Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7856. 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\TS-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 1.32257 0.70362 -0.29001 C 0.44699 1.43722 0.48979 C -1.5765 0.69302 -0.22736 C -1.5765 -0.69305 -0.22735 C 0.44703 -1.43722 0.48978 C 1.32259 -0.70359 -0.29001 H 1.87008 1.21348 -1.08144 H 0.12649 1.06818 1.45732 H -2.07562 1.23565 0.57042 H -2.07561 -1.23566 0.57045 H 0.12652 -1.0682 1.45732 H 1.87011 -1.21344 -1.08145 H 0.39427 -2.5176 0.37924 H -1.47377 -1.23609 -1.16009 H -1.47376 1.23605 -1.16012 H 0.39421 2.5176 0.37926 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 1.322569 0.703619 -0.290008 2 6 0 0.446993 1.437219 0.489791 3 6 0 -1.576500 0.693023 -0.227359 4 6 0 -1.576497 -0.693047 -0.227345 5 6 0 0.447030 -1.437219 0.489781 6 6 0 1.322585 -0.703590 -0.290013 7 1 0 1.870079 1.213484 -1.081436 8 1 0 0.126492 1.068177 1.457323 9 1 0 -2.075624 1.235652 0.570415 10 1 0 -2.075608 -1.235660 0.570448 11 1 0 0.126519 -1.068198 1.457319 12 1 0 1.870105 -1.213436 -1.081446 13 1 0 0.394271 -2.517596 0.379237 14 1 0 -1.473765 -1.236090 -1.160089 15 1 0 -1.473763 1.236045 -1.160115 16 1 0 0.394211 2.517596 0.379262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383072 0.000000 3 C 2.899765 2.272148 0.000000 4 C 3.218569 3.024373 1.386070 0.000000 5 C 2.440866 2.874438 3.024383 2.272163 0.000000 6 C 1.407209 2.440864 3.218563 2.899778 1.383071 7 H 1.089077 2.131663 3.588765 4.030288 3.394115 8 H 2.148643 1.083988 2.424681 2.973245 2.704790 9 H 3.545575 2.531941 1.086285 2.146026 3.676211 10 H 4.006095 3.676181 2.146025 1.086285 2.531963 11 H 2.760982 2.704797 2.973266 2.424684 1.083990 12 H 2.145057 3.394113 4.030277 3.588782 2.131660 13 H 3.418458 3.956711 3.815753 2.753334 1.087298 14 H 3.512691 3.682118 2.145231 1.084187 2.540074 15 H 2.976581 2.540072 1.084187 2.145230 3.682111 16 H 2.144827 1.087298 2.753318 3.815742 3.956712 6 7 8 9 10 6 C 0.000000 7 H 2.145058 0.000000 8 H 2.760974 3.083262 0.000000 9 H 4.006098 4.277578 2.379909 0.000000 10 H 3.545590 4.929044 3.308090 2.471312 0.000000 11 H 2.148647 3.832930 2.136375 3.308135 2.379905 12 H 1.089076 2.426920 3.832922 4.929042 4.277604 13 H 2.144826 4.269957 3.753897 4.497088 2.789305 14 H 2.976602 4.145828 3.836837 3.076749 1.832205 15 H 3.512666 3.344844 3.072455 1.832204 3.076750 16 H 3.418457 2.452047 1.826117 2.789266 4.497053 11 12 13 14 15 11 H 0.000000 12 H 3.083264 0.000000 13 H 1.826118 2.452043 0.000000 14 H 3.072445 3.344871 2.738858 0.000000 15 H 3.836848 4.145793 4.466428 2.472135 0.000000 16 H 3.753903 4.269957 5.035192 4.466441 2.738865 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.322569 -0.703619 -0.290008 2 6 0 -0.446993 -1.437219 0.489791 3 6 0 1.576500 -0.693023 -0.227359 4 6 0 1.576497 0.693047 -0.227345 5 6 0 -0.447030 1.437219 0.489781 6 6 0 -1.322585 0.703590 -0.290013 7 1 0 -1.870079 -1.213484 -1.081436 8 1 0 -0.126492 -1.068177 1.457323 9 1 0 2.075624 -1.235652 0.570415 10 1 0 2.075608 1.235660 0.570448 11 1 0 -0.126519 1.068198 1.457319 12 1 0 -1.870105 1.213436 -1.081446 13 1 0 -0.394271 2.517596 0.379237 14 1 0 1.473765 1.236090 -1.160089 15 1 0 1.473763 -1.236045 -1.160115 16 1 0 -0.394211 -2.517596 0.379262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400383 3.4584455 2.2556438 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.499293258416 -1.329647172891 -0.548035696346 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.844694340377 -2.715950181011 0.925570852352 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 2.979153190918 -1.309623360086 -0.429646243847 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 2.979147390403 1.309669340923 -0.429619787681 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 C5 Shell 5 SP 6 bf 17 - 20 -0.844764532610 2.715950424946 0.925551955091 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 C6 Shell 6 SP 6 bf 21 - 24 -2.499323627374 1.329592448840 -0.548045144977 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 25 - 25 -3.533937165120 -2.293152439514 -2.043617870243 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 26 - 26 -0.239035260029 -2.018561839109 2.753941357155 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 27 - 27 3.922360908686 -2.335043514553 1.077928132090 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 28 - 28 3.922330438899 2.335059354359 1.077990493052 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 H11 Shell 11 S 6 bf 29 - 29 -0.239086485066 2.018601828032 2.753933798251 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 H12 Shell 12 S 6 bf 30 - 30 -3.533986527962 2.293061706907 -2.043636767505 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 H13 Shell 13 S 6 bf 31 - 31 -0.745064573936 4.757567080213 0.716654069457 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 H14 Shell 14 S 6 bf 32 - 32 2.785011993864 2.335871879569 -2.192250499773 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 H15 Shell 15 S 6 bf 33 - 33 2.785008448658 -2.335786233952 -2.192299632653 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 H16 Shell 16 S 6 bf 34 - 34 -0.744950713260 -4.757566826278 0.716701312610 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7699574287 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.113903665245 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.54D-01 Max=4.05D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.36D-02 Max=2.56D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.19D-03 Max=6.07D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.28D-03 Max=8.82D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.22D-04 Max=8.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.86D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.53D-06 Max=1.41D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 49 RMS=3.24D-07 Max=1.86D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 11 RMS=3.85D-08 Max=1.77D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.81D-09 Max=2.95D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 53.47 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.04235 -0.95557 -0.91977 -0.80506 -0.74630 Alpha occ. eigenvalues -- -0.65727 -0.61692 -0.58281 -0.53237 -0.50981 Alpha occ. eigenvalues -- -0.50305 -0.45550 -0.45204 -0.44168 -0.43244 Alpha occ. eigenvalues -- -0.33535 -0.32562 Alpha virt. eigenvalues -- 0.01125 0.03207 0.09048 0.18448 0.19223 Alpha virt. eigenvalues -- 0.21012 0.21155 0.21721 0.21800 0.22489 Alpha virt. eigenvalues -- 0.23032 0.23519 0.23774 0.23960 0.24321 Alpha virt. eigenvalues -- 0.24543 0.24943 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04235 -0.95557 -0.91977 -0.80506 -0.74630 1 1 C 1S 0.46206 -0.23786 0.30218 -0.27079 -0.14041 2 1PX 0.08109 0.01250 0.08139 0.15489 0.01509 3 1PY 0.07643 -0.05410 -0.21618 -0.21286 0.09258 4 1PZ 0.05569 -0.00547 0.06379 0.18322 -0.00110 5 2 C 1S 0.34913 -0.06554 0.47295 0.37686 -0.01403 6 1PX -0.06200 0.09205 -0.07362 0.05536 0.12926 7 1PY 0.10178 -0.03066 -0.00417 -0.08160 -0.02128 8 1PZ -0.05813 0.03031 -0.05651 0.11606 0.04776 9 3 C 1S 0.21656 0.54244 0.08167 -0.09851 0.42842 10 1PX -0.03278 0.03920 -0.02327 -0.04947 0.03756 11 1PY 0.05161 0.15588 -0.05829 -0.06189 -0.28935 12 1PZ 0.00766 -0.00627 0.00681 0.04464 -0.00606 13 4 C 1S 0.21656 0.54244 -0.08169 -0.09852 -0.42842 14 1PX -0.03278 0.03920 0.02327 -0.04947 -0.03756 15 1PY -0.05161 -0.15588 -0.05828 0.06188 -0.28935 16 1PZ 0.00766 -0.00627 -0.00681 0.04464 0.00605 17 5 C 1S 0.34912 -0.06555 -0.47295 0.37687 0.01403 18 1PX -0.06200 0.09205 0.07361 0.05536 -0.12925 19 1PY -0.10178 0.03066 -0.00417 0.08160 -0.02128 20 1PZ -0.05813 0.03032 0.05651 0.11606 -0.04776 21 6 C 1S 0.46206 -0.23787 -0.30218 -0.27079 0.14041 22 1PX 0.08110 0.01250 -0.08138 0.15488 -0.01509 23 1PY -0.07643 0.05409 -0.21618 0.21287 0.09258 24 1PZ 0.05569 -0.00547 -0.06379 0.18321 0.00109 25 7 H 1S 0.15923 -0.09775 0.14486 -0.18583 -0.09361 26 8 H 1S 0.15756 0.00020 0.17592 0.23809 0.04160 27 9 H 1S 0.08890 0.22275 0.05469 -0.01604 0.29858 28 10 H 1S 0.08890 0.22275 -0.05469 -0.01604 -0.29858 29 11 H 1S 0.15756 0.00020 -0.17592 0.23809 -0.04161 30 12 H 1S 0.15923 -0.09775 -0.14486 -0.18583 0.09361 31 13 H 1S 0.11902 -0.01303 -0.22405 0.21694 -0.01233 32 14 H 1S 0.09257 0.21500 -0.05630 -0.04552 -0.28867 33 15 H 1S 0.09257 0.21500 0.05630 -0.04552 0.28867 34 16 H 1S 0.11902 -0.01303 0.22405 0.21694 0.01233 6 7 8 9 10 O O O O O Eigenvalues -- -0.65727 -0.61692 -0.58281 -0.53237 -0.50981 1 1 C 1S 0.28974 0.00345 0.01365 -0.01964 0.01557 2 1PX -0.07165 0.13879 -0.16266 -0.22393 0.10193 3 1PY -0.17227 0.30682 0.02736 0.27551 0.03236 4 1PZ -0.12135 0.24569 -0.11431 -0.17194 0.06007 5 2 C 1S -0.24051 -0.06065 -0.00596 0.00511 -0.01974 6 1PX -0.16067 0.02628 0.06726 0.23971 -0.01559 7 1PY 0.12107 0.34445 -0.08635 -0.08089 0.03556 8 1PZ -0.25008 0.15157 0.12621 0.33484 -0.10928 9 3 C 1S 0.12275 -0.01072 -0.00404 -0.01708 -0.02040 10 1PX 0.02944 -0.01135 0.17404 -0.08356 0.12901 11 1PY -0.07954 0.06040 -0.02950 -0.15068 -0.58295 12 1PZ -0.03603 0.11065 0.46957 -0.18705 -0.00377 13 4 C 1S -0.12275 -0.01073 -0.00404 -0.01708 -0.02040 14 1PX -0.02945 -0.01135 0.17403 -0.08357 0.12900 15 1PY -0.07954 -0.06040 0.02949 0.15069 0.58295 16 1PZ 0.03602 0.11065 0.46957 -0.18704 -0.00375 17 5 C 1S 0.24051 -0.06065 -0.00596 0.00511 -0.01974 18 1PX 0.16067 0.02629 0.06725 0.23970 -0.01559 19 1PY 0.12108 -0.34444 0.08635 0.08090 -0.03560 20 1PZ 0.25008 0.15158 0.12621 0.33483 -0.10926 21 6 C 1S -0.28974 0.00345 0.01364 -0.01964 0.01557 22 1PX 0.07166 0.13880 -0.16265 -0.22393 0.10194 23 1PY -0.17226 -0.30681 -0.02737 -0.27552 -0.03236 24 1PZ 0.12135 0.24570 -0.11431 -0.17194 0.06009 25 7 H 1S 0.26748 -0.25565 0.11071 0.07146 -0.07443 26 8 H 1S -0.24688 0.14490 0.08493 0.25395 -0.07891 27 9 H 1S 0.06855 0.02371 0.29284 -0.06582 0.24725 28 10 H 1S -0.06855 0.02371 0.29284 -0.06583 0.24725 29 11 H 1S 0.24688 0.14490 0.08494 0.25395 -0.07889 30 12 H 1S -0.26747 -0.25565 0.11070 0.07146 -0.07444 31 13 H 1S 0.18528 -0.26247 0.04942 0.05165 -0.02428 32 14 H 1S -0.10285 -0.09108 -0.26880 0.16213 0.20120 33 15 H 1S 0.10286 -0.09107 -0.26880 0.16213 0.20119 34 16 H 1S -0.18528 -0.26247 0.04942 0.05165 -0.02425 11 12 13 14 15 O O O O O Eigenvalues -- -0.50305 -0.45550 -0.45204 -0.44168 -0.43244 1 1 C 1S 0.06751 0.05887 -0.02036 0.05129 -0.02601 2 1PX 0.13841 -0.24138 0.31439 -0.09812 0.15232 3 1PY 0.00046 -0.01797 0.24722 0.34855 -0.00311 4 1PZ 0.19852 -0.21376 -0.24679 0.24702 0.14706 5 2 C 1S 0.04417 -0.05062 0.01902 -0.00068 0.01496 6 1PX -0.07093 0.12381 0.30136 -0.12602 -0.11228 7 1PY 0.48832 0.00552 -0.08962 -0.32258 -0.04738 8 1PZ 0.12238 0.28914 -0.23626 -0.01815 -0.23237 9 3 C 1S 0.01278 -0.00443 -0.00178 0.00263 0.00324 10 1PX -0.00043 0.09795 -0.26004 0.19214 0.13898 11 1PY -0.00092 0.00410 0.00931 0.08892 -0.00197 12 1PZ 0.03821 0.28400 0.13656 -0.05393 0.38000 13 4 C 1S -0.01278 0.00443 -0.00178 0.00263 -0.00324 14 1PX 0.00044 -0.09791 -0.26005 0.19214 -0.13899 15 1PY -0.00087 0.00410 -0.00931 -0.08892 -0.00196 16 1PZ -0.03821 -0.28402 0.13652 -0.05395 -0.37999 17 5 C 1S -0.04418 0.05062 0.01903 -0.00068 -0.01496 18 1PX 0.07092 -0.12385 0.30134 -0.12601 0.11230 19 1PY 0.48832 0.00551 0.08963 0.32257 -0.04740 20 1PZ -0.12240 -0.28911 -0.23630 -0.01813 0.23237 21 6 C 1S -0.06751 -0.05886 -0.02036 0.05130 0.02601 22 1PX -0.13840 0.24134 0.31443 -0.09813 -0.15231 23 1PY 0.00045 -0.01794 -0.24721 -0.34855 -0.00309 24 1PZ -0.19852 0.21380 -0.24676 0.24701 -0.14708 25 7 H 1S -0.12225 0.26732 -0.09221 -0.21364 -0.17258 26 8 H 1S 0.18921 0.20104 -0.10360 -0.15831 -0.17964 27 9 H 1S 0.02732 0.20602 -0.01179 -0.00378 0.28299 28 10 H 1S -0.02730 -0.20602 -0.01181 -0.00380 -0.28300 29 11 H 1S -0.18921 -0.20103 -0.10362 -0.15830 0.17965 30 12 H 1S 0.12224 -0.26731 -0.09225 -0.21362 0.17260 31 13 H 1S 0.35043 0.05198 0.11938 0.25724 -0.06088 32 14 H 1S 0.02335 0.20840 -0.06080 -0.01844 0.27537 33 15 H 1S -0.02333 -0.20839 -0.06083 -0.01846 -0.27538 34 16 H 1S -0.35043 -0.05199 0.11937 0.25725 0.06086 16 17 18 19 20 O O V V V Eigenvalues -- -0.33535 -0.32562 0.01125 0.03207 0.09048 1 1 C 1S -0.01549 -0.00883 0.00752 -0.02497 -0.05949 2 1PX 0.28345 0.24696 -0.27645 0.28509 0.34682 3 1PY 0.02695 0.03986 -0.05229 0.01423 0.01127 4 1PZ -0.24735 -0.27145 0.23097 -0.23715 -0.31188 5 2 C 1S 0.04725 0.06734 0.07999 0.01483 -0.04809 6 1PX 0.07607 0.47162 0.47779 -0.05807 -0.34667 7 1PY 0.04513 0.14772 0.12578 -0.00011 -0.07753 8 1PZ 0.01965 -0.27624 -0.29243 0.03803 0.18024 9 3 C 1S -0.07580 -0.02270 -0.03300 -0.07392 0.05369 10 1PX 0.53550 -0.15538 0.15179 0.54951 -0.31504 11 1PY 0.11610 0.01675 0.03186 0.07253 -0.04722 12 1PZ -0.18190 0.06974 -0.05369 -0.19076 0.11111 13 4 C 1S -0.07580 0.02269 -0.03301 0.07392 -0.05369 14 1PX 0.53549 0.15546 0.15182 -0.54951 0.31503 15 1PY -0.11610 0.01674 -0.03186 0.07252 -0.04722 16 1PZ -0.18188 -0.06976 -0.05370 0.19076 -0.11111 17 5 C 1S 0.04726 -0.06733 0.07999 -0.01483 0.04809 18 1PX 0.07614 -0.47162 0.47780 0.05810 0.34667 19 1PY -0.04515 0.14771 -0.12577 -0.00011 -0.07752 20 1PZ 0.01961 0.27624 -0.29242 -0.03805 -0.18024 21 6 C 1S -0.01549 0.00883 0.00752 0.02497 0.05949 22 1PX 0.28349 -0.24692 -0.27644 -0.28511 -0.34682 23 1PY -0.02695 0.03985 0.05229 0.01423 0.01127 24 1PZ -0.24739 0.27142 0.23095 0.23717 0.31188 25 7 H 1S 0.01097 0.05127 0.02609 0.01473 0.01204 26 8 H 1S 0.08341 0.01015 -0.02356 0.05727 0.02714 27 9 H 1S -0.01589 -0.03596 -0.03196 0.04795 -0.00831 28 10 H 1S -0.01589 0.03596 -0.03195 -0.04795 0.00831 29 11 H 1S 0.08341 -0.01014 -0.02356 -0.05727 -0.02714 30 12 H 1S 0.01098 -0.05127 0.02609 -0.01473 -0.01204 31 13 H 1S -0.01126 0.04004 -0.01722 -0.00260 0.00712 32 14 H 1S -0.02281 0.05610 -0.02901 -0.04162 0.00931 33 15 H 1S -0.02280 -0.05610 -0.02901 0.04162 -0.00931 34 16 H 1S -0.01126 -0.04004 -0.01722 0.00260 -0.00712 21 22 23 24 25 V V V V V Eigenvalues -- 0.18448 0.19223 0.21012 0.21155 0.21721 1 1 C 1S 0.16274 0.06931 -0.01274 0.01761 0.36197 2 1PX -0.05460 0.29424 -0.01333 0.00154 0.25815 3 1PY 0.57411 -0.06428 -0.02356 -0.01239 -0.02988 4 1PZ -0.02925 0.30739 -0.00306 0.00262 0.18111 5 2 C 1S 0.02904 -0.15187 -0.01672 -0.01066 -0.21262 6 1PX -0.11153 0.22344 -0.00653 0.00636 0.24225 7 1PY 0.22155 -0.10816 0.00437 -0.02936 -0.08060 8 1PZ -0.02595 0.29376 -0.01722 -0.01021 0.32907 9 3 C 1S 0.00754 0.00414 0.19340 -0.02482 0.00639 10 1PX -0.00051 -0.00520 -0.07399 -0.15016 -0.01192 11 1PY 0.01457 -0.00233 0.62800 0.01996 0.01631 12 1PZ 0.00110 -0.00199 0.01951 -0.41112 0.00104 13 4 C 1S -0.00754 0.00414 -0.19340 -0.02485 -0.00640 14 1PX 0.00051 -0.00519 0.07401 -0.15014 0.01193 15 1PY 0.01457 0.00233 0.62800 -0.01984 0.01631 16 1PZ -0.00110 -0.00199 -0.01942 -0.41113 -0.00102 17 5 C 1S -0.02903 -0.15187 0.01672 -0.01065 0.21260 18 1PX 0.11152 0.22344 0.00653 0.00636 -0.24223 19 1PY 0.22155 0.10817 0.00436 0.02936 -0.08053 20 1PZ 0.02594 0.29376 0.01722 -0.01022 -0.32908 21 6 C 1S -0.16274 0.06930 0.01273 0.01761 -0.36191 22 1PX 0.05458 0.29423 0.01333 0.00154 -0.25813 23 1PY 0.57411 0.06430 -0.02356 0.01239 -0.02985 24 1PZ 0.02924 0.30739 0.00306 0.00262 -0.18111 25 7 H 1S 0.10662 0.32065 -0.01154 -0.01495 -0.04636 26 8 H 1S -0.06848 -0.18571 0.02389 0.02334 -0.18209 27 9 H 1S 0.00506 -0.00063 0.17517 0.41360 0.00345 28 10 H 1S -0.00506 -0.00064 -0.17525 0.41357 -0.00346 29 11 H 1S 0.06848 -0.18570 -0.02389 0.02334 0.18214 30 12 H 1S -0.10663 0.32065 0.01154 -0.01495 0.04631 31 13 H 1S -0.24633 0.04026 -0.01667 -0.02195 -0.11922 32 14 H 1S -0.00194 -0.00639 -0.17066 -0.36542 -0.00461 33 15 H 1S 0.00194 -0.00639 0.17073 -0.36539 0.00463 34 16 H 1S 0.24633 0.04026 0.01668 -0.02195 0.11915 26 27 28 29 30 V V V V V Eigenvalues -- 0.21800 0.22489 0.23032 0.23519 0.23774 1 1 C 1S 0.25008 -0.33551 -0.03805 0.03161 -0.13458 2 1PX 0.06021 0.13447 -0.05974 -0.03582 -0.05853 3 1PY -0.15672 -0.04125 0.05390 -0.02720 -0.27665 4 1PZ 0.03756 0.19284 -0.08092 -0.05873 -0.08121 5 2 C 1S -0.09261 0.14505 0.41444 -0.00064 -0.20717 6 1PX 0.09945 0.02915 0.02871 -0.00803 -0.02037 7 1PY -0.41600 0.11333 -0.09426 0.02292 0.36863 8 1PZ -0.05700 0.14418 0.16067 0.00963 0.02255 9 3 C 1S -0.00949 0.05972 0.08911 0.48129 -0.05440 10 1PX -0.00014 0.02207 0.01679 0.12821 -0.00648 11 1PY 0.01050 0.02325 -0.06138 0.04617 -0.03302 12 1PZ 0.03190 0.01080 -0.01403 0.05183 0.00955 13 4 C 1S -0.00950 -0.05972 0.08911 -0.48128 0.05441 14 1PX -0.00014 -0.02207 0.01679 -0.12820 0.00648 15 1PY -0.01051 0.02325 0.06138 0.04617 -0.03301 16 1PZ 0.03189 -0.01080 -0.01403 -0.05183 -0.00955 17 5 C 1S -0.09266 -0.14505 0.41444 0.00064 0.20717 18 1PX 0.09950 -0.02916 0.02871 0.00803 0.02037 19 1PY 0.41602 0.11331 0.09426 0.02292 0.36862 20 1PZ -0.05694 -0.14419 0.16066 -0.00963 -0.02254 21 6 C 1S 0.25017 0.33551 -0.03805 -0.03161 0.13460 22 1PX 0.06026 -0.13447 -0.05975 0.03582 0.05853 23 1PY 0.15673 -0.04126 -0.05390 -0.02720 -0.27664 24 1PZ 0.03760 -0.19283 -0.08093 0.05873 0.08120 25 7 H 1S -0.19612 0.42407 -0.02164 -0.08369 -0.09690 26 8 H 1S 0.23898 -0.29661 -0.36349 -0.00340 0.02098 27 9 H 1S -0.02134 -0.04228 -0.06848 -0.39912 0.01619 28 10 H 1S -0.02133 0.04228 -0.06848 0.39911 -0.01619 29 11 H 1S 0.23895 0.29661 -0.36349 0.00340 -0.02099 30 12 H 1S -0.19614 -0.42407 -0.02165 0.08370 0.09688 31 13 H 1S -0.33767 -0.01168 -0.34672 -0.03262 -0.44790 32 14 H 1S 0.04216 0.02223 -0.09253 0.26941 -0.02687 33 15 H 1S 0.04216 -0.02223 -0.09252 -0.26942 0.02687 34 16 H 1S -0.33769 0.01169 -0.34672 0.03261 0.44790 31 32 33 34 V V V V Eigenvalues -- 0.23960 0.24321 0.24543 0.24943 1 1 C 1S -0.28424 0.05014 -0.00777 -0.05194 2 1PX 0.05236 -0.03531 -0.00379 0.17962 3 1PY 0.23358 -0.04119 -0.01091 0.05121 4 1PZ 0.12677 -0.04148 -0.00454 0.25760 5 2 C 1S 0.09750 0.07509 0.00033 -0.31014 6 1PX -0.13255 0.05177 -0.00124 -0.02477 7 1PY -0.15040 0.03255 0.01233 -0.10637 8 1PZ -0.23152 0.09033 0.00504 -0.19621 9 3 C 1S -0.08766 -0.35372 0.08921 0.04518 10 1PX -0.01320 -0.05943 -0.14257 -0.00163 11 1PY 0.06527 0.26669 0.00273 -0.01141 12 1PZ 0.01309 0.04729 -0.46392 0.00122 13 4 C 1S -0.08766 -0.35373 -0.08921 -0.04518 14 1PX -0.01320 -0.05943 0.14257 0.00163 15 1PY -0.06527 -0.26669 0.00272 -0.01141 16 1PZ 0.01308 0.04728 0.46392 -0.00122 17 5 C 1S 0.09751 0.07509 -0.00033 0.31013 18 1PX -0.13256 0.05177 0.00124 0.02477 19 1PY 0.15041 -0.03255 0.01233 -0.10636 20 1PZ -0.23152 0.09034 -0.00504 0.19621 21 6 C 1S -0.28424 0.05014 0.00777 0.05194 22 1PX 0.05237 -0.03531 0.00379 -0.17962 23 1PY -0.23360 0.04119 -0.01091 0.05120 24 1PZ 0.12677 -0.04148 0.00454 -0.25760 25 7 H 1S 0.37130 -0.08665 -0.00178 0.26391 26 8 H 1S 0.17641 -0.14446 -0.00816 0.40846 27 9 H 1S 0.07944 0.32634 0.28665 -0.04438 28 10 H 1S 0.07944 0.32635 -0.28666 0.04438 29 11 H 1S 0.17641 -0.14447 0.00816 -0.40846 30 12 H 1S 0.37131 -0.08665 0.00179 -0.26391 31 13 H 1S -0.21557 -0.01875 -0.01281 -0.08551 32 14 H 1S 0.09206 0.37154 0.41676 0.03873 33 15 H 1S 0.09207 0.37153 -0.41676 -0.03873 34 16 H 1S -0.21555 -0.01875 0.01280 0.08551 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10253 2 1PX -0.05664 0.99878 3 1PY -0.02951 0.02673 0.99231 4 1PZ -0.02759 0.01303 0.02094 1.05125 5 2 C 1S 0.29445 0.37491 -0.24159 0.23779 1.13187 6 1PX -0.33788 0.27589 0.31803 -0.66387 0.04965 7 1PY 0.26635 0.36254 -0.08029 0.13292 -0.02863 8 1PZ -0.26086 -0.56265 0.17595 0.11098 0.02653 9 3 C 1S -0.00041 -0.02053 -0.00424 0.02078 0.00542 10 1PX 0.00297 -0.00202 0.00101 0.00801 -0.09546 11 1PY -0.00031 0.02095 0.00514 -0.01781 -0.01239 12 1PZ 0.00378 -0.00102 -0.00538 0.00139 0.02644 13 4 C 1S -0.00365 -0.02870 -0.00437 0.02091 -0.00421 14 1PX 0.00409 0.17535 0.02080 -0.13801 0.03244 15 1PY 0.00053 -0.02370 -0.00468 0.01926 -0.00171 16 1PZ -0.00130 -0.06058 -0.00815 0.04684 -0.01221 17 5 C 1S -0.00244 0.00390 -0.00742 -0.01375 -0.03212 18 1PX 0.00487 0.00740 0.02824 0.01782 -0.04110 19 1PY 0.01375 -0.01783 0.01724 0.00213 0.02759 20 1PZ -0.01096 0.00699 -0.00123 -0.00895 0.02076 21 6 C 1S 0.28752 -0.01947 0.48863 0.03777 -0.00244 22 1PX -0.01946 0.30448 -0.01291 -0.18024 0.00390 23 1PY -0.48863 0.01293 -0.64470 -0.02227 0.00742 24 1PZ 0.03777 -0.18024 0.02227 0.25440 -0.01375 25 7 H 1S 0.56379 -0.40590 -0.37284 -0.58684 -0.01003 26 8 H 1S 0.00280 -0.03383 0.00559 0.00452 0.55707 27 9 H 1S 0.00668 -0.02481 -0.00668 0.02564 -0.00240 28 10 H 1S 0.00111 0.00589 0.00126 -0.00476 0.00648 29 11 H 1S -0.01711 0.02440 -0.01757 -0.02167 0.00437 30 12 H 1S -0.01994 0.00952 -0.01949 -0.01154 0.04024 31 13 H 1S 0.04865 -0.00290 0.06630 0.00942 0.01275 32 14 H 1S 0.00095 0.00363 -0.00050 -0.00230 0.00675 33 15 H 1S 0.00133 -0.02502 -0.00376 0.01946 0.00459 34 16 H 1S -0.01399 -0.02238 0.00075 0.00194 0.55563 6 7 8 9 10 6 1PX 0.98824 7 1PY 0.01174 1.08734 8 1PZ 0.02657 0.04489 1.06832 9 3 C 1S 0.07440 0.02953 -0.04674 1.12687 10 1PX -0.28893 -0.09788 0.15727 -0.00206 1.01255 11 1PY -0.06182 -0.01006 0.03592 -0.06345 0.00311 12 1PZ 0.10485 0.03021 -0.05787 -0.00027 0.03591 13 4 C 1S 0.00593 -0.00294 -0.01054 0.30289 -0.08744 14 1PX 0.01071 0.00752 0.01870 -0.08744 0.78903 15 1PY 0.01525 0.00575 -0.01082 -0.49218 -0.06041 16 1PZ -0.00391 -0.00284 -0.00809 0.03007 -0.23737 17 5 C 1S -0.04110 -0.02759 0.02076 -0.00421 0.03244 18 1PX -0.22513 -0.06483 0.13278 0.00593 0.01071 19 1PY 0.06482 0.02338 -0.04285 0.00294 -0.00752 20 1PZ 0.13277 0.04285 -0.11924 -0.01054 0.01870 21 6 C 1S 0.00487 -0.01375 -0.01096 -0.00365 0.00409 22 1PX 0.00740 0.01783 0.00699 -0.02870 0.17534 23 1PY -0.02824 0.01723 0.00123 0.00437 -0.02080 24 1PZ 0.01782 -0.00213 -0.00895 0.02091 -0.13801 25 7 H 1S 0.01883 -0.00540 0.01620 0.00243 -0.01837 26 8 H 1S 0.27731 0.30391 0.69563 0.00440 -0.02149 27 9 H 1S 0.01779 -0.00088 -0.01025 0.55898 0.33117 28 10 H 1S 0.02422 0.00924 -0.01469 -0.00890 0.02298 29 11 H 1S 0.00321 0.01588 -0.00040 -0.00602 0.04547 30 12 H 1S -0.05955 0.02939 -0.01869 0.00208 0.00056 31 13 H 1S 0.01549 0.00948 -0.00418 0.00637 0.00361 32 14 H 1S 0.02418 0.00902 -0.01316 -0.00754 0.02351 33 15 H 1S 0.01200 0.00218 -0.00812 0.56007 -0.12605 34 16 H 1S 0.04577 -0.80586 -0.11114 -0.00284 0.00176 11 12 13 14 15 11 1PY 1.02614 12 1PZ 0.00200 1.11446 13 4 C 1S 0.49218 0.03008 1.12687 14 1PX 0.06043 -0.23738 -0.00206 1.01255 15 1PY -0.65114 0.02109 0.06345 -0.00311 1.02614 16 1PZ -0.02110 0.18340 -0.00026 0.03591 -0.00200 17 5 C 1S 0.00171 -0.01221 0.00542 -0.09546 0.01239 18 1PX -0.01525 -0.00391 0.07440 -0.28894 0.06182 19 1PY 0.00575 0.00284 -0.02953 0.09788 -0.01006 20 1PZ 0.01082 -0.00810 -0.04674 0.15727 -0.03592 21 6 C 1S -0.00053 -0.00130 -0.00041 0.00297 0.00031 22 1PX 0.02370 -0.06058 -0.02053 -0.00202 -0.02095 23 1PY -0.00468 0.00815 0.00424 -0.00101 0.00514 24 1PZ -0.01927 0.04684 0.02078 0.00801 0.01781 25 7 H 1S -0.00082 0.00449 0.00208 0.00056 -0.00009 26 8 H 1S 0.00114 0.01274 -0.00602 0.04547 -0.00704 27 9 H 1S -0.39757 0.62449 -0.00890 0.02298 0.01608 28 10 H 1S -0.01608 -0.01822 0.55898 0.33116 0.39756 29 11 H 1S 0.00704 -0.01368 0.00440 -0.02149 -0.00114 30 12 H 1S 0.00009 -0.00016 0.00243 -0.01837 0.00082 31 13 H 1S 0.00999 -0.00113 -0.00284 0.00176 0.00033 32 14 H 1S -0.01363 0.00098 0.56007 -0.12605 0.39853 33 15 H 1S -0.39851 -0.69384 -0.00754 0.02350 0.01363 34 16 H 1S -0.00033 0.00011 0.00637 0.00361 -0.00999 16 17 18 19 20 16 1PZ 1.11446 17 5 C 1S 0.02644 1.13187 18 1PX 0.10484 0.04965 0.98824 19 1PY -0.03021 0.02863 -0.01174 1.08734 20 1PZ -0.05786 0.02653 0.02657 -0.04489 1.06832 21 6 C 1S 0.00378 0.29445 -0.33788 -0.26636 -0.26086 22 1PX -0.00102 0.37490 0.27591 -0.36254 -0.56264 23 1PY 0.00538 0.24160 -0.31802 -0.08031 -0.17596 24 1PZ 0.00139 0.23779 -0.66387 -0.13293 0.11098 25 7 H 1S -0.00016 0.04024 -0.05955 -0.02939 -0.01869 26 8 H 1S -0.01368 0.00437 0.00321 -0.01588 -0.00040 27 9 H 1S -0.01822 0.00648 0.02422 -0.00924 -0.01469 28 10 H 1S 0.62450 -0.00240 0.01779 0.00088 -0.01025 29 11 H 1S 0.01274 0.55707 0.27731 -0.30390 0.69563 30 12 H 1S 0.00449 -0.01003 0.01883 0.00540 0.01620 31 13 H 1S 0.00011 0.55563 0.04576 0.80586 -0.11115 32 14 H 1S -0.69383 0.00459 0.01201 -0.00218 -0.00812 33 15 H 1S 0.00098 0.00675 0.02418 -0.00902 -0.01316 34 16 H 1S -0.00113 0.01275 0.01549 -0.00948 -0.00418 21 22 23 24 25 21 6 C 1S 1.10253 22 1PX -0.05664 0.99878 23 1PY 0.02951 -0.02673 0.99231 24 1PZ -0.02759 0.01303 -0.02094 1.05125 25 7 H 1S -0.01994 0.00952 0.01949 -0.01154 0.86415 26 8 H 1S -0.01711 0.02440 0.01757 -0.02167 0.07836 27 9 H 1S 0.00111 0.00589 -0.00126 -0.00476 -0.00062 28 10 H 1S 0.00668 -0.02481 0.00668 0.02564 0.00196 29 11 H 1S 0.00280 -0.03383 -0.00559 0.00452 0.00761 30 12 H 1S 0.56379 -0.40590 0.37282 -0.58685 -0.01628 31 13 H 1S -0.01399 -0.02238 -0.00075 0.00194 -0.01247 32 14 H 1S 0.00133 -0.02502 0.00376 0.01946 0.00236 33 15 H 1S 0.00095 0.00363 0.00050 -0.00230 0.00411 34 16 H 1S 0.04865 -0.00290 -0.06630 0.00942 -0.01997 26 27 28 29 30 26 8 H 1S 0.85083 27 9 H 1S 0.00662 0.86276 28 10 H 1S 0.00463 -0.02289 0.86276 29 11 H 1S 0.04194 0.00463 0.00662 0.85083 30 12 H 1S 0.00761 0.00196 -0.00062 0.07836 0.86415 31 13 H 1S -0.00002 -0.00155 0.00493 -0.00972 -0.01997 32 14 H 1S 0.00255 0.07872 -0.01393 -0.00101 0.00411 33 15 H 1S -0.00101 -0.01393 0.07872 0.00255 0.00236 34 16 H 1S -0.00972 0.00493 -0.00155 -0.00002 -0.01247 31 32 33 34 31 13 H 1S 0.86407 32 14 H 1S 0.00464 0.85754 33 15 H 1S -0.00181 -0.02258 0.85754 34 16 H 1S 0.00210 -0.00181 0.00464 0.86407 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10253 2 1PX 0.00000 0.99878 3 1PY 0.00000 0.00000 0.99231 4 1PZ 0.00000 0.00000 0.00000 1.05125 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13187 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 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98824 7 1PY 0.00000 1.08734 8 1PZ 0.00000 0.00000 1.06832 9 3 C 1S 0.00000 0.00000 0.00000 1.12687 10 1PX 0.00000 0.00000 0.00000 0.00000 1.01255 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 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02614 12 1PZ 0.00000 1.11446 13 4 C 1S 0.00000 0.00000 1.12687 14 1PX 0.00000 0.00000 0.00000 1.01255 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02614 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11446 17 5 C 1S 0.00000 1.13187 18 1PX 0.00000 0.00000 0.98824 19 1PY 0.00000 0.00000 0.00000 1.08734 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06832 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10253 22 1PX 0.00000 0.99878 23 1PY 0.00000 0.00000 0.99231 24 1PZ 0.00000 0.00000 0.00000 1.05125 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86415 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85083 27 9 H 1S 0.00000 0.86276 28 10 H 1S 0.00000 0.00000 0.86276 29 11 H 1S 0.00000 0.00000 0.00000 0.85083 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86415 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86407 32 14 H 1S 0.00000 0.85754 33 15 H 1S 0.00000 0.00000 0.85754 34 16 H 1S 0.00000 0.00000 0.00000 0.86407 Gross orbital populations: 1 1 1 C 1S 1.10253 2 1PX 0.99878 3 1PY 0.99231 4 1PZ 1.05125 5 2 C 1S 1.13187 6 1PX 0.98824 7 1PY 1.08734 8 1PZ 1.06832 9 3 C 1S 1.12687 10 1PX 1.01255 11 1PY 1.02614 12 1PZ 1.11446 13 4 C 1S 1.12687 14 1PX 1.01255 15 1PY 1.02614 16 1PZ 1.11446 17 5 C 1S 1.13187 18 1PX 0.98824 19 1PY 1.08734 20 1PZ 1.06832 21 6 C 1S 1.10253 22 1PX 0.99878 23 1PY 0.99231 24 1PZ 1.05125 25 7 H 1S 0.86415 26 8 H 1S 0.85083 27 9 H 1S 0.86276 28 10 H 1S 0.86276 29 11 H 1S 0.85083 30 12 H 1S 0.86415 31 13 H 1S 0.86407 32 14 H 1S 0.85754 33 15 H 1S 0.85754 34 16 H 1S 0.86407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.144858 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.275767 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280028 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280030 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.275769 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144857 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 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.864149 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850826 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862762 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862763 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850826 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864149 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.864065 0.000000 0.000000 0.000000 14 H 0.000000 0.857541 0.000000 0.000000 15 H 0.000000 0.000000 0.857542 0.000000 16 H 0.000000 0.000000 0.000000 0.864065 Mulliken charges: 1 1 C -0.144858 2 C -0.275767 3 C -0.280028 4 C -0.280030 5 C -0.275769 6 C -0.144857 7 H 0.135851 8 H 0.149174 9 H 0.137238 10 H 0.137237 11 H 0.149174 12 H 0.135851 13 H 0.135935 14 H 0.142459 15 H 0.142458 16 H 0.135935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009008 2 C 0.009341 3 C -0.000332 4 C -0.000334 5 C 0.009340 6 C -0.009006 APT charges: 1 1 C -0.177107 2 C -0.267044 3 C -0.294690 4 C -0.294693 5 C -0.267047 6 C -0.177102 7 H 0.153166 8 H 0.126923 9 H 0.152385 10 H 0.152384 11 H 0.126924 12 H 0.153165 13 H 0.165851 14 H 0.140510 15 H 0.140509 16 H 0.165852 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023941 2 C 0.025731 3 C -0.001796 4 C -0.001799 5 C 0.025728 6 C -0.023937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4697 Y= 0.0000 Z= 0.0645 Tot= 0.4741 N-N= 1.417699574287D+02 E-N=-2.417496852024D+02 KE=-2.093459779835D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.042348 -1.056481 2 O -0.955573 -0.975282 3 O -0.919769 -0.932193 4 O -0.805060 -0.816972 5 O -0.746304 -0.776014 6 O -0.657274 -0.679750 7 O -0.616917 -0.609412 8 O -0.582807 -0.584097 9 O -0.532374 -0.499536 10 O -0.509809 -0.486214 11 O -0.503050 -0.507070 12 O -0.455500 -0.474499 13 O -0.452040 -0.445679 14 O -0.441679 -0.448910 15 O -0.432438 -0.460054 16 O -0.335355 -0.358704 17 O -0.325616 -0.356433 18 V 0.011248 -0.267044 19 V 0.032066 -0.257716 20 V 0.090484 -0.222890 21 V 0.184484 -0.166696 22 V 0.192226 -0.187915 23 V 0.210125 -0.151756 24 V 0.211545 -0.234948 25 V 0.217210 -0.174913 26 V 0.218005 -0.210048 27 V 0.224888 -0.240673 28 V 0.230319 -0.245928 29 V 0.235189 -0.244899 30 V 0.237741 -0.192894 31 V 0.239602 -0.206153 32 V 0.243209 -0.227423 33 V 0.245429 -0.199214 34 V 0.249427 -0.209401 Total kinetic energy from orbitals=-2.093459779835D+01 Exact polarizability: 56.849 0.000 70.022 11.145 0.000 33.524 Approx polarizability: 44.963 0.000 60.610 11.670 0.000 25.305 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 --- -504.9651 -18.4277 -0.0295 -0.0249 -0.0135 58.7590 Low frequencies --- 58.9704 163.4224 214.3721 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2820909 4.1237880 3.4865527 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 -- -504.9463 163.3016 203.0468 Red. masses -- 8.2173 4.1189 2.0117 Frc consts -- 1.2344 0.0647 0.0489 IR Inten -- 6.6112 1.5297 0.0173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.03 0.15 0.06 -0.05 0.02 0.03 -0.07 2 6 -0.35 -0.12 0.10 0.22 0.15 -0.03 -0.02 -0.02 -0.07 3 6 0.39 0.09 -0.12 -0.02 -0.20 -0.02 0.05 -0.01 0.18 4 6 0.39 -0.09 -0.12 0.02 -0.20 0.02 -0.05 -0.01 -0.18 5 6 -0.35 0.12 0.10 -0.22 0.15 0.03 0.02 -0.02 0.07 6 6 -0.03 0.07 0.03 -0.15 0.06 0.05 -0.02 0.03 0.07 7 1 0.03 0.06 -0.10 0.30 0.00 -0.13 0.08 0.09 -0.15 8 1 0.13 0.00 -0.12 0.04 0.16 0.03 -0.10 -0.08 -0.02 9 1 0.03 -0.04 0.01 0.05 -0.22 -0.07 0.05 0.24 0.35 10 1 0.03 0.04 0.01 -0.05 -0.22 0.07 -0.05 0.24 -0.35 11 1 0.13 0.00 -0.12 -0.04 0.16 -0.03 0.10 -0.08 0.02 12 1 0.03 -0.06 -0.10 -0.30 0.00 0.13 -0.08 0.09 0.15 13 1 -0.30 0.11 0.13 -0.33 0.15 0.04 -0.01 -0.01 0.14 14 1 -0.01 0.05 0.01 -0.04 -0.16 0.06 -0.16 -0.26 -0.32 15 1 -0.01 -0.05 0.01 0.04 -0.16 -0.06 0.16 -0.26 0.32 16 1 -0.30 -0.11 0.13 0.33 0.15 -0.04 0.01 -0.01 -0.14 4 5 6 A A A Frequencies -- 256.3256 340.8641 343.4641 Red. masses -- 2.8247 1.9778 2.6371 Frc consts -- 0.1093 0.1354 0.1833 IR Inten -- 0.3865 0.7629 0.9695 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 -0.09 0.02 0.09 -0.09 0.00 -0.07 2 6 -0.05 0.00 0.16 0.05 0.03 -0.07 0.01 0.23 0.06 3 6 -0.11 0.00 -0.08 0.13 -0.05 -0.01 0.06 0.00 -0.01 4 6 -0.11 0.00 -0.08 -0.13 -0.05 0.01 0.06 0.00 -0.01 5 6 -0.05 0.00 0.16 -0.05 0.03 0.07 0.01 -0.23 0.06 6 6 0.17 0.00 -0.08 0.09 0.02 -0.09 -0.09 0.00 -0.07 7 1 0.40 0.00 -0.24 -0.36 -0.01 0.30 -0.07 -0.11 0.02 8 1 -0.18 0.06 0.18 0.30 0.05 -0.16 -0.03 0.49 -0.02 9 1 -0.08 0.00 -0.11 0.22 0.02 -0.01 0.08 0.00 -0.03 10 1 -0.08 0.00 -0.11 -0.22 0.02 0.01 0.08 0.00 -0.03 11 1 -0.18 -0.06 0.18 -0.30 0.05 0.16 -0.03 -0.49 -0.02 12 1 0.40 0.00 -0.24 0.36 -0.01 -0.30 -0.07 0.11 0.02 13 1 -0.07 0.01 0.27 0.04 0.02 0.04 0.11 -0.22 0.31 14 1 -0.18 0.01 -0.07 -0.23 -0.08 0.00 0.04 0.00 -0.01 15 1 -0.18 -0.01 -0.07 0.23 -0.08 0.00 0.04 0.00 -0.01 16 1 -0.07 -0.01 0.27 -0.04 0.02 -0.04 0.11 0.22 0.31 7 8 9 A A A Frequencies -- 427.2010 544.9105 583.8380 Red. masses -- 2.8694 1.0583 2.3582 Frc consts -- 0.3085 0.1851 0.4736 IR Inten -- 3.2572 1.8998 1.0490 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.06 0.00 0.00 -0.02 0.11 0.13 0.15 2 6 -0.11 0.00 0.09 0.00 -0.01 -0.01 0.03 -0.09 0.05 3 6 0.22 -0.03 -0.09 0.00 0.00 0.04 0.00 0.00 0.00 4 6 -0.22 -0.03 0.09 0.00 0.00 0.04 0.00 0.00 0.00 5 6 0.11 0.00 -0.09 0.00 0.01 -0.01 -0.03 -0.09 -0.05 6 6 -0.06 0.03 0.06 0.00 0.00 -0.02 -0.11 0.13 -0.15 7 1 0.27 0.06 -0.23 -0.03 0.00 0.01 0.16 0.05 0.13 8 1 -0.15 0.02 0.09 0.05 0.01 -0.04 0.11 -0.49 0.16 9 1 0.30 -0.03 -0.15 0.43 0.02 -0.20 0.00 0.01 0.01 10 1 -0.30 -0.03 0.15 0.43 -0.02 -0.20 0.00 0.01 -0.01 11 1 0.15 0.02 -0.09 0.05 -0.01 -0.04 -0.11 -0.49 -0.16 12 1 -0.27 0.06 0.23 -0.03 0.00 0.01 -0.16 0.05 -0.13 13 1 0.10 0.00 -0.12 -0.04 0.01 0.01 0.17 -0.08 0.29 14 1 -0.32 0.02 0.12 -0.50 0.02 0.12 0.01 0.00 -0.01 15 1 0.32 0.02 -0.12 -0.50 -0.02 0.12 -0.01 0.00 0.01 16 1 -0.10 0.00 0.12 -0.04 -0.01 0.01 -0.17 -0.08 -0.29 10 11 12 A A A Frequencies -- 647.9589 751.0814 862.4113 Red. masses -- 1.1306 1.2329 1.0493 Frc consts -- 0.2797 0.4098 0.4598 IR Inten -- 21.7312 0.8414 12.1138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.03 0.08 0.02 -0.05 0.00 0.00 0.00 2 6 0.00 0.02 0.01 0.01 -0.03 -0.02 0.00 0.00 0.00 3 6 0.03 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 -0.04 4 6 0.03 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.04 5 6 0.00 -0.02 0.01 -0.01 -0.03 0.02 0.00 0.00 0.00 6 6 -0.05 0.00 0.03 -0.08 0.02 0.05 0.00 0.00 0.00 7 1 0.25 0.04 -0.21 -0.01 0.01 0.02 0.02 0.00 -0.02 8 1 -0.33 -0.15 0.19 0.37 0.13 -0.20 0.02 0.00 -0.01 9 1 0.09 0.00 -0.05 -0.02 0.01 0.02 0.10 0.43 0.23 10 1 0.09 0.00 -0.05 0.02 0.01 -0.02 0.10 -0.43 0.23 11 1 -0.33 0.15 0.19 -0.37 0.13 0.20 0.02 0.00 -0.01 12 1 0.25 -0.04 -0.21 0.01 0.01 -0.02 0.02 0.00 -0.02 13 1 0.33 -0.08 -0.30 0.42 -0.09 -0.33 0.00 0.00 0.00 14 1 -0.04 0.00 -0.01 0.06 -0.02 -0.03 0.06 0.43 0.25 15 1 -0.04 0.00 -0.01 -0.06 -0.02 0.03 0.06 -0.43 0.25 16 1 0.33 0.08 -0.30 -0.42 -0.09 0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 906.4488 910.7239 930.2780 Red. masses -- 1.0244 1.1514 1.1759 Frc consts -- 0.4959 0.5627 0.5996 IR Inten -- 0.1272 27.4897 14.1554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.03 -0.05 -0.03 0.04 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.01 0.06 0.00 3 6 0.01 0.00 0.02 0.02 -0.02 -0.01 0.00 -0.02 0.00 4 6 -0.01 0.00 -0.02 0.02 0.02 -0.01 0.00 0.02 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.01 -0.06 0.00 6 6 0.01 0.00 0.00 0.03 -0.03 -0.05 -0.03 -0.04 0.02 7 1 0.02 0.01 -0.03 -0.36 -0.09 0.30 0.24 -0.01 -0.15 8 1 0.03 -0.01 -0.01 -0.33 -0.19 0.21 0.15 -0.26 0.05 9 1 0.44 0.05 -0.21 0.18 0.04 -0.07 0.15 0.01 -0.07 10 1 -0.44 0.05 0.21 0.18 -0.04 -0.07 0.15 -0.01 -0.07 11 1 -0.03 -0.01 0.01 -0.33 0.19 0.21 0.15 0.26 0.05 12 1 -0.02 0.01 0.03 -0.36 0.09 0.30 0.24 0.01 -0.15 13 1 -0.03 0.01 0.04 -0.11 0.00 -0.08 -0.51 -0.02 -0.08 14 1 0.49 -0.05 -0.11 0.15 0.00 -0.04 0.16 -0.03 -0.04 15 1 -0.49 -0.05 0.11 0.15 0.00 -0.04 0.16 0.03 -0.04 16 1 0.03 0.01 -0.04 -0.11 0.00 -0.08 -0.51 0.02 -0.08 16 17 18 A A A Frequencies -- 971.0299 973.7070 1037.1252 Red. masses -- 1.4246 1.2574 1.2246 Frc consts -- 0.7914 0.7024 0.7761 IR Inten -- 0.8280 9.8035 0.1353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.08 -0.04 -0.01 0.02 -0.02 0.00 0.00 2 6 0.02 0.02 -0.02 0.03 -0.08 -0.03 0.05 0.00 -0.03 3 6 -0.01 0.00 0.00 -0.01 -0.03 0.00 -0.08 0.00 0.03 4 6 0.01 0.00 0.00 -0.01 0.03 0.00 0.08 0.00 -0.03 5 6 -0.02 0.02 0.02 0.03 0.08 -0.03 -0.05 0.00 0.03 6 6 0.10 -0.02 -0.08 -0.04 0.01 0.02 0.02 0.00 0.00 7 1 0.50 0.05 -0.40 0.09 0.09 -0.14 -0.03 0.02 0.01 8 1 0.22 0.00 -0.09 -0.28 0.19 0.00 -0.31 -0.07 0.13 9 1 -0.02 0.01 0.01 0.27 0.04 -0.12 0.35 0.07 -0.17 10 1 0.02 0.01 -0.01 0.27 -0.04 -0.12 -0.35 0.07 0.17 11 1 -0.22 0.00 0.09 -0.28 -0.19 0.00 0.31 -0.07 -0.13 12 1 -0.50 0.05 0.40 0.09 -0.09 -0.14 0.03 0.02 -0.01 13 1 0.13 0.00 -0.03 -0.05 0.11 0.40 0.26 -0.05 -0.19 14 1 -0.05 0.00 0.00 0.26 -0.04 -0.07 -0.30 0.08 0.08 15 1 0.05 0.00 0.00 0.26 0.04 -0.07 0.30 0.08 -0.08 16 1 -0.13 0.00 0.03 -0.05 -0.11 0.40 -0.26 -0.05 0.19 19 20 21 A A A Frequencies -- 1054.4157 1071.3476 1074.1479 Red. masses -- 1.5340 1.3969 1.2265 Frc consts -- 1.0048 0.9447 0.8337 IR Inten -- 8.7259 6.8214 152.3433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.08 -0.03 -0.04 -0.02 -0.01 0.01 0.02 2 6 -0.04 0.09 0.06 0.06 0.07 -0.02 0.06 0.01 -0.05 3 6 -0.05 -0.01 0.02 0.08 0.01 -0.02 0.05 0.01 -0.02 4 6 0.05 -0.01 -0.02 -0.08 0.01 0.02 0.05 -0.01 -0.02 5 6 0.04 0.09 -0.06 -0.06 0.07 0.02 0.06 -0.01 -0.05 6 6 0.00 -0.06 0.08 0.03 -0.04 0.02 -0.01 -0.01 0.02 7 1 -0.02 -0.20 0.04 -0.01 -0.13 0.03 0.00 0.04 0.00 8 1 0.35 -0.26 0.01 -0.24 -0.24 0.18 -0.33 -0.04 0.12 9 1 0.13 0.03 -0.06 -0.22 -0.06 0.10 -0.32 -0.08 0.14 10 1 -0.13 0.03 0.06 0.22 -0.06 -0.10 -0.32 0.08 0.14 11 1 -0.35 -0.26 -0.01 0.24 -0.24 -0.18 -0.33 0.04 0.12 12 1 0.02 -0.20 -0.04 0.01 -0.13 -0.03 0.00 -0.04 0.00 13 1 0.16 0.09 0.39 0.42 0.01 0.00 -0.27 0.03 0.18 14 1 -0.18 0.03 0.03 0.26 -0.04 -0.05 -0.34 0.08 0.09 15 1 0.18 0.03 -0.03 -0.26 -0.04 0.05 -0.34 -0.08 0.09 16 1 -0.16 0.09 -0.39 -0.42 0.01 0.00 -0.27 -0.03 0.18 22 23 24 A A A Frequencies -- 1140.4883 1175.2372 1251.0660 Red. masses -- 1.5498 1.3508 1.1597 Frc consts -- 1.1877 1.0992 1.0694 IR Inten -- 0.1233 1.6431 0.9938 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.07 0.05 -0.02 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.04 0.04 -0.02 0.05 0.00 0.06 3 6 0.05 0.00 0.15 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.00 -0.15 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 -0.04 -0.02 -0.05 0.00 -0.06 6 6 0.00 0.00 0.00 0.07 -0.07 0.05 0.02 -0.03 0.02 7 1 0.01 0.00 0.00 -0.20 0.60 -0.12 -0.26 0.55 -0.21 8 1 0.03 0.01 -0.02 -0.07 0.18 -0.05 0.12 -0.20 0.10 9 1 -0.08 -0.46 -0.15 0.04 0.01 -0.02 -0.03 0.00 0.01 10 1 0.08 -0.46 0.15 0.04 -0.01 -0.02 0.03 0.00 -0.01 11 1 -0.03 0.01 0.02 -0.07 -0.18 -0.05 -0.12 -0.20 -0.10 12 1 -0.01 0.00 0.00 -0.20 -0.60 -0.12 0.26 0.55 0.21 13 1 0.00 0.00 0.01 -0.05 -0.06 -0.12 -0.04 -0.01 -0.07 14 1 0.04 0.46 0.16 0.04 -0.01 -0.01 0.01 0.00 0.00 15 1 -0.04 0.46 -0.16 0.04 0.01 -0.01 -0.01 0.00 0.00 16 1 0.00 0.00 -0.01 -0.05 0.06 -0.12 0.04 -0.01 0.07 25 26 27 A A A Frequencies -- 1305.3766 1315.0536 1330.5169 Red. masses -- 1.1862 1.0510 1.1142 Frc consts -- 1.1909 1.0709 1.1621 IR Inten -- 2.9761 0.1997 16.1411 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 -0.03 -0.01 -0.03 0.00 -0.01 0.01 0.01 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 4 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 5 6 -0.03 0.01 -0.03 0.00 0.01 0.01 -0.01 0.00 0.00 6 6 0.04 -0.04 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.19 -0.32 0.17 0.00 0.01 -0.01 -0.01 0.03 -0.01 8 1 -0.18 0.41 -0.12 0.02 0.02 -0.01 -0.02 0.05 -0.01 9 1 0.02 0.01 -0.01 -0.05 -0.44 -0.24 -0.05 -0.40 -0.29 10 1 0.02 -0.01 -0.01 -0.05 0.44 -0.24 0.05 -0.40 0.29 11 1 -0.18 -0.41 -0.12 0.02 -0.02 -0.01 0.02 0.05 0.01 12 1 0.19 0.32 0.17 0.00 -0.01 -0.01 0.01 0.03 0.01 13 1 -0.16 -0.02 -0.28 0.02 0.00 -0.03 0.03 0.00 0.05 14 1 0.02 0.00 0.00 0.11 0.43 0.22 -0.14 -0.40 -0.26 15 1 0.02 0.00 0.00 0.11 -0.43 0.22 0.14 -0.40 0.26 16 1 -0.16 0.02 -0.28 0.02 0.00 -0.03 -0.03 0.00 -0.05 28 29 30 A A A Frequencies -- 1333.9555 1389.0976 1474.0379 Red. masses -- 1.1019 1.9930 5.0200 Frc consts -- 1.1552 2.2658 6.4264 IR Inten -- 11.2607 16.3582 0.7838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.02 -0.06 -0.10 -0.06 0.03 -0.18 0.03 2 6 -0.03 0.02 -0.03 0.10 -0.07 0.11 0.03 0.06 -0.04 3 6 0.00 0.01 0.00 0.01 -0.03 -0.01 -0.06 0.37 0.02 4 6 0.00 0.01 0.00 0.01 0.03 -0.01 -0.06 -0.37 0.02 5 6 0.03 0.02 0.03 0.10 0.07 0.11 0.03 -0.06 -0.04 6 6 0.02 0.03 0.02 -0.06 0.10 -0.06 0.03 0.18 0.03 7 1 0.05 -0.17 0.05 -0.14 0.18 -0.16 -0.07 0.02 0.00 8 1 0.14 -0.43 0.08 -0.02 0.33 -0.02 -0.17 -0.04 0.07 9 1 -0.01 -0.06 -0.04 -0.03 0.03 0.06 0.09 -0.07 -0.33 10 1 0.01 -0.06 0.04 -0.03 -0.03 0.06 0.09 0.07 -0.33 11 1 -0.14 -0.43 -0.08 -0.02 -0.33 -0.02 -0.17 0.04 0.07 12 1 -0.05 -0.17 -0.05 -0.14 -0.18 -0.16 -0.07 -0.02 0.00 13 1 -0.27 -0.01 -0.42 -0.27 0.04 -0.43 -0.18 -0.02 -0.06 14 1 -0.02 -0.05 -0.03 -0.06 -0.03 -0.03 0.27 0.07 0.20 15 1 0.02 -0.05 0.03 -0.06 0.03 -0.03 0.27 -0.07 0.20 16 1 0.27 -0.01 0.42 -0.27 -0.04 -0.43 -0.18 0.02 -0.06 31 32 33 A A A Frequencies -- 1585.5578 1604.4836 2695.8514 Red. masses -- 6.9061 9.3552 1.0888 Frc consts -- 10.2293 14.1898 4.6621 IR Inten -- 0.2913 4.0055 0.8433 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.21 0.23 -0.15 0.46 -0.13 0.00 0.00 0.00 2 6 -0.20 0.19 -0.20 0.10 -0.16 0.13 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.02 0.28 -0.01 0.02 0.00 0.06 4 6 0.01 -0.01 0.00 0.02 -0.28 -0.01 -0.02 0.00 -0.06 5 6 0.20 0.19 0.20 0.10 0.16 0.13 0.00 0.00 0.00 6 6 -0.24 -0.21 -0.23 -0.15 -0.46 -0.13 0.00 0.00 0.00 7 1 -0.09 0.39 -0.03 0.04 0.04 -0.05 0.00 0.00 -0.01 8 1 -0.09 -0.16 -0.08 0.16 0.13 -0.01 0.02 0.02 0.05 9 1 0.03 0.01 -0.01 -0.09 -0.02 -0.11 -0.23 0.29 -0.38 10 1 -0.03 0.01 0.01 -0.09 0.02 -0.11 0.23 0.29 0.38 11 1 0.09 -0.16 0.08 0.16 -0.13 -0.01 -0.02 0.02 -0.05 12 1 0.09 0.39 0.03 0.04 -0.04 -0.05 0.00 0.00 0.01 13 1 -0.03 0.15 -0.10 0.13 0.09 0.08 0.00 0.03 0.00 14 1 -0.01 0.01 0.01 0.01 0.01 0.14 0.04 -0.26 0.38 15 1 0.01 0.01 -0.01 0.01 -0.01 0.14 -0.04 -0.26 -0.38 16 1 0.03 0.15 0.10 0.13 -0.09 0.08 0.00 0.03 0.00 34 35 36 A A A Frequencies -- 2706.1698 2706.6155 2726.5127 Red. masses -- 1.0942 1.0933 1.1064 Frc consts -- 4.7211 4.7188 4.8457 IR Inten -- 14.8097 39.6456 83.7737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.05 0.04 -0.01 -0.05 -0.03 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.06 5 6 0.01 -0.05 0.04 0.01 -0.05 0.03 0.00 -0.01 0.00 6 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.08 0.07 0.11 -0.08 -0.08 -0.11 0.01 0.01 0.01 8 1 -0.16 -0.13 -0.44 0.15 0.13 0.41 0.00 0.00 0.00 9 1 0.02 -0.03 0.03 0.02 -0.03 0.04 -0.25 0.32 -0.42 10 1 0.02 0.03 0.03 -0.02 -0.03 -0.04 -0.25 -0.32 -0.42 11 1 -0.16 0.13 -0.44 -0.15 0.13 -0.41 0.00 0.00 0.00 12 1 0.08 -0.07 0.11 0.08 -0.08 0.11 0.01 -0.01 0.01 13 1 0.05 0.48 -0.03 0.05 0.50 -0.03 0.01 0.07 -0.01 14 1 0.00 -0.01 0.02 0.00 0.02 -0.03 -0.04 0.22 -0.32 15 1 0.00 0.01 0.02 0.00 0.02 0.03 -0.04 -0.22 -0.32 16 1 0.05 -0.48 -0.03 -0.05 0.50 0.03 0.01 -0.07 -0.01 37 38 39 A A A Frequencies -- 2747.1857 2747.5792 2755.2250 Red. masses -- 1.0480 1.0457 1.0611 Frc consts -- 4.6601 4.6510 4.7461 IR Inten -- 75.2049 51.9284 102.2714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 -0.02 -0.02 2 6 0.01 -0.02 0.03 0.01 -0.01 0.01 0.00 -0.01 -0.01 3 6 0.00 0.01 0.00 -0.01 0.03 0.02 0.01 -0.03 -0.01 4 6 0.00 0.01 0.00 -0.01 -0.03 0.02 -0.01 -0.03 0.01 5 6 -0.01 -0.02 -0.03 0.01 0.01 0.01 0.00 -0.01 0.01 6 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.02 -0.02 0.02 7 1 0.11 0.10 0.16 0.06 0.05 0.08 0.25 0.22 0.34 8 1 -0.14 -0.15 -0.39 -0.07 -0.07 -0.18 0.03 0.02 0.08 9 1 0.05 -0.06 0.09 0.15 -0.16 0.25 -0.14 0.16 -0.24 10 1 -0.05 -0.06 -0.09 0.15 0.16 0.25 0.14 0.16 0.24 11 1 0.14 -0.15 0.39 -0.07 0.07 -0.18 -0.03 0.02 -0.08 12 1 -0.11 0.10 -0.16 0.06 -0.05 0.08 -0.25 0.22 -0.34 13 1 0.03 0.46 -0.05 -0.02 -0.24 0.03 0.01 0.07 0.00 14 1 0.02 -0.08 0.13 -0.06 0.27 -0.44 -0.04 0.20 -0.33 15 1 -0.02 -0.08 -0.13 -0.06 -0.27 -0.44 0.04 0.20 0.33 16 1 -0.03 0.46 0.05 -0.02 0.25 0.03 -0.01 0.07 0.00 40 41 42 A A A Frequencies -- 2756.2356 2759.9246 2767.2120 Red. masses -- 1.0462 1.0619 1.0768 Frc consts -- 4.6828 4.7658 4.8581 IR Inten -- 30.1252 47.7263 145.9644 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.02 0.02 0.03 0.02 0.04 2 6 -0.01 0.02 -0.03 0.01 0.00 0.02 0.01 0.01 0.01 3 6 -0.01 0.02 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 -0.03 -0.01 0.00 -0.02 0.01 -0.01 0.01 6 6 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.03 -0.02 0.04 7 1 -0.05 -0.04 -0.06 -0.23 -0.20 -0.32 -0.35 -0.32 -0.49 8 1 0.14 0.14 0.38 -0.09 -0.09 -0.25 -0.06 -0.06 -0.17 9 1 0.10 -0.11 0.17 -0.13 0.15 -0.23 0.01 -0.01 0.02 10 1 0.10 0.11 0.17 0.13 0.15 0.23 0.01 0.01 0.02 11 1 0.14 -0.14 0.38 0.09 -0.09 0.25 -0.06 0.06 -0.17 12 1 -0.05 0.04 -0.06 0.23 -0.20 0.32 -0.35 0.32 -0.49 13 1 0.03 0.43 -0.05 0.01 0.13 -0.02 0.00 0.00 0.00 14 1 -0.03 0.13 -0.22 -0.04 0.17 -0.29 -0.01 0.03 -0.05 15 1 -0.03 -0.13 -0.22 0.04 0.17 0.29 -0.01 -0.03 -0.05 16 1 0.03 -0.43 -0.05 -0.01 0.13 0.02 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 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 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 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.83531 521.83595 800.10026 X 0.99977 0.00000 0.02153 Y 0.00000 1.00000 0.00000 Z -0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20829 0.16598 0.10825 Rotational constants (GHZ): 4.34004 3.45845 2.25564 1 imaginary frequencies ignored. Zero-point vibrational energy 336910.3 (Joules/Mol) 80.52350 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 234.95 292.14 368.79 490.43 494.17 (Kelvin) 614.65 784.00 840.01 932.27 1080.64 1240.82 1304.18 1310.33 1338.46 1397.09 1400.95 1492.19 1517.07 1541.43 1545.46 1640.91 1690.90 1800.00 1878.14 1892.07 1914.31 1919.26 1998.60 2120.81 2281.26 2308.49 3878.72 3893.57 3894.21 3922.84 3952.58 3953.15 3964.15 3965.60 3970.91 3981.40 Zero-point correction= 0.128322 (Hartree/Particle) Thermal correction to Energy= 0.134953 Thermal correction to Enthalpy= 0.135897 Thermal correction to Gibbs Free Energy= 0.098667 Sum of electronic and zero-point Energies= 0.242226 Sum of electronic and thermal Energies= 0.248856 Sum of electronic and thermal Enthalpies= 0.249801 Sum of electronic and thermal Free Energies= 0.212571 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 84.684 25.489 78.357 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 82.907 19.528 12.574 Vibration 1 0.623 1.887 2.511 Vibration 2 0.639 1.836 2.105 Vibration 3 0.666 1.752 1.687 Vibration 4 0.720 1.594 1.208 Vibration 5 0.722 1.589 1.196 Vibration 6 0.789 1.411 0.868 Vibration 7 0.900 1.151 0.555 Vibration 8 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.413383D-45 -45.383648 -104.499711 Total V=0 0.436938D+14 13.640419 31.408226 Vib (Bot) 0.948219D-58 -58.023091 -133.603105 Vib (Bot) 1 0.123672D+01 0.092271 0.212463 Vib (Bot) 2 0.980865D+00 -0.008391 -0.019320 Vib (Bot) 3 0.759115D+00 -0.119692 -0.275602 Vib (Bot) 4 0.544450D+00 -0.264042 -0.607979 Vib (Bot) 5 0.539437D+00 -0.268060 -0.617230 Vib (Bot) 6 0.408750D+00 -0.388542 -0.894651 Vib (Bot) 7 0.289402D+00 -0.538498 -1.239938 Vib (Bot) 8 0.259997D+00 -0.585032 -1.347086 Vib (V=0) 0.100225D+02 1.000976 2.304832 Vib (V=0) 1 0.183397D+01 0.263392 0.606483 Vib (V=0) 2 0.160095D+01 0.204378 0.470599 Vib (V=0) 3 0.140899D+01 0.148907 0.342871 Vib (V=0) 4 0.123921D+01 0.093144 0.214471 Vib (V=0) 5 0.123552D+01 0.091850 0.211493 Vib (V=0) 6 0.114581D+01 0.059114 0.136116 Vib (V=0) 7 0.107771D+01 0.032504 0.074842 Vib (V=0) 8 0.106356D+01 0.026761 0.061621 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149158D+06 5.173646 11.912761 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023509262 0.032447296 0.008039302 2 6 0.033399310 -0.004337209 -0.002030372 3 6 -0.017095156 -0.035303014 -0.005464206 4 6 -0.017095174 0.035302868 -0.005464216 5 6 0.033398320 0.004337870 -0.002029795 6 6 -0.023508366 -0.032447930 0.008038964 7 1 0.002429914 0.000132497 -0.000564829 8 1 -0.006103950 0.000182132 -0.003462928 9 1 0.008507751 0.001089868 -0.000491809 10 1 0.008507679 -0.001089977 -0.000492100 11 1 -0.006103644 -0.000182240 -0.003463738 12 1 0.002430080 -0.000132485 -0.000565081 13 1 -0.004668990 0.004535018 -0.000830873 14 1 0.007040392 -0.001429220 0.004806420 15 1 0.007040029 0.001429433 0.004806340 16 1 -0.004668933 -0.004534907 -0.000831077 ------------------------------------------------------------------- Cartesian Forces: Max 0.035303014 RMS 0.013880528 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 --- -0.10202 0.00286 0.00389 0.00623 0.00879 Eigenvalues --- 0.01057 0.01319 0.01680 0.02227 0.02670 Eigenvalues --- 0.03000 0.03224 0.03414 0.03493 0.05393 Eigenvalues --- 0.06085 0.06227 0.06664 0.08175 0.10168 Eigenvalues --- 0.10186 0.10798 0.12938 0.13218 0.15268 Eigenvalues --- 0.15840 0.20319 0.24743 0.25100 0.27583 Eigenvalues --- 0.35385 0.44472 0.45511 0.53630 0.55628 Eigenvalues --- 0.61900 0.64009 0.66115 0.94626 1.01906 Eigenvalues --- 1.17881 1.19703 Eigenvalue 1 is -1.02D-01 should be greater than 0.000000 Eigenvector: X3 X4 X2 X5 Z3 1 0.48335 0.48335 -0.40810 -0.40810 0.14876 Z4 Z2 Z5 Y2 Y5 1 0.14876 -0.13163 -0.13162 -0.11581 0.11580 Quadratic step=1.006D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.321D-01. Angle between NR and scaled steps= 31.21 degrees. Angle between quadratic step and forces= 35.12 degrees. Linear search not attempted -- first point. TrRot= -0.003023 0.000000 -0.000297 0.000028 0.000595 -0.000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.49929 -0.02351 0.00000 -0.04487 -0.04822 2.45107 Y1 1.32965 0.03245 0.00000 0.04579 0.04579 1.37544 Z1 -0.54804 0.00804 0.00000 -0.00247 -0.00423 -0.55226 X2 0.84469 0.03340 0.00000 0.11962 0.11717 0.96186 Y2 2.71595 -0.00434 0.00000 0.02408 0.02408 2.74003 Z2 0.92557 -0.00203 0.00000 0.03823 0.03736 0.96293 X3 -2.97915 -0.01710 0.00000 -0.09879 -0.10209 -3.08124 Y3 1.30962 -0.03530 0.00000 -0.05896 -0.05896 1.25066 Z3 -0.42965 -0.00546 0.00000 -0.03706 -0.03553 -0.46517 X4 -2.97915 -0.01710 0.00000 -0.09878 -0.10208 -3.08123 Y4 -1.30967 0.03530 0.00000 0.05896 0.05896 -1.25071 Z4 -0.42962 -0.00546 0.00000 -0.03706 -0.03552 -0.46514 X5 0.84476 0.03340 0.00000 0.11962 0.11717 0.96193 Y5 -2.71595 0.00434 0.00000 -0.02408 -0.02408 -2.74003 Z5 0.92555 -0.00203 0.00000 0.03823 0.03736 0.96291 X6 2.49932 -0.02351 0.00000 -0.04487 -0.04822 2.45111 Y6 -1.32959 -0.03245 0.00000 -0.04580 -0.04580 -1.37539 Z6 -0.54805 0.00804 0.00000 -0.00247 -0.00423 -0.55227 X7 3.53394 0.00243 0.00000 0.00215 -0.00209 3.53185 Y7 2.29315 0.00013 0.00000 -0.00167 -0.00167 2.29148 Z7 -2.04362 -0.00056 0.00000 -0.00273 -0.00513 -2.04875 X8 0.23904 -0.00610 0.00000 -0.03428 -0.03567 0.20336 Y8 2.01856 0.00018 0.00000 -0.00302 -0.00302 2.01554 Z8 2.75394 -0.00346 0.00000 -0.01928 -0.01970 2.73424 X9 -3.92236 0.00851 0.00000 0.05794 0.05556 -3.86680 Y9 2.33504 0.00109 0.00000 0.00750 0.00750 2.34255 Z9 1.07793 -0.00049 0.00000 0.00454 0.00655 1.08447 X10 -3.92233 0.00851 0.00000 0.05794 0.05556 -3.86677 Y10 -2.33506 -0.00109 0.00000 -0.00750 -0.00750 -2.34256 Z10 1.07799 -0.00049 0.00000 0.00454 0.00654 1.08453 X11 0.23909 -0.00610 0.00000 -0.03428 -0.03567 0.20341 Y11 -2.01860 -0.00018 0.00000 0.00302 0.00302 -2.01558 Z11 2.75393 -0.00346 0.00000 -0.01929 -0.01971 2.73423 X12 3.53399 0.00243 0.00000 0.00215 -0.00209 3.53189 Y12 -2.29306 -0.00013 0.00000 0.00167 0.00167 -2.29139 Z12 -2.04364 -0.00057 0.00000 -0.00273 -0.00513 -2.04877 X13 0.74506 -0.00467 0.00000 -0.03352 -0.03612 0.70895 Y13 -4.75757 0.00454 0.00000 0.00788 0.00788 -4.74969 Z13 0.71665 -0.00083 0.00000 -0.00346 -0.00418 0.71247 X14 -2.78501 0.00704 0.00000 0.05577 0.05146 -2.73355 Y14 -2.33587 -0.00143 0.00000 -0.00828 -0.00828 -2.34415 Z14 -2.19225 0.00481 0.00000 0.02354 0.02487 -2.16738 X15 -2.78501 0.00704 0.00000 0.05577 0.05146 -2.73355 Y15 2.33579 0.00143 0.00000 0.00828 0.00828 2.34407 Z15 -2.19230 0.00481 0.00000 0.02354 0.02487 -2.16743 X16 0.74495 -0.00467 0.00000 -0.03352 -0.03612 0.70884 Y16 4.75757 -0.00453 0.00000 -0.00788 -0.00788 4.74969 Z16 0.71670 -0.00083 0.00000 -0.00346 -0.00418 0.71252 Item Value Threshold Converged? Maximum Force 0.035303 0.000450 NO RMS Force 0.013881 0.000300 NO Maximum Displacement 0.117171 0.001800 NO RMS Displacement 0.043259 0.001200 NO Predicted change in Energy=-2.309881D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C6H10|WL5015|07-Feb-2018| 0||# freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=fu ll||Title Card Required||0,1|C,1.322569,0.703619,-0.290008|C,0.446993, 1.437219,0.489791|C,-1.5765,0.693023,-0.227359|C,-1.576497,-0.693047,- 0.227345|C,0.44703,-1.437219,0.489781|C,1.322585,-0.70359,-0.290013|H, 1.870079,1.213484,-1.081436|H,0.126492,1.068177,1.457323|H,-2.075624,1 .235652,0.570415|H,-2.075608,-1.23566,0.570448|H,0.126519,-1.068198,1. 457319|H,1.870105,-1.213436,-1.081446|H,0.394271,-2.517596,0.379237|H, -1.473765,-1.23609,-1.160089|H,-1.473763,1.236045,-1.160115|H,0.394211 ,2.517596,0.379262||Version=EM64W-G09RevD.01|State=1-A|HF=0.1139037|RM 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 20:54:46 2018.