481 -0.865814719617 0.221923515904 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 -2.292705946606 -2.653809156652 1.048351776421 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 -4.905356685188 -0.865669652359 -0.221270174589 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 70.6105696797 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=887893. 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) = 0.464522561411E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-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=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=6.75D-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 -0.80281 -0.68314 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43498 -0.41332 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21447 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 -0.68314 -0.61422 1 1 C 1S 0.50840 0.32406 -0.28403 -0.30965 -0.00226 2 1PX -0.05420 0.22630 0.23244 -0.14595 0.29113 3 1PY -0.08924 -0.10313 -0.23129 -0.13393 0.30507 4 1PZ -0.03971 -0.01369 -0.01214 -0.12962 0.11802 5 2 C 1S 0.36780 0.47758 0.37312 0.22775 0.04131 6 1PX -0.11686 -0.02857 0.10604 0.12952 0.34815 7 1PY 0.10337 0.09705 -0.13106 -0.29620 0.14085 8 1PZ 0.02205 0.02767 -0.01883 -0.11767 0.09472 9 3 C 1S 0.50840 -0.32405 -0.28403 0.30965 -0.00225 10 1PX 0.05420 0.22631 -0.23242 -0.14595 -0.29117 11 1PY -0.08923 0.10312 -0.23131 0.13393 0.30509 12 1PZ 0.03975 -0.01372 0.01212 -0.12958 -0.11790 13 4 C 1S 0.36781 -0.47758 0.37313 -0.22774 0.04129 14 1PX 0.11686 -0.02856 -0.10604 0.12952 -0.34815 15 1PY 0.10338 -0.09706 -0.13105 0.29619 0.14090 16 1PZ -0.02204 0.02764 0.01886 -0.11771 -0.09463 17 5 H 1S 0.18136 0.13800 -0.19872 -0.27757 0.26570 18 6 H 1S 0.18136 -0.13800 -0.19872 0.27755 0.26571 19 7 H 1S 0.14535 0.17416 0.22755 0.26517 -0.14752 20 8 H 1S 0.12215 0.21093 0.22888 0.17465 0.25329 21 9 H 1S 0.14535 -0.17416 0.22756 -0.26516 -0.14754 22 10 H 1S 0.12215 -0.21093 0.22888 -0.17466 0.25327 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43498 -0.41332 1 1 C 1S 0.00863 -0.05358 -0.08176 0.05077 -0.02545 2 1PX 0.31059 -0.04408 0.06035 -0.40067 -0.08559 3 1PY -0.30626 0.24130 -0.20664 -0.14841 -0.32690 4 1PZ -0.00019 0.24793 -0.25003 -0.11124 0.38963 5 2 C 1S -0.01894 -0.01254 0.01539 -0.00806 0.04584 6 1PX -0.15643 0.44834 0.19227 0.31085 -0.14301 7 1PY 0.40267 -0.07157 0.38439 0.11570 -0.06720 8 1PZ 0.16571 0.15131 0.08630 0.12747 0.42735 9 3 C 1S 0.00864 0.05356 0.08179 0.05076 0.02539 10 1PX -0.31056 -0.04407 0.06035 0.40069 -0.08555 11 1PY -0.30628 -0.24138 0.20670 -0.14849 0.32677 12 1PZ 0.00011 0.24786 -0.24996 0.11116 0.38975 13 4 C 1S -0.01893 0.01252 -0.01537 -0.00805 -0.04588 14 1PX 0.15640 0.44843 0.19221 -0.31085 -0.14291 15 1PY 0.40264 0.07154 -0.38438 0.11576 0.06727 16 1PZ -0.16580 0.15117 0.08627 -0.12742 0.42740 17 5 H 1S -0.11285 0.17842 -0.25736 -0.23387 -0.14543 18 6 H 1S -0.11285 -0.17842 0.25734 -0.23393 0.14539 19 7 H 1S -0.27098 -0.09243 -0.31058 -0.21708 -0.04651 20 8 H 1S -0.09523 0.32543 0.17144 0.27260 -0.01838 21 9 H 1S -0.27099 0.09242 0.31056 -0.21710 0.04646 22 10 H 1S -0.09521 -0.32547 -0.17140 0.27260 0.01839 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06359 0.15998 0.19575 1 1 C 1S 0.00547 0.00903 -0.00684 -0.27191 -0.03599 2 1PX -0.07230 0.08616 0.09150 0.57612 0.04527 3 1PY -0.11077 0.16884 0.21631 0.02100 -0.35050 4 1PZ 0.41744 -0.41339 -0.49309 0.12142 -0.20135 5 2 C 1S -0.02272 -0.02401 0.03301 0.00369 -0.08193 6 1PX -0.07069 -0.07682 -0.10646 0.13602 0.01757 7 1PY -0.23490 -0.23133 -0.13220 0.00090 -0.29745 8 1PZ 0.49365 0.48046 0.40991 0.03074 -0.09050 9 3 C 1S 0.00550 -0.00899 -0.00696 0.27192 -0.03605 10 1PX 0.07225 0.08608 -0.09150 0.57611 -0.04525 11 1PY -0.11063 -0.16875 0.21621 -0.02100 -0.35058 12 1PZ -0.41747 -0.41345 0.49314 0.12142 0.20126 13 4 C 1S -0.02268 0.02396 0.03308 -0.00370 -0.08189 14 1PX 0.07053 -0.07668 0.10636 0.13603 -0.01757 15 1PY -0.23494 0.23134 -0.13219 -0.00095 -0.29745 16 1PZ -0.49364 0.48048 -0.40993 0.03067 0.09052 17 5 H 1S 0.06058 0.04698 -0.06014 -0.05914 0.39824 18 6 H 1S 0.06060 -0.04701 -0.06006 0.05916 0.39830 19 7 H 1S 0.00858 -0.00157 0.00260 0.09534 -0.25144 20 8 H 1S 0.01037 0.00736 -0.01031 -0.21662 0.08786 21 9 H 1S 0.00860 0.00161 0.00256 -0.09534 -0.25147 22 10 H 1S 0.01038 -0.00733 -0.01036 0.21662 0.08782 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21753 0.23287 0.23334 1 1 C 1S -0.24503 -0.39093 -0.26634 -0.04285 -0.23197 2 1PX 0.04814 -0.15179 -0.17598 0.22238 -0.20503 3 1PY -0.29878 0.22509 0.14665 0.12039 0.03912 4 1PZ -0.07878 0.03267 0.04462 0.08833 -0.00870 5 2 C 1S 0.07941 0.19051 0.09239 -0.17742 0.40720 6 1PX -0.07975 -0.22668 -0.44250 -0.37067 0.11925 7 1PY -0.18267 0.36080 0.12673 -0.07850 0.09196 8 1PZ -0.10791 0.11596 -0.04480 -0.10399 0.05661 9 3 C 1S 0.24501 0.39096 -0.26631 0.04284 -0.23196 10 1PX 0.04810 -0.15181 0.17596 0.22239 0.20509 11 1PY 0.29879 -0.22508 0.14666 -0.12043 0.03910 12 1PZ -0.07861 0.03273 -0.04464 0.08827 0.00865 13 4 C 1S -0.07940 -0.19052 0.09237 0.17728 0.40729 14 1PX -0.07978 -0.22668 0.44255 -0.37064 -0.11934 15 1PY 0.18263 -0.36084 0.12668 0.07862 0.09198 16 1PZ -0.10794 0.11598 0.04472 -0.10390 -0.05652 17 5 H 1S 0.43697 0.15070 0.10864 -0.14950 0.18360 18 6 H 1S -0.43691 -0.15072 0.10860 0.14953 0.18362 19 7 H 1S -0.30259 0.13339 -0.13422 -0.08336 -0.15109 20 8 H 1S 0.04516 0.02361 0.34980 0.45972 -0.39268 21 9 H 1S 0.30256 -0.13341 -0.13423 0.08350 -0.15115 22 10 H 1S -0.04518 -0.02361 0.34984 -0.45960 -0.39281 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17913 -0.01342 2 1PX -0.11233 0.02096 3 1PY -0.15708 -0.28335 4 1PZ -0.10944 -0.08059 5 2 C 1S -0.20160 -0.37808 6 1PX 0.07825 0.06666 7 1PY 0.30187 0.14907 8 1PZ 0.14618 0.06873 9 3 C 1S -0.17913 0.01341 10 1PX 0.11227 0.02093 11 1PY -0.15714 0.28334 12 1PZ 0.10938 -0.08053 13 4 C 1S -0.20172 0.37798 14 1PX -0.07819 0.06665 15 1PY 0.30185 -0.14901 16 1PZ -0.14617 0.06874 17 5 H 1S 0.27957 0.20743 18 6 H 1S 0.27957 -0.20741 19 7 H 1S 0.42495 0.40846 20 8 H 1S 0.02471 0.16885 21 9 H 1S 0.42499 -0.40835 22 10 H 1S 0.02485 -0.16879 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.01169 0.97875 3 1PY 0.05838 0.02665 1.03796 4 1PZ 0.02513 0.00894 0.03116 0.99014 5 2 C 1S 0.32542 0.30041 -0.39590 -0.09601 1.11920 6 1PX -0.32348 -0.11394 0.40505 -0.05730 0.03933 7 1PY 0.38962 0.39586 -0.19097 -0.39973 -0.05132 8 1PZ 0.09262 -0.05579 -0.40236 0.79942 -0.00990 9 3 C 1S 0.26147 -0.46083 -0.02297 -0.10667 -0.00453 10 1PX 0.46084 -0.63706 -0.02239 -0.18316 -0.01081 11 1PY -0.02296 0.02238 0.09257 0.01955 0.00785 12 1PZ 0.10662 -0.18310 -0.01958 0.18104 -0.00459 13 4 C 1S -0.00453 0.01081 0.00785 0.00459 -0.01060 14 1PX -0.01840 0.02878 -0.00178 0.02117 -0.01277 15 1PY 0.00050 0.00662 -0.01072 0.01217 0.01820 16 1PZ -0.01514 -0.00266 -0.03009 -0.01012 0.03164 17 5 H 1S 0.56276 0.27280 0.68023 0.32780 -0.00798 18 6 H 1S -0.02063 0.02969 0.01342 -0.01621 0.03269 19 7 H 1S 0.00428 -0.01144 0.01451 0.00339 0.55355 20 8 H 1S -0.01424 0.00118 0.00991 0.00284 0.55679 21 9 H 1S -0.01915 0.02848 0.00012 0.00393 0.00229 22 10 H 1S 0.05261 -0.07809 -0.00600 -0.01771 0.00386 6 7 8 9 10 6 1PX 1.09644 7 1PY 0.04586 1.06591 8 1PZ 0.02898 0.02954 1.04959 9 3 C 1S 0.01839 0.00050 0.01515 1.10585 10 1PX 0.02877 -0.00663 -0.00263 -0.01169 0.97876 11 1PY 0.00177 -0.01071 0.03008 0.05837 -0.02666 12 1PZ 0.02116 -0.01216 -0.01012 -0.02514 0.00894 13 4 C 1S 0.01278 0.01820 -0.03164 0.32542 -0.30038 14 1PX 0.00769 -0.00470 0.00007 0.32349 -0.11397 15 1PY 0.00473 0.04773 -0.09509 0.38959 -0.39579 16 1PZ 0.00012 0.09508 -0.13925 -0.09273 -0.05567 17 5 H 1S 0.00465 -0.02166 -0.01317 -0.02064 -0.02970 18 6 H 1S -0.04105 0.00357 0.07034 0.56275 -0.27288 19 7 H 1S -0.27009 -0.68622 -0.34088 -0.01915 -0.02848 20 8 H 1S 0.79034 0.04329 0.17586 0.05261 0.07809 21 9 H 1S -0.00957 -0.00110 0.00727 0.00428 0.01144 22 10 H 1S -0.00206 -0.00700 0.01001 -0.01424 -0.00119 11 12 13 14 15 11 1PY 1.03796 12 1PZ -0.03116 0.99013 13 4 C 1S -0.39594 0.09594 1.11920 14 1PX -0.40494 -0.05713 -0.03933 1.09645 15 1PY -0.19104 0.39977 -0.05133 -0.04587 1.06593 16 1PZ 0.40228 0.79952 0.00989 0.02898 -0.02951 17 5 H 1S 0.01341 0.01623 0.03269 0.04103 0.00357 18 6 H 1S 0.68030 -0.32760 -0.00798 -0.00466 -0.02165 19 7 H 1S 0.00012 -0.00393 0.00229 0.00957 -0.00111 20 8 H 1S -0.00600 0.01770 0.00386 0.00206 -0.00700 21 9 H 1S 0.01452 -0.00337 0.55355 0.27012 -0.68623 22 10 H 1S 0.00992 -0.00281 0.55679 -0.79038 0.04335 16 17 18 19 20 16 1PZ 1.04957 17 5 H 1S -0.07036 0.85877 18 6 H 1S 0.01320 -0.00238 0.85877 19 7 H 1S -0.00728 0.08890 0.00639 0.84622 20 8 H 1S -0.01001 -0.02232 -0.01135 -0.00046 0.85116 21 9 H 1S 0.34084 0.00638 0.08890 0.01501 -0.00279 22 10 H 1S -0.17564 -0.01135 -0.02233 -0.00279 0.00861 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00046 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.00000 0.97875 3 1PY 0.00000 0.00000 1.03796 4 1PZ 0.00000 0.00000 0.00000 0.99014 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1.09644 7 1PY 0.00000 1.06591 8 1PZ 0.00000 0.00000 1.04959 9 3 C 1S 0.00000 0.00000 0.00000 1.10585 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97876 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PY 1.03796 12 1PZ 0.00000 0.99013 13 4 C 1S 0.00000 0.00000 1.11920 14 1PX 0.00000 0.00000 0.00000 1.09645 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06593 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PZ 1.04957 17 5 H 1S 0.00000 0.85877 18 6 H 1S 0.00000 0.00000 0.85877 19 7 H 1S 0.00000 0.00000 0.00000 0.84622 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 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 1.10585 2 1PX 0.97875 3 1PY 1.03796 4 1PZ 0.99014 5 2 C 1S 1.11920 6 1PX 1.09644 7 1PY 1.06591 8 1PZ 1.04959 9 3 C 1S 1.10585 10 1PX 0.97876 11 1PY 1.03796 12 1PZ 0.99013 13 4 C 1S 1.11920 14 1PX 1.09645 15 1PY 1.06593 16 1PZ 1.04957 17 5 H 1S 0.85877 18 6 H 1S 0.85877 19 7 H 1S 0.84622 20 8 H 1S 0.85116 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 4.112706 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331141 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112700 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331144 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858769 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858772 7 H 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846220 0.000000 0.000000 0.000000 8 H 0.000000 0.851165 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 -0.112706 2 C -0.331141 3 C -0.112700 4 C -0.331144 5 H 0.141231 6 H 0.141228 7 H 0.153780 8 H 0.148835 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 0.028525 2 C -0.028526 3 C 0.028528 4 C -0.028528 APT charges: 1 1 C -0.085364 2 C -0.427460 3 C -0.085367 4 C -0.427461 5 H 0.149130 6 H 0.149132 7 H 0.168160 8 H 0.195528 9 H 0.168153 10 H 0.195533 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063766 2 C -0.063772 3 C 0.063765 4 C -0.063775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1426 Z= 0.0007 Tot= 0.1426 N-N= 7.061056967967D+01 E-N=-1.143415680828D+02 KE=-1.311231611598D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034308 -1.013617 2 O -0.942008 -0.919938 3 O -0.802814 -0.789238 4 O -0.683136 -0.673593 5 O -0.614218 -0.577703 6 O -0.544816 -0.475381 7 O -0.536721 -0.498301 8 O -0.471848 -0.460867 9 O -0.434981 -0.423348 10 O -0.413318 -0.383738 11 O -0.359006 -0.340433 12 V 0.019445 -0.241447 13 V 0.063587 -0.213476 14 V 0.159979 -0.164503 15 V 0.195749 -0.190149 16 V 0.210838 -0.215645 17 V 0.214467 -0.145267 18 V 0.217533 -0.160801 19 V 0.232870 -0.178384 20 V 0.233341 -0.205527 21 V 0.235900 -0.192324 22 V 0.242623 -0.195021 Total kinetic energy from orbitals=-1.311231611598D+01 Exact polarizability: 50.201 -0.001 36.602 -3.205 0.000 11.230 Approx polarizability: 30.367 0.000 29.167 -1.596 0.000 7.190 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 --- -2.8776 -1.0526 -0.1763 0.3756 0.5681 2.4120 Low frequencies --- 77.8576 281.9656 431.2980 Diagonal vibrational polarizability: 1.8279838 2.9974981 5.6196663 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 -- 77.8575 281.9656 431.2980 Red. masses -- 1.6803 2.2349 1.3833 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1993 0.7318 7.4284 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 6 0.07 0.06 -0.08 0.20 0.05 0.02 -0.04 0.02 -0.04 3 6 0.02 -0.06 -0.11 -0.02 -0.08 0.08 0.05 -0.07 0.07 4 6 -0.07 0.06 0.08 -0.20 0.05 -0.02 -0.04 -0.02 -0.04 5 1 -0.15 -0.17 0.44 -0.03 0.04 -0.24 0.12 0.16 -0.20 6 1 0.15 -0.17 -0.44 0.03 0.04 0.24 0.12 -0.16 -0.20 7 1 0.17 0.18 -0.39 0.38 -0.11 0.22 -0.27 -0.07 0.29 8 1 0.04 0.05 0.07 0.22 0.35 -0.07 0.04 0.02 -0.49 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 -- 601.7068 675.1862 915.3863 Red. masses -- 1.7108 1.3262 1.5076 Frc consts -- 0.3649 0.3562 0.7443 IR Inten -- 1.8415 0.5702 5.0028 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 6 0.05 -0.03 -0.02 -0.02 0.02 0.00 -0.12 -0.01 -0.03 3 6 -0.09 0.14 0.02 0.03 -0.02 -0.11 0.08 -0.01 0.02 4 6 0.05 0.03 -0.02 0.02 0.02 0.00 0.12 -0.01 0.03 5 1 0.02 -0.12 -0.07 -0.08 0.01 0.08 0.02 -0.06 0.03 6 1 0.02 0.12 -0.07 0.08 0.01 -0.08 -0.02 -0.06 -0.03 7 1 0.27 -0.24 0.28 -0.15 -0.12 0.36 0.36 -0.16 0.02 8 1 0.11 0.38 -0.29 0.08 0.17 -0.52 -0.14 0.52 0.16 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 -- 935.3104 972.9315 1038.6629 Red. masses -- 1.1660 1.3855 1.5464 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9703 4.7912 38.6876 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 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 0.10 0.03 0.04 3 6 -0.01 0.02 0.07 -0.05 0.05 0.11 -0.07 0.08 0.00 4 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 0.10 -0.03 0.04 5 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 -0.19 0.08 -0.20 6 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 -0.19 -0.08 -0.20 7 1 0.15 0.05 -0.22 0.00 -0.10 0.20 -0.34 0.20 -0.09 8 1 -0.06 0.03 0.23 0.03 0.02 -0.08 0.12 -0.42 -0.20 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 -- 1045.1853 1046.8785 1136.8615 Red. masses -- 1.3421 1.3379 1.6111 Frc consts -- 0.8638 0.8639 1.2268 IR Inten -- 18.1170 134.8548 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 6 -0.02 -0.04 0.11 -0.03 -0.05 0.10 0.02 -0.05 -0.02 3 6 0.00 0.01 0.03 0.01 -0.02 -0.03 -0.11 0.06 -0.09 4 6 0.02 -0.04 -0.11 -0.03 0.05 0.10 -0.02 -0.05 0.02 5 1 0.02 0.00 -0.02 0.02 0.02 -0.04 0.61 -0.11 0.00 6 1 -0.02 0.00 0.02 0.02 -0.02 -0.04 -0.61 -0.11 0.00 7 1 0.09 0.19 -0.46 0.13 0.18 -0.46 0.27 -0.12 0.00 8 1 0.09 0.18 -0.43 0.08 0.21 -0.42 0.04 0.04 -0.01 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 -- 1259.3331 1285.9416 1328.6344 Red. masses -- 1.1427 1.3864 1.0873 Frc consts -- 1.0677 1.3507 1.1309 IR Inten -- 0.3135 0.2120 10.9252 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 6 0.01 0.05 0.03 0.02 0.06 0.02 0.02 -0.03 -0.01 3 6 -0.04 0.01 -0.03 0.09 -0.05 0.03 0.03 0.03 0.00 4 6 0.01 -0.05 0.03 -0.02 0.06 -0.02 0.02 0.03 -0.01 5 1 0.60 -0.28 0.03 0.50 -0.29 0.01 -0.14 0.04 -0.02 6 1 0.60 0.28 0.03 -0.50 -0.29 -0.01 -0.14 -0.04 -0.02 7 1 -0.19 0.12 0.01 -0.33 0.16 0.02 -0.46 0.15 -0.04 8 1 0.00 0.05 0.02 -0.01 0.08 0.03 -0.03 0.46 0.18 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 -- 1350.5064 1778.4289 1789.4656 Red. masses -- 1.2725 8.4041 9.0929 Frc consts -- 1.3674 15.6608 17.1553 IR Inten -- 24.4789 2.3372 0.9395 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 6 -0.03 0.06 0.02 0.24 -0.30 -0.07 -0.24 0.29 0.07 3 6 0.08 0.00 0.02 -0.27 -0.33 0.07 -0.37 -0.28 0.05 4 6 0.03 0.06 -0.02 0.24 0.30 -0.07 0.24 0.29 -0.07 5 1 0.09 -0.06 0.00 0.23 0.06 0.10 0.01 -0.20 -0.09 6 1 -0.09 -0.06 0.00 0.23 -0.06 0.10 -0.01 -0.20 0.09 7 1 0.42 -0.12 0.04 -0.11 -0.16 -0.10 0.11 0.18 0.08 8 1 0.02 -0.49 -0.20 0.20 0.03 0.08 -0.19 0.01 -0.02 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 -- 2721.5578 2723.5892 2746.5844 Red. masses -- 1.0803 1.0833 1.0828 Frc consts -- 4.7146 4.7346 4.8127 IR Inten -- 34.4513 0.0572 73.4910 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 6 0.04 0.03 0.02 -0.04 -0.03 -0.02 -0.03 -0.02 -0.01 3 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 -0.02 0.04 -0.02 4 6 0.04 -0.03 0.02 0.04 -0.03 0.02 -0.03 0.02 -0.01 5 1 0.13 0.33 0.16 -0.12 -0.29 -0.14 0.19 0.50 0.24 6 1 0.13 -0.33 0.16 0.12 -0.29 0.14 0.19 -0.50 0.24 7 1 -0.11 -0.38 -0.18 0.11 0.39 0.18 0.05 0.21 0.10 8 1 -0.39 0.02 -0.07 0.42 -0.02 0.08 0.29 -0.01 0.05 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 -- 2752.6515 2784.5748 2790.6085 Red. masses -- 1.0853 1.0550 1.0545 Frc consts -- 4.8452 4.8197 4.8381 IR Inten -- 128.3930 141.0034 74.6753 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 6 0.03 0.02 0.01 0.03 -0.04 -0.01 -0.03 0.04 0.01 3 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 -0.01 0.03 0.04 -0.01 0.03 0.04 -0.01 5 1 -0.20 -0.53 -0.26 0.01 0.04 0.02 0.00 -0.02 -0.01 6 1 0.20 -0.53 0.26 0.01 -0.04 0.02 0.00 -0.02 0.01 7 1 -0.05 -0.20 -0.09 0.15 0.42 0.21 -0.15 -0.43 -0.21 8 1 -0.24 0.01 -0.04 -0.49 -0.01 -0.10 0.49 0.01 0.10 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 -- 83.88570 322.59152 390.86249 X 0.99998 -0.00001 0.00661 Y 0.00001 1.00000 0.00001 Z -0.00661 -0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03252 0.26849 0.22160 Rotational constants (GHZ): 21.51429 5.59451 4.61733 Zero-point vibrational energy 206183.0 (Joules/Mol) 49.27892 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.02 405.69 620.54 865.72 971.44 (Kelvin) 1317.04 1345.70 1399.83 1494.40 1503.79 1506.22 1635.69 1811.90 1850.18 1911.61 1943.08 2558.76 2574.64 3915.71 3918.63 3951.72 3960.45 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= 0.051312 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= 0.097765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.622 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 7.865 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 0.250039D-23 -23.601993 -54.345597 Total V=0 0.330875D+13 12.519664 28.827592 Vib (Bot) 0.434877D-35 -35.361634 -81.423171 Vib (Bot) 1 0.264600D+01 0.422590 0.973049 Vib (Bot) 2 0.681154D+00 -0.166755 -0.383967 Vib (Bot) 3 0.403578D+00 -0.394073 -0.907386 Vib (Bot) 4 0.247725D+00 -0.606031 -1.395438 Vib (V=0) 0.575471D+01 0.760023 1.750018 Vib (V=0) 1 0.319283D+01 0.504175 1.160906 Vib (V=0) 2 0.134497D+01 0.128712 0.296370 Vib (V=0) 3 0.114255D+01 0.057877 0.133266 Vib (V=0) 4 0.105800D+01 0.024487 0.056383 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368153D+05 4.566029 10.513670 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001156 -0.000018733 0.000002066 2 6 -0.000005157 -0.000020177 -0.000003505 3 6 0.000003397 0.000010789 -0.000019718 4 6 0.000008036 -0.000013119 -0.000022072 5 1 0.000000920 0.000011095 0.000002159 6 1 -0.000003314 0.000001982 0.000014295 7 1 0.000005369 0.000008514 0.000002252 8 1 -0.000003185 0.000011017 0.000001732 9 1 -0.000007635 0.000002648 0.000012145 10 1 0.000000415 0.000005984 0.000010646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022072 RMS 0.000009990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00039 0.00682 0.01049 0.02285 0.02774 Eigenvalues --- 0.05124 0.05271 0.07079 0.07374 0.09368 Eigenvalues --- 0.11602 0.12182 0.14995 0.18721 0.23743 Eigenvalues --- 0.25169 0.34991 0.45213 0.52055 0.60663 Eigenvalues --- 0.62259 0.77429 1.50159 1.52297 Angle between quadratic step and forces= 72.23 degrees. Linear search not attempted -- first point. TrRot= 0.000009 -0.000013 -0.000047 0.000001 -0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.35954 0.00000 0.00000 -0.00002 -0.00001 -1.35956 Y1 1.02658 -0.00002 0.00000 -0.00002 -0.00004 1.02654 Z1 -0.28782 0.00000 0.00000 0.00000 -0.00005 -0.28787 X2 -2.90716 -0.00001 0.00000 0.00003 0.00004 -2.90712 Y2 -0.90289 -0.00002 0.00000 -0.00011 -0.00013 -0.90302 Z2 0.19327 0.00000 0.00000 -0.00016 -0.00021 0.19306 X3 1.35954 0.00000 0.00000 0.00005 0.00005 1.35960 Y3 1.02650 0.00001 0.00000 0.00006 0.00005 1.02655 Z3 0.28798 -0.00002 0.00000 -0.00034 -0.00038 0.28760 X4 2.90712 0.00001 0.00000 0.00003 0.00005 2.90716 Y4 -0.90298 -0.00001 0.00000 -0.00006 -0.00006 -0.90304 Z4 -0.19322 -0.00002 0.00000 0.00002 -0.00002 -0.19324 X5 -2.05088 0.00000 0.00000 -0.00018 -0.00017 -2.05106 Y5 2.77780 0.00001 0.00000 0.00028 0.00026 2.77806 Z5 -1.14063 0.00000 0.00000 0.00065 0.00061 -1.14002 X6 2.05111 0.00000 0.00000 -0.00001 -0.00001 2.05110 Y6 2.77801 0.00000 0.00000 0.00011 0.00010 2.77811 Z6 1.14004 0.00001 0.00000 -0.00033 -0.00037 1.13967 X7 -2.29279 0.00001 0.00000 0.00021 0.00023 -2.29256 Y7 -2.65379 0.00001 0.00000 -0.00023 -0.00025 -2.65404 Z7 1.04830 0.00000 0.00000 -0.00060 -0.00065 1.04765 X8 -4.90525 0.00000 0.00000 -0.00008 -0.00007 -4.90533 Y8 -0.86582 0.00001 0.00000 0.00028 0.00025 -0.86556 Z8 -0.22192 0.00000 0.00000 0.00033 0.00028 -0.22165 X9 2.29271 -0.00001 0.00000 -0.00012 -0.00011 2.29260 Y9 -2.65381 0.00000 0.00000 -0.00028 -0.00029 -2.65409 Z9 -1.04835 0.00001 0.00000 0.00065 0.00061 -1.04775 X10 4.90536 0.00000 0.00000 0.00000 0.00001 4.90536 Y10 -0.86567 0.00001 0.00000 0.00011 0.00011 -0.86556 Z10 0.22127 0.00001 0.00000 0.00024 0.00020 0.22147 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000651 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-1.197477D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 20:19:22 2018.