Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12988. 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 03-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1(mo).chk Default route: MaxDisk=10GB --------------------------------------------- # freq pm6 geom=connectivity gfprint 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=2,140=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 0.41554 1.42838 0.51603 H 0.2976 2.49992 0.42273 H 0.02813 1.03408 1.44967 C 1.2488 0.72606 -0.29319 H 1.81717 1.22381 -1.07918 C 1.25683 -0.71336 -0.29364 H 1.83076 -1.20424 -1.07981 C 0.43136 -1.42507 0.51522 H 0.03821 -1.03474 1.44811 H 0.32473 -2.49767 0.42194 C -1.50132 0.6712 -0.25359 H -1.28539 1.24364 -1.14711 H -1.96393 1.2453 0.53923 C -1.49483 -0.6856 -0.25271 H -1.95111 -1.26265 0.54144 H -1.27445 -1.25719 -1.14577 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 0.415543 1.428381 0.516029 2 1 0 0.297603 2.499920 0.422733 3 1 0 0.028129 1.034083 1.449666 4 6 0 1.248796 0.726059 -0.293191 5 1 0 1.817171 1.223813 -1.079181 6 6 0 1.256833 -0.713355 -0.293637 7 1 0 1.830756 -1.204236 -1.079814 8 6 0 0.431358 -1.425069 0.515217 9 1 0 0.038214 -1.034735 1.448108 10 1 0 0.324733 -2.497671 0.421936 11 6 0 -1.501322 0.671200 -0.253587 12 1 0 -1.285394 1.243636 -1.147108 13 1 0 -1.963934 1.245304 0.539234 14 6 0 -1.494826 -0.685596 -0.252706 15 1 0 -1.951109 -1.262650 0.541442 16 1 0 -1.274452 -1.257188 -1.145765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082040 0.000000 3 H 1.085006 1.809941 0.000000 4 C 1.357352 2.136328 2.149990 0.000000 5 H 2.133332 2.488630 3.103504 1.090225 0.000000 6 C 2.439336 3.429059 2.757237 1.439437 2.164181 7 H 3.388247 4.281235 3.828551 2.164138 2.428087 8 C 2.853494 3.928356 2.661431 2.439074 3.388091 9 H 2.660468 3.689507 2.068843 2.756452 3.827913 10 H 3.928229 4.997665 3.690188 3.428955 4.281374 11 C 2.200001 2.652877 2.317752 2.750950 3.464012 12 H 2.386073 2.559010 2.917617 2.723817 3.103372 13 H 2.386622 2.588858 2.200413 3.359193 4.112965 14 C 2.951163 3.717060 2.859153 3.085753 3.911295 15 H 3.583760 4.384944 3.165002 3.858882 4.796754 16 H 3.581888 4.364333 3.699041 3.320682 3.964585 6 7 8 9 10 6 C 0.000000 7 H 1.090150 0.000000 8 C 1.357273 2.133356 0.000000 9 H 2.149882 3.103599 1.084992 0.000000 10 H 2.136502 2.489243 1.081917 1.809780 0.000000 11 C 3.086424 3.911861 2.953076 2.859397 3.719214 12 H 3.319811 3.963205 3.582255 3.698386 4.364835 13 H 3.860487 4.798045 3.587324 3.167527 4.388806 14 C 2.752103 3.465918 2.201525 2.316221 2.655099 15 H 3.360056 4.115141 2.388141 2.198043 2.592106 16 H 2.725671 3.106360 2.386804 2.915605 2.560054 11 12 13 14 15 11 C 0.000000 12 H 1.082907 0.000000 13 H 1.082668 1.817737 0.000000 14 C 1.356812 2.136762 2.139067 0.000000 15 H 2.138727 3.094487 2.507988 1.082523 0.000000 16 H 2.136851 2.500848 3.094685 1.082976 1.817845 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 0.415539 1.428382 0.516029 2 1 0 0.297596 2.499921 0.422733 3 1 0 0.028126 1.034083 1.449666 4 6 0 1.248794 0.726063 -0.293191 5 1 0 1.817167 1.223818 -1.079181 6 6 0 1.256835 -0.713351 -0.293637 7 1 0 1.830759 -1.204231 -1.079814 8 6 0 0.431362 -1.425068 0.515217 9 1 0 0.038217 -1.034735 1.448108 10 1 0 0.324740 -2.497670 0.421936 11 6 0 -1.501324 0.671196 -0.253587 12 1 0 -1.285398 1.243632 -1.147108 13 1 0 -1.963938 1.245298 0.539234 14 6 0 -1.494824 -0.685600 -0.252706 15 1 0 -1.951106 -1.262656 0.541442 16 1 0 -1.274449 -1.257192 -1.145765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3399901 3.7750981 2.4047536 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.785254312244 2.699251332376 0.975153445546 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.562374172406 4.724165940318 0.798849556252 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 H3 Shell 3 S 6 bf 6 - 6 0.053150101066 1.954133986286 2.739471683075 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 C4 Shell 4 SP 6 bf 7 - 10 2.359878109192 1.372059636384 -0.554050735708 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 11 - 11 3.433948487282 2.312681475487 -2.039356578895 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.375073682711 -1.348038571645 -0.554893553563 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.459633649298 -2.275666097685 -2.040552775537 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.815155881908 -2.692987615295 0.973618987926 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.072219263862 -1.955365397520 2.736527489760 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.613669678509 -4.719912225962 0.797343444524 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 C11 Shell 11 SP 6 bf 23 - 26 -2.837091444933 1.268376162732 -0.479210021941 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 H12 Shell 12 S 6 bf 27 - 27 -2.429049780203 2.350124608107 -2.167720005923 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 28 - 28 -3.711304559496 2.353272973356 1.019004540459 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 C14 Shell 14 SP 6 bf 29 - 32 -2.824808389640 -1.295596660050 -0.477545173218 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 H15 Shell 15 S 6 bf 33 - 33 -3.687055153870 -2.386073170605 1.023177055761 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 -2.408358767743 -2.375747798789 -2.165182103727 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 143.6551399031 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) = 0.108625451783 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0052 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=3.36D-01 Max=3.71D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.00D-02 Max=2.43D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.94D-03 Max=4.73D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.11D-03 Max=8.28D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.13D-04 Max=7.37D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.80D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.60D-06 Max=1.50D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=3.17D-07 Max=2.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 7 RMS=5.73D-08 Max=6.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.27D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.01D-09 Max=1.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 50.45 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 -- -1.05882 -0.95762 -0.93322 -0.80523 -0.75244 Alpha occ. eigenvalues -- -0.66022 -0.62069 -0.58876 -0.53651 -0.51503 Alpha occ. eigenvalues -- -0.50738 -0.46087 -0.45554 -0.43931 -0.42893 Alpha occ. eigenvalues -- -0.33498 -0.33320 Alpha virt. eigenvalues -- 0.01646 0.03783 0.09272 0.17699 0.19504 Alpha virt. eigenvalues -- 0.20993 0.21522 0.21691 0.21981 0.22188 Alpha virt. eigenvalues -- 0.22880 0.23613 0.23709 0.23878 0.24633 Alpha virt. eigenvalues -- 0.24636 0.24902 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05882 -0.95762 -0.93322 -0.80523 -0.75244 1 1 C 1S 0.35209 -0.10592 0.47086 0.36162 -0.03035 2 1PX 0.04090 -0.10915 0.05900 -0.07048 -0.15497 3 1PY -0.09961 0.04173 0.00316 0.08599 0.02510 4 1PZ -0.06149 0.04119 -0.06601 0.12260 0.06061 5 2 H 1S 0.12136 -0.02342 0.22152 0.21507 0.01345 6 3 H 1S 0.16354 -0.00976 0.17156 0.23431 0.04829 7 4 C 1S 0.41821 -0.29413 0.30070 -0.27899 -0.17456 8 1PX -0.08800 -0.01102 -0.08443 -0.14901 -0.01859 9 1PY -0.05899 0.05801 0.20696 0.20340 -0.11115 10 1PZ 0.06351 -0.01659 0.07037 0.18331 -0.00669 11 5 H 1S 0.13874 -0.11906 0.13679 -0.19355 -0.11228 12 6 C 1S 0.41811 -0.29537 -0.29972 -0.27900 0.17444 13 1PX -0.08861 -0.00997 0.08223 -0.14681 0.01977 14 1PY 0.05806 -0.05727 0.20801 -0.20515 -0.11123 15 1PZ 0.06354 -0.01690 -0.07023 0.18321 0.00645 16 7 H 1S 0.13870 -0.11963 -0.13634 -0.19359 0.11237 17 8 C 1S 0.35188 -0.10794 -0.47050 0.36176 0.03046 18 1PX 0.03982 -0.10879 -0.05855 -0.06971 0.15461 19 1PY 0.10013 -0.04295 0.00251 -0.08683 0.02639 20 1PZ -0.06138 0.04155 0.06584 0.12252 -0.06094 21 9 H 1S 0.16356 -0.01039 -0.17160 0.23435 -0.04869 22 10 H 1S 0.12123 -0.02436 -0.22138 0.21522 -0.01315 23 11 C 1S 0.27630 0.51278 0.10255 -0.11734 0.40887 24 1PX 0.04440 -0.03507 0.02860 0.04590 -0.02582 25 1PY -0.06505 -0.15248 0.07681 0.07881 0.28796 26 1PZ 0.01240 -0.00235 0.00915 0.05731 0.00106 27 12 H 1S 0.11935 0.19392 0.07518 -0.05128 0.27539 28 13 H 1S 0.11408 0.20711 0.07206 -0.00934 0.29299 29 14 C 1S 0.27618 0.51240 -0.10481 -0.11732 -0.40886 30 1PX 0.04371 -0.03664 -0.02904 0.04668 0.02308 31 1PY 0.06557 0.15242 0.07579 -0.07830 0.28809 32 1PZ 0.01230 -0.00256 -0.00914 0.05734 -0.00158 33 15 H 1S 0.11406 0.20689 -0.07295 -0.00934 -0.29299 34 16 H 1S 0.11922 0.19363 -0.07602 -0.05122 -0.27530 6 7 8 9 10 O O O O O Eigenvalues -- -0.66022 -0.62069 -0.58876 -0.53651 -0.51503 1 1 C 1S 0.24302 0.06157 -0.00829 -0.00399 0.03458 2 1PX -0.15788 0.02416 -0.08351 -0.25625 -0.01339 3 1PY 0.11990 0.35153 0.10113 0.04708 0.05677 4 1PZ 0.25255 -0.15383 0.14835 0.28965 0.16423 5 2 H 1S 0.19248 0.26360 0.06217 0.04111 0.04438 6 3 H 1S 0.24369 -0.15207 0.10032 0.23176 0.11023 7 4 C 1S -0.27852 -0.00409 0.02442 -0.01673 -0.01444 8 1PX -0.06925 0.12296 0.19525 0.16270 0.14038 9 1PY -0.15788 0.30512 -0.03726 -0.28161 0.01117 10 1PZ 0.12087 -0.22975 -0.14316 -0.18563 -0.05795 11 5 H 1S -0.25548 0.23896 0.14027 0.06031 0.08275 12 6 C 1S 0.27854 -0.00378 0.02410 -0.01659 -0.01549 13 1PX 0.07118 0.12644 0.19467 0.15961 0.14270 14 1PY -0.15679 -0.30375 0.03970 0.28345 -0.00968 15 1PZ -0.12069 -0.23009 -0.14290 -0.18562 -0.06125 16 7 H 1S 0.25536 0.23926 0.13990 0.06050 0.08479 17 8 C 1S -0.24302 0.06134 -0.00795 -0.00408 0.03388 18 1PX 0.15676 0.02806 -0.08249 -0.25601 -0.01402 19 1PY 0.12205 -0.35108 -0.10217 -0.04979 -0.06490 20 1PZ -0.25194 -0.15416 0.14864 0.28945 0.16243 21 9 H 1S -0.24321 -0.15235 0.10069 0.23173 0.10718 22 10 H 1S -0.19284 0.26337 0.06241 0.04107 0.05007 23 11 C 1S -0.14523 0.01489 -0.00393 -0.02406 0.01216 24 1PX 0.02406 -0.00378 -0.19046 0.12312 0.09222 25 1PY -0.09882 0.07455 0.04352 0.21087 -0.56009 26 1PZ 0.04287 -0.13474 0.43499 -0.21036 -0.04449 27 12 H 1S -0.12333 0.11256 -0.24439 0.20122 -0.17487 28 13 H 1S -0.07782 -0.02798 0.28170 -0.06040 -0.26111 29 14 C 1S 0.14523 0.01558 -0.00419 -0.02414 0.01175 30 1PX -0.02340 -0.00326 -0.18976 0.12514 0.08684 31 1PY -0.09890 -0.07521 -0.04456 -0.20992 0.56100 32 1PZ -0.04192 -0.13486 0.43523 -0.21021 -0.04577 33 15 H 1S 0.07818 -0.02767 0.28160 -0.06057 -0.26151 34 16 H 1S 0.12277 0.11314 -0.24459 0.20121 -0.17470 11 12 13 14 15 O O O O O Eigenvalues -- -0.50738 -0.46087 -0.45554 -0.43931 -0.42893 1 1 C 1S -0.05088 -0.04324 -0.00029 -0.00698 0.00168 2 1PX -0.08352 -0.12168 0.30654 -0.04579 0.10905 3 1PY 0.48562 -0.05938 -0.01797 -0.32527 0.07112 4 1PZ -0.08311 0.31235 0.23720 0.05917 -0.20226 5 2 H 1S 0.34144 -0.08249 -0.05736 -0.27234 0.06295 6 3 H 1S -0.16558 0.23001 0.07127 0.17379 -0.16767 7 4 C 1S -0.05645 0.07523 0.02183 -0.05013 -0.02061 8 1PX 0.15890 0.24634 0.32025 -0.00932 -0.11357 9 1PY 0.01187 0.02142 0.12901 0.41655 0.00963 10 1PZ -0.22468 -0.21050 0.28311 -0.17002 0.12653 11 5 H 1S 0.15263 0.27877 0.03276 0.22992 -0.14068 12 6 C 1S 0.05609 -0.07455 0.02328 -0.05046 0.02035 13 1PX -0.15696 -0.24051 0.32629 -0.00610 0.11332 14 1PY 0.00986 0.01747 -0.12585 -0.41652 0.00861 15 1PZ 0.22355 0.21645 0.27885 -0.16884 -0.12753 16 7 H 1S -0.15133 -0.27885 0.03821 0.22822 0.14200 17 8 C 1S 0.05141 0.04329 -0.00089 -0.00681 -0.00163 18 1PX 0.07774 0.12853 0.30334 -0.04839 -0.11046 19 1PY 0.48549 -0.05843 0.02296 0.32410 0.07191 20 1PZ 0.08567 -0.30783 0.24350 0.05705 0.20253 21 9 H 1S 0.16728 -0.22910 0.07589 0.17223 0.16865 22 10 H 1S -0.34061 0.08203 -0.05929 -0.27162 -0.06450 23 11 C 1S -0.01508 -0.00418 0.02011 -0.00591 0.00377 24 1PX -0.00331 -0.09886 -0.30259 0.14694 -0.16931 25 1PY -0.00618 -0.00460 0.05515 0.06651 0.00267 26 1PZ -0.03464 0.24166 -0.18877 0.03222 0.39470 27 12 H 1S 0.01910 -0.18261 0.08988 0.02690 -0.29169 28 13 H 1S -0.02578 0.18090 0.02291 -0.00227 0.30076 29 14 C 1S 0.01518 0.00466 0.01982 -0.00602 -0.00382 30 1PX 0.00522 0.09165 -0.30371 0.14705 0.16948 31 1PY 0.00297 -0.00538 -0.05802 -0.06502 0.00396 32 1PZ 0.03400 -0.24570 -0.18348 0.03369 -0.39468 33 15 H 1S 0.02148 -0.18016 0.02628 -0.00121 -0.30095 34 16 H 1S -0.02198 0.18450 0.08604 0.02572 0.29151 16 17 18 19 20 O O V V V Eigenvalues -- -0.33498 -0.33320 0.01646 0.03783 0.09272 1 1 C 1S -0.04823 -0.04658 -0.05595 -0.01363 0.03521 2 1PX 0.07272 0.46731 0.47194 -0.07725 -0.34308 3 1PY 0.05431 0.14307 0.12237 -0.00736 -0.08401 4 1PZ -0.01854 0.28245 0.29990 -0.05762 -0.19284 5 2 H 1S 0.01621 0.03320 0.00604 -0.00020 0.01826 6 3 H 1S -0.08740 -0.01924 0.01388 -0.05803 -0.01324 7 4 C 1S 0.00573 0.00067 -0.00573 0.01568 0.05103 8 1PX 0.28476 0.28044 -0.28589 0.30572 0.33013 9 1PY 0.00715 0.03609 -0.04900 0.00390 0.00166 10 1PZ 0.23322 0.28247 -0.24060 0.24208 0.29585 11 5 H 1S -0.01193 -0.04308 -0.02514 -0.00788 -0.00433 12 6 C 1S 0.00573 -0.00006 -0.00565 -0.01574 -0.05101 13 1PX 0.31223 -0.24992 -0.28472 -0.30735 -0.33009 14 1PY -0.00755 0.03254 0.04598 0.00091 -0.00189 15 1PZ 0.26137 -0.25675 -0.23935 -0.24356 -0.29582 16 7 H 1S -0.01647 0.04148 -0.02506 0.00773 0.00443 17 8 C 1S -0.05269 0.04106 -0.05576 0.01341 -0.03497 18 1PX 0.12200 -0.45873 0.47275 0.08031 0.34347 19 1PY -0.06778 0.13159 -0.11718 -0.00717 -0.08015 20 1PZ 0.01098 -0.28348 0.30006 0.05980 0.19286 21 9 H 1S -0.08896 0.01004 0.01332 0.05799 0.01309 22 10 H 1S 0.01976 -0.03123 0.00600 0.00005 -0.01820 23 11 C 1S 0.06051 0.04234 0.02778 0.04760 -0.04217 24 1PX 0.52869 -0.11781 0.13807 0.53145 -0.33857 25 1PY 0.08432 0.03522 0.02800 0.05243 -0.03821 26 1PZ 0.20489 -0.07507 0.05915 0.21131 -0.14016 27 12 H 1S 0.02479 0.06660 0.03274 -0.02591 -0.00197 28 13 H 1S 0.01531 0.03330 0.03907 -0.03498 -0.00343 29 14 C 1S 0.06464 -0.03566 0.02814 -0.04742 0.04212 30 1PX 0.51487 0.17225 0.14203 -0.53132 0.33873 31 1PY -0.08236 0.02810 -0.02683 0.04690 -0.03481 32 1PZ 0.19526 0.09609 0.06037 -0.21058 0.13961 33 15 H 1S 0.01830 -0.03133 0.03859 0.03497 0.00346 34 16 H 1S 0.03197 -0.06375 0.03260 0.02635 0.00171 21 22 23 24 25 V V V V V Eigenvalues -- 0.17699 0.19504 0.20993 0.21522 0.21691 1 1 C 1S -0.01429 -0.10264 -0.02879 0.04835 -0.13876 2 1PX -0.09126 -0.20190 -0.01339 -0.01277 -0.12345 3 1PY 0.19001 0.03297 0.05259 -0.00193 0.42800 4 1PZ -0.00217 0.30699 -0.01208 0.03900 -0.01332 5 2 H 1S -0.24222 0.06720 -0.03233 -0.02950 -0.31750 6 3 H 1S 0.08521 -0.25156 0.04073 -0.06972 0.23268 7 4 C 1S -0.20738 0.02253 0.03541 -0.02400 0.24673 8 1PX -0.02495 -0.27164 -0.01051 -0.02577 -0.10934 9 1PY 0.58146 0.02974 0.02394 -0.01443 0.14588 10 1PZ 0.02658 0.29603 0.01182 0.01459 0.11121 11 5 H 1S -0.08379 0.35052 -0.02123 0.05172 -0.11410 12 6 C 1S 0.20746 0.02229 0.03504 0.02482 0.24270 13 1PX 0.01844 -0.27094 -0.01001 0.02530 -0.10696 14 1PY 0.58168 -0.03300 -0.02396 -0.01460 -0.14761 15 1PZ -0.02622 0.29575 0.01166 -0.01397 0.11064 16 7 H 1S 0.08375 0.35034 -0.02113 -0.05177 -0.11186 17 8 C 1S 0.01447 -0.10251 -0.02865 -0.04901 -0.13711 18 1PX 0.08900 -0.20156 -0.01255 0.01238 -0.11735 19 1PY 0.19079 -0.03506 -0.05257 -0.00346 -0.42728 20 1PZ 0.00230 0.30648 -0.01246 -0.03900 -0.01429 21 9 H 1S -0.08540 -0.25137 0.04096 0.07065 0.23204 22 10 H 1S 0.24189 0.06715 -0.03224 0.02836 -0.31695 23 11 C 1S -0.00519 0.00790 -0.02544 -0.11587 -0.01780 24 1PX 0.00039 0.00553 0.16673 -0.06446 -0.00839 25 1PY 0.00729 0.00567 -0.02073 0.60551 -0.01783 26 1PZ -0.00079 -0.00456 -0.39830 -0.01283 0.05506 27 12 H 1S -0.00005 -0.01404 -0.36572 -0.21939 0.07472 28 13 H 1S -0.00409 0.00233 0.41254 -0.23089 -0.03640 29 14 C 1S 0.00525 0.00798 -0.02446 0.11581 -0.01831 30 1PX -0.00050 0.00546 0.16557 0.05850 -0.00876 31 1PY 0.00725 -0.00595 0.02260 0.60614 0.01569 32 1PZ 0.00084 -0.00449 -0.39811 0.01252 0.05493 33 15 H 1S 0.00398 0.00211 0.41183 0.23034 -0.03715 34 16 H 1S 0.00006 -0.01425 -0.36561 0.22000 0.07397 26 27 28 29 30 V V V V V Eigenvalues -- 0.21981 0.22188 0.22880 0.23613 0.23709 1 1 C 1S -0.19613 -0.14723 0.41768 0.19800 0.06171 2 1PX -0.25096 0.01661 -0.05320 -0.04155 -0.00317 3 1PY 0.07739 0.14954 0.10805 0.36663 0.05379 4 1PZ 0.34912 -0.11344 0.13277 -0.02122 0.01800 5 2 H 1S 0.09131 -0.03929 -0.36969 -0.44698 -0.06891 6 3 H 1S -0.21495 0.28544 -0.33501 -0.01781 -0.03223 7 4 C 1S 0.32774 0.35170 -0.01967 0.09568 0.05827 8 1PX -0.24182 0.11770 0.07694 -0.07375 0.03197 9 1PY 0.09210 -0.03391 -0.04241 -0.25953 -0.02306 10 1PZ 0.19518 -0.16582 -0.10080 0.11131 -0.05152 11 5 H 1S -0.04257 -0.42016 -0.06108 0.13890 -0.07348 12 6 C 1S -0.32897 -0.35300 -0.02091 -0.09760 -0.05910 13 1PX 0.24160 -0.11687 0.07666 0.07631 -0.03214 14 1PY 0.09560 -0.03460 0.04170 -0.25736 -0.02286 15 1PZ -0.19604 0.16541 -0.10075 -0.11073 0.05202 16 7 H 1S 0.04272 0.42094 -0.06098 -0.13661 0.07476 17 8 C 1S 0.19673 0.14766 0.41617 -0.19933 -0.06258 18 1PX 0.25109 -0.01793 -0.05202 0.03892 0.00331 19 1PY 0.08264 0.15171 -0.10665 0.36795 0.05393 20 1PZ -0.34910 0.11338 0.13220 0.01940 -0.01881 21 9 H 1S 0.21400 -0.28651 -0.33414 0.01992 0.03342 22 10 H 1S -0.08933 0.04118 -0.36720 0.44866 0.06966 23 11 C 1S 0.00421 -0.07236 0.08808 -0.04883 0.50478 24 1PX 0.01660 0.01462 -0.00961 0.01416 -0.09562 25 1PY -0.01897 0.09846 0.06148 -0.02742 -0.13459 26 1PZ -0.00190 -0.01594 -0.01674 -0.02097 0.07865 27 12 H 1S 0.00492 -0.00932 -0.09545 0.03335 -0.21777 28 13 H 1S 0.01192 0.01259 -0.06099 0.06955 -0.37258 29 14 C 1S -0.00434 0.07253 0.08760 0.04814 -0.50390 30 1PX -0.01649 -0.01556 -0.00871 -0.01390 0.09710 31 1PY -0.01905 0.09821 -0.06183 -0.02701 -0.13454 32 1PZ 0.00205 0.01576 -0.01667 0.02115 -0.07942 33 15 H 1S -0.01196 -0.01260 -0.06055 -0.06904 0.37247 34 16 H 1S -0.00467 0.00906 -0.09538 -0.03261 0.21611 31 32 33 34 V V V V Eigenvalues -- 0.23878 0.24633 0.24636 0.24902 1 1 C 1S 0.10429 0.04673 0.07734 0.32234 2 1PX 0.14414 -0.01113 -0.03410 -0.03560 3 1PY 0.13533 -0.01867 -0.01284 -0.10646 4 1PZ -0.24032 0.02296 0.04346 0.16126 5 2 H 1S -0.19693 -0.01352 -0.04678 -0.10233 6 3 H 1S 0.17857 -0.06232 -0.10068 -0.39271 7 4 C 1S -0.30707 -0.00617 0.00956 0.03637 8 1PX -0.05205 0.02180 0.02858 0.19232 9 1PY -0.24558 0.01116 0.00211 0.04826 10 1PZ 0.11578 -0.02137 -0.01905 -0.25930 11 5 H 1S 0.38195 -0.01956 -0.03251 -0.26019 12 6 C 1S -0.30658 0.01113 0.00082 -0.03673 13 1PX -0.05474 0.00794 0.03333 -0.19347 14 1PY 0.24620 0.00557 -0.00937 0.04627 15 1PZ 0.11581 -0.00059 -0.02645 0.25991 16 7 H 1S 0.38209 -0.01216 -0.03339 0.26113 17 8 C 1S 0.10598 0.03036 0.08216 -0.32369 18 1PX 0.14560 -0.01967 -0.03006 0.03762 19 1PY -0.13541 -0.00224 0.02161 -0.10648 20 1PZ -0.24018 0.01921 0.04399 -0.16204 21 9 H 1S 0.17790 -0.03870 -0.10870 0.39452 22 10 H 1S -0.19942 -0.02797 -0.03875 0.10294 23 11 C 1S -0.03560 -0.05179 -0.37646 -0.07665 24 1PX 0.00114 0.16669 -0.04208 -0.00377 25 1PY -0.02582 -0.14083 -0.24569 -0.01377 26 1PZ 0.00006 -0.38905 0.23057 -0.00467 27 12 H 1S 0.03179 -0.21720 0.52329 0.05946 28 13 H 1S 0.03417 0.39201 0.18458 0.07098 29 14 C 1S -0.03485 -0.26277 -0.27577 0.07928 30 1PX 0.00075 -0.13729 0.10210 0.00354 31 1PY 0.02603 0.10370 0.26352 -0.01580 32 1PZ -0.00004 0.42278 -0.16169 0.00451 33 15 H 1S 0.03370 -0.09955 0.42246 -0.07368 34 16 H 1S 0.03138 0.54510 0.15589 -0.06207 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12346 2 1PX -0.03605 0.99555 3 1PY 0.03004 0.00903 1.09453 4 1PZ 0.03648 -0.02762 -0.04706 1.06826 5 2 H 1S 0.55326 -0.07406 0.80675 -0.09381 0.86202 6 3 H 1S 0.55330 -0.30281 -0.32604 0.67563 -0.00587 7 4 C 1S 0.31089 0.32602 -0.26470 -0.28224 -0.01371 8 1PX -0.35064 0.30953 0.34476 0.57986 0.01520 9 1PY 0.24642 0.29818 -0.06299 -0.18489 -0.00084 10 1PZ 0.27268 0.66810 -0.13660 0.10813 -0.00310 11 5 H 1S -0.01143 -0.01575 0.00529 0.01971 -0.02076 12 6 C 1S -0.00311 -0.00177 0.01545 -0.00846 0.05087 13 1PX -0.00448 0.00659 0.01653 -0.00892 0.00300 14 1PY -0.00882 -0.02533 0.01927 -0.00059 0.07275 15 1PZ -0.01407 -0.01296 0.00130 -0.00723 0.01015 16 7 H 1S 0.03893 0.05113 -0.02648 -0.02029 -0.01298 17 8 C 1S -0.02832 0.02992 0.02340 0.01021 0.01150 18 1PX 0.03030 -0.20973 -0.05958 -0.12476 -0.01139 19 1PY -0.02311 0.05707 0.01991 0.03471 0.00773 20 1PZ 0.01031 -0.12464 -0.03614 -0.11651 -0.00087 21 9 H 1S 0.00370 0.00024 -0.01565 0.00280 -0.00068 22 10 H 1S 0.01149 -0.01127 -0.00783 -0.00088 0.00396 23 11 C 1S -0.00264 -0.06259 -0.02909 -0.04464 -0.00388 24 1PX 0.08659 -0.26984 -0.09491 -0.15062 0.00275 25 1PY 0.00702 -0.05323 -0.00859 -0.03435 0.00072 26 1PZ 0.02571 -0.11547 -0.03363 -0.07174 0.00210 27 12 H 1S 0.00808 -0.01894 -0.00311 -0.01485 0.00776 28 13 H 1S -0.00030 -0.02927 -0.00048 -0.01665 0.00769 29 14 C 1S -0.00403 -0.00645 0.00404 -0.01097 0.00764 30 1PX -0.03555 0.01687 0.01135 -0.01706 -0.00351 31 1PY 0.00146 0.01672 0.00703 0.01109 0.01038 32 1PZ -0.01521 0.00654 0.00468 -0.00951 -0.00131 33 15 H 1S 0.00468 -0.02310 -0.00905 -0.01502 -0.00123 34 16 H 1S 0.00469 -0.02202 -0.00846 -0.01313 -0.00154 6 7 8 9 10 6 3 H 1S 0.84733 7 4 C 1S 0.00244 1.10221 8 1PX 0.02584 0.05170 1.00595 9 1PY -0.00689 0.02453 0.02284 0.98889 10 1PZ -0.00349 -0.03836 -0.01098 -0.02546 1.04532 11 5 H 1S 0.08343 0.56704 0.41228 0.36617 -0.58341 12 6 C 1S -0.01851 0.27281 0.01591 -0.48040 0.03054 13 1PX -0.02396 0.01054 0.28684 -0.01364 0.16587 14 1PY -0.02298 0.48059 0.02413 -0.66088 0.02665 15 1PZ -0.02001 0.03082 0.16619 -0.02530 0.22762 16 7 H 1S 0.00781 -0.02073 -0.00726 0.02230 -0.00951 17 8 C 1S 0.00368 -0.00312 -0.00461 0.00878 -0.01408 18 1PX 0.00004 -0.00160 0.00653 0.02517 -0.01295 19 1PY 0.01563 -0.01546 -0.01674 0.01935 -0.00144 20 1PZ 0.00276 -0.00848 -0.00895 0.00051 -0.00729 21 9 H 1S 0.04748 -0.01853 -0.02423 0.02276 -0.01998 22 10 H 1S -0.00069 0.05088 0.00385 -0.07272 0.01014 23 11 C 1S 0.00588 -0.00196 0.02385 0.00351 0.02575 24 1PX 0.02855 -0.00066 -0.01011 -0.00023 -0.00730 25 1PY -0.00112 -0.00069 0.02504 0.00509 0.02189 26 1PZ 0.01769 0.00647 0.00052 0.00722 0.00396 27 12 H 1S -0.00230 0.00159 0.02368 0.00384 0.01623 28 13 H 1S 0.01288 0.00593 0.03075 0.00574 0.02772 29 14 C 1S -0.00430 -0.00470 0.02310 0.00341 0.01606 30 1PX -0.04739 -0.01201 0.17757 0.01468 0.13059 31 1PY 0.00537 0.00000 -0.01777 -0.00354 -0.01365 32 1PZ -0.01617 -0.00463 0.07010 0.00716 0.05026 33 15 H 1S 0.00511 0.00165 -0.00331 -0.00183 -0.00220 34 16 H 1S 0.00211 0.00152 -0.00039 0.00105 0.00103 11 12 13 14 15 11 5 H 1S 0.86294 12 6 C 1S -0.02072 1.10218 13 1PX -0.00702 0.05196 1.00644 14 1PY -0.02237 -0.02395 -0.02262 0.98831 15 1PZ -0.00952 -0.03842 -0.01138 0.02531 1.04516 16 7 H 1S -0.01353 0.56709 0.41647 -0.36121 -0.58348 17 8 C 1S 0.03894 0.31096 -0.34766 -0.25051 0.27279 18 1PX 0.05088 0.32309 0.31638 -0.29429 0.66641 19 1PY 0.02703 0.26831 -0.34060 -0.07014 0.14387 20 1PZ -0.02021 -0.28214 0.57812 0.19118 0.10879 21 9 H 1S 0.00783 0.00244 0.02566 0.00720 -0.00354 22 10 H 1S -0.01298 -0.01372 0.01514 0.00105 -0.00315 23 11 C 1S 0.00108 -0.00471 0.02306 -0.00316 0.01601 24 1PX 0.01589 -0.01199 0.17695 -0.01272 0.13006 25 1PY -0.00088 -0.00012 0.01962 -0.00349 0.01498 26 1PZ 0.00421 -0.00464 0.07008 -0.00643 0.05021 27 12 H 1S 0.00711 0.00152 -0.00037 -0.00105 0.00104 28 13 H 1S 0.00039 0.00165 -0.00331 0.00179 -0.00218 29 14 C 1S 0.00264 -0.00195 0.02384 -0.00325 0.02570 30 1PX 0.00190 -0.00067 -0.00978 0.00002 -0.00700 31 1PY 0.00050 0.00069 -0.02515 0.00481 -0.02192 32 1PZ 0.00079 0.00643 0.00050 -0.00720 0.00388 33 15 H 1S 0.00129 0.00591 0.03058 -0.00539 0.02754 34 16 H 1S 0.00224 0.00158 0.02378 -0.00359 0.01632 16 17 18 19 20 16 7 H 1S 0.86294 17 8 C 1S -0.01143 1.12343 18 1PX -0.01574 -0.03564 0.99590 19 1PY -0.00546 -0.03048 -0.01011 1.09431 20 1PZ 0.01970 0.03649 -0.02808 0.04679 1.06840 21 9 H 1S 0.08346 0.55324 -0.30711 0.32286 0.67524 22 10 H 1S -0.02073 0.55336 -0.06543 -0.80743 -0.09387 23 11 C 1S 0.00264 -0.00402 -0.00641 -0.00411 -0.01098 24 1PX 0.00186 -0.03554 0.01734 -0.01140 -0.01703 25 1PY -0.00048 -0.00181 -0.01664 0.00671 -0.01130 26 1PZ 0.00080 -0.01520 0.00660 -0.00466 -0.00960 27 12 H 1S 0.00223 0.00463 -0.02200 0.00818 -0.01313 28 13 H 1S 0.00130 0.00471 -0.02335 0.00886 -0.01512 29 14 C 1S 0.00107 -0.00275 -0.06266 0.02832 -0.04463 30 1PX 0.01587 0.08638 -0.27119 0.09213 -0.15094 31 1PY 0.00104 -0.00610 0.05048 -0.00709 0.03281 32 1PZ 0.00415 0.02542 -0.11525 0.03219 -0.07164 33 15 H 1S 0.00037 -0.00039 -0.02906 0.00013 -0.01664 34 16 H 1S 0.00708 0.00808 -0.01904 0.00291 -0.01488 21 22 23 24 25 21 9 H 1S 0.84728 22 10 H 1S -0.00583 0.86199 23 11 C 1S -0.00426 0.00762 1.11793 24 1PX -0.04727 -0.00326 -0.00699 1.02464 25 1PY -0.00587 -0.01038 0.06210 -0.00453 1.02756 26 1PZ -0.01620 -0.00125 -0.00464 -0.03879 -0.00639 27 12 H 1S 0.00211 -0.00153 0.55532 0.18475 0.41028 28 13 H 1S 0.00509 -0.00125 0.55527 -0.33375 0.41049 29 14 C 1S 0.00597 -0.00387 0.31471 0.06089 -0.50282 30 1PX 0.02876 0.00266 0.05612 0.78119 0.04982 31 1PY 0.00135 -0.00069 0.50346 -0.03604 -0.62922 32 1PZ 0.01791 0.00209 0.02334 0.26587 0.01826 33 15 H 1S 0.01309 0.00767 -0.00713 -0.01287 0.01637 34 16 H 1S -0.00239 0.00778 -0.00558 -0.01301 0.01295 26 27 28 29 30 26 1PZ 1.11728 27 12 H 1S -0.67637 0.85457 28 13 H 1S 0.61642 -0.01039 0.86153 29 14 C 1S 0.02406 -0.00555 -0.00716 1.11793 30 1PX 0.26651 -0.01280 -0.01279 -0.00628 1.02470 31 1PY -0.01458 -0.01308 -0.01655 -0.06221 0.00445 32 1PZ 0.21498 0.00508 -0.01723 -0.00456 -0.03877 33 15 H 1S -0.01721 0.08359 -0.02603 0.55529 -0.32936 34 16 H 1S 0.00500 -0.02578 0.08357 0.55538 0.18818 31 32 33 34 31 1PY 1.02766 32 1PZ 0.00611 1.11729 33 15 H 1S -0.41275 0.61731 0.86158 34 16 H 1S -0.40944 -0.67586 -0.01039 0.85452 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12346 2 1PX 0.00000 0.99555 3 1PY 0.00000 0.00000 1.09453 4 1PZ 0.00000 0.00000 0.00000 1.06826 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86202 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 3 H 1S 0.84733 7 4 C 1S 0.00000 1.10221 8 1PX 0.00000 0.00000 1.00595 9 1PY 0.00000 0.00000 0.00000 0.98889 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.04532 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 5 H 1S 0.86294 12 6 C 1S 0.00000 1.10218 13 1PX 0.00000 0.00000 1.00644 14 1PY 0.00000 0.00000 0.00000 0.98831 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.04516 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 7 H 1S 0.86294 17 8 C 1S 0.00000 1.12343 18 1PX 0.00000 0.00000 0.99590 19 1PY 0.00000 0.00000 0.00000 1.09431 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06840 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 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 9 H 1S 0.84728 22 10 H 1S 0.00000 0.86199 23 11 C 1S 0.00000 0.00000 1.11793 24 1PX 0.00000 0.00000 0.00000 1.02464 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02756 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PZ 1.11728 27 12 H 1S 0.00000 0.85457 28 13 H 1S 0.00000 0.00000 0.86153 29 14 C 1S 0.00000 0.00000 0.00000 1.11793 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02470 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.02766 32 1PZ 0.00000 1.11729 33 15 H 1S 0.00000 0.00000 0.86158 34 16 H 1S 0.00000 0.00000 0.00000 0.85452 Gross orbital populations: 1 1 1 C 1S 1.12346 2 1PX 0.99555 3 1PY 1.09453 4 1PZ 1.06826 5 2 H 1S 0.86202 6 3 H 1S 0.84733 7 4 C 1S 1.10221 8 1PX 1.00595 9 1PY 0.98889 10 1PZ 1.04532 11 5 H 1S 0.86294 12 6 C 1S 1.10218 13 1PX 1.00644 14 1PY 0.98831 15 1PZ 1.04516 16 7 H 1S 0.86294 17 8 C 1S 1.12343 18 1PX 0.99590 19 1PY 1.09431 20 1PZ 1.06840 21 9 H 1S 0.84728 22 10 H 1S 0.86199 23 11 C 1S 1.11793 24 1PX 1.02464 25 1PY 1.02756 26 1PZ 1.11728 27 12 H 1S 0.85457 28 13 H 1S 0.86153 29 14 C 1S 1.11793 30 1PX 1.02470 31 1PY 1.02766 32 1PZ 1.11729 33 15 H 1S 0.86158 34 16 H 1S 0.85452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281802 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862019 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847327 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142372 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862936 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142090 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 0.862943 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.282049 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847283 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861992 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287405 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854567 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861529 0.000000 0.000000 0.000000 14 C 0.000000 4.287587 0.000000 0.000000 15 H 0.000000 0.000000 0.861581 0.000000 16 H 0.000000 0.000000 0.000000 0.854518 Mulliken charges: 1 1 C -0.281802 2 H 0.137981 3 H 0.152673 4 C -0.142372 5 H 0.137064 6 C -0.142090 7 H 0.137057 8 C -0.282049 9 H 0.152717 10 H 0.138008 11 C -0.287405 12 H 0.145433 13 H 0.138471 14 C -0.287587 15 H 0.138419 16 H 0.145482 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008852 4 C -0.005308 6 C -0.005033 8 C 0.008677 11 C -0.003502 14 C -0.003686 APT charges: 1 1 C -0.274972 2 H 0.169525 3 H 0.134600 4 C -0.180189 5 H 0.153485 6 C -0.179306 7 H 0.153440 8 C -0.275669 9 H 0.134644 10 H 0.169585 11 C -0.301628 12 H 0.142895 13 H 0.156311 14 C -0.301920 15 H 0.156216 16 H 0.142976 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029153 4 C -0.026704 6 C -0.025866 8 C 0.028560 11 C -0.002422 14 C -0.002729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3220 Y= 0.0003 Z= 0.1339 Tot= 0.3488 N-N= 1.436551399031D+02 E-N=-2.452907428396D+02 KE=-2.102479167390D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058817 -1.073921 2 O -0.957620 -0.974466 3 O -0.933223 -0.943625 4 O -0.805230 -0.816552 5 O -0.752439 -0.778541 6 O -0.660220 -0.681541 7 O -0.620687 -0.612355 8 O -0.588758 -0.586226 9 O -0.536511 -0.502131 10 O -0.515033 -0.490742 11 O -0.507380 -0.505139 12 O -0.460867 -0.479737 13 O -0.455544 -0.447669 14 O -0.439306 -0.447052 15 O -0.428931 -0.459595 16 O -0.334983 -0.355372 17 O -0.333198 -0.357732 18 V 0.016456 -0.262463 19 V 0.037830 -0.252342 20 V 0.092719 -0.219712 21 V 0.176994 -0.175530 22 V 0.195043 -0.200776 23 V 0.209931 -0.237631 24 V 0.215224 -0.160511 25 V 0.216910 -0.197579 26 V 0.219810 -0.165852 27 V 0.221883 -0.242229 28 V 0.228804 -0.244900 29 V 0.236126 -0.196191 30 V 0.237090 -0.235488 31 V 0.238783 -0.203446 32 V 0.246325 -0.205461 33 V 0.246357 -0.222162 34 V 0.249018 -0.209119 Total kinetic energy from orbitals=-2.102479167390D+01 Exact polarizability: 51.099 -0.083 66.556 -12.152 -0.071 33.694 Approx polarizability: 40.040 -0.081 56.986 -12.454 -0.075 25.955 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 --- -411.9212 -94.5498 -86.7056 -43.3699 -0.0158 0.0128 Low frequencies --- 0.0193 104.7348 212.4044 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.2919055 4.1559724 3.8962557 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 -- -411.9199 99.5438 210.9633 Red. masses -- 7.6068 2.0339 3.9898 Frc consts -- 0.7605 0.0119 0.1046 IR Inten -- 11.1746 0.2484 1.0451 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.13 0.12 -0.05 -0.04 0.07 0.20 0.14 0.06 2 1 0.33 0.13 0.16 -0.05 -0.03 0.14 0.29 0.15 0.08 3 1 -0.13 0.02 -0.13 -0.08 -0.11 0.03 0.02 0.15 -0.02 4 6 0.01 0.07 0.02 -0.01 0.02 0.05 0.12 0.07 0.06 5 1 -0.02 -0.05 -0.08 0.01 0.08 0.10 0.26 0.04 0.13 6 6 0.01 -0.07 0.02 0.01 0.02 -0.05 -0.12 0.07 -0.06 7 1 -0.02 0.05 -0.08 -0.01 0.08 -0.10 -0.26 0.04 -0.13 8 6 0.33 -0.13 0.12 0.05 -0.04 -0.07 -0.20 0.14 -0.06 9 1 -0.13 -0.02 -0.13 0.08 -0.11 -0.03 -0.02 0.15 0.02 10 1 0.33 -0.13 0.16 0.05 -0.03 -0.14 -0.30 0.15 -0.08 11 6 -0.36 -0.07 -0.13 0.06 0.02 -0.18 0.05 -0.21 -0.02 12 1 0.03 0.03 0.03 0.17 -0.24 -0.31 0.18 -0.25 -0.01 13 1 0.01 0.03 0.00 0.05 0.27 -0.36 0.15 -0.15 -0.02 14 6 -0.36 0.07 -0.13 -0.06 0.02 0.18 -0.05 -0.21 0.02 15 1 0.01 -0.03 0.00 -0.05 0.27 0.36 -0.15 -0.15 0.01 16 1 0.03 -0.03 0.03 -0.17 -0.24 0.32 -0.18 -0.25 0.01 4 5 6 A A A Frequencies -- 242.7988 327.4444 347.1724 Red. masses -- 2.8709 2.7198 1.8920 Frc consts -- 0.0997 0.1718 0.1344 IR Inten -- 0.6922 0.8071 0.7780 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.17 0.01 0.23 -0.03 -0.05 -0.01 -0.06 2 1 0.05 -0.04 0.32 0.11 0.23 -0.28 0.07 0.00 -0.04 3 1 0.16 -0.16 0.17 -0.01 0.48 0.05 -0.30 -0.02 -0.16 4 6 -0.16 0.00 -0.09 -0.11 0.00 0.05 0.11 -0.02 0.10 5 1 -0.36 0.03 -0.21 -0.14 -0.11 -0.05 0.40 0.01 0.34 6 6 -0.16 0.00 -0.09 -0.11 0.00 0.05 -0.11 -0.02 -0.10 7 1 -0.36 -0.03 -0.22 -0.14 0.11 -0.05 -0.40 0.01 -0.34 8 6 0.04 0.05 0.17 0.01 -0.23 -0.03 0.05 -0.01 0.06 9 1 0.16 0.16 0.17 -0.01 -0.48 0.05 0.30 -0.01 0.16 10 1 0.05 0.04 0.32 0.11 -0.22 -0.28 -0.07 0.00 0.04 11 6 0.11 0.00 -0.08 0.09 0.00 0.00 -0.11 0.03 -0.02 12 1 0.16 0.00 -0.07 0.05 0.00 -0.01 -0.16 0.05 -0.01 13 1 0.08 0.01 -0.11 0.11 -0.01 0.02 -0.18 -0.02 -0.03 14 6 0.11 0.00 -0.08 0.09 0.00 0.00 0.10 0.03 0.02 15 1 0.08 0.00 -0.11 0.11 0.01 0.02 0.18 -0.02 0.03 16 1 0.16 0.00 -0.07 0.05 0.01 -0.01 0.16 0.06 0.01 7 8 9 A A A Frequencies -- 468.6498 579.2679 588.6787 Red. masses -- 3.5155 2.3750 1.0643 Frc consts -- 0.4549 0.4695 0.2173 IR Inten -- 5.0740 1.6437 1.4197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 -0.09 -0.04 0.09 0.06 0.00 -0.01 0.01 2 1 -0.16 -0.01 -0.15 0.17 0.09 -0.29 -0.06 -0.02 -0.02 3 1 -0.10 0.03 -0.05 -0.14 0.47 0.16 0.06 0.00 0.04 4 6 0.05 0.02 0.05 -0.12 -0.13 0.14 0.01 0.00 0.02 5 1 0.22 0.06 0.20 -0.18 -0.05 0.11 -0.03 0.00 -0.01 6 6 -0.05 0.02 -0.05 0.12 -0.13 -0.14 0.01 0.00 0.02 7 1 -0.22 0.06 -0.20 0.18 -0.05 -0.11 -0.03 0.00 -0.01 8 6 0.14 -0.01 0.09 0.03 0.09 -0.06 0.00 0.01 0.01 9 1 0.10 0.03 0.05 0.14 0.47 -0.16 0.06 0.00 0.04 10 1 0.16 -0.01 0.15 -0.17 0.09 0.29 -0.06 0.02 -0.02 11 6 0.26 -0.01 0.11 0.00 0.00 0.00 0.00 0.00 -0.04 12 1 0.31 0.00 0.11 0.01 0.00 0.00 -0.47 0.02 -0.13 13 1 0.31 -0.01 0.16 0.00 0.00 0.00 0.43 -0.03 0.24 14 6 -0.26 -0.02 -0.11 0.00 0.00 0.00 0.00 0.00 -0.04 15 1 -0.32 -0.02 -0.16 0.00 0.00 0.00 0.44 0.03 0.24 16 1 -0.31 0.00 -0.11 -0.01 0.00 0.00 -0.47 -0.03 -0.13 10 11 12 A A A Frequencies -- 662.3133 773.7730 846.2095 Red. masses -- 1.1277 1.2437 1.0446 Frc consts -- 0.2915 0.4387 0.4407 IR Inten -- 25.1758 0.0031 12.5768 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 2 1 -0.33 -0.08 -0.29 0.42 0.09 0.35 0.00 0.00 0.00 3 1 0.30 0.12 0.19 -0.35 -0.11 -0.21 -0.01 0.00 -0.01 4 6 0.05 0.00 0.03 -0.08 -0.01 -0.05 0.00 0.00 0.00 5 1 -0.28 -0.03 -0.23 0.03 -0.01 0.03 -0.03 0.00 -0.02 6 6 0.05 0.00 0.03 0.08 -0.01 0.05 0.00 0.00 0.00 7 1 -0.28 0.03 -0.23 -0.03 -0.01 -0.03 -0.03 0.00 -0.02 8 6 0.01 0.02 0.01 0.02 0.02 0.02 0.00 0.00 0.00 9 1 0.31 -0.12 0.19 0.35 -0.11 0.21 -0.01 0.00 -0.01 10 1 -0.34 0.08 -0.30 -0.42 0.09 -0.34 0.00 0.00 0.00 11 6 -0.03 0.00 -0.01 0.02 0.00 0.01 0.02 0.00 -0.04 12 1 0.06 -0.02 0.00 0.05 0.02 0.03 -0.03 0.42 0.26 13 1 -0.10 0.01 -0.06 0.03 -0.01 0.02 -0.16 -0.42 0.21 14 6 -0.03 0.00 -0.01 -0.02 0.00 -0.01 0.02 0.00 -0.04 15 1 -0.10 -0.01 -0.06 -0.03 -0.01 -0.02 -0.16 0.42 0.21 16 1 0.06 0.02 0.00 -0.05 0.02 -0.03 -0.02 -0.42 0.26 13 14 15 A A A Frequencies -- 912.2844 941.5595 945.5793 Red. masses -- 1.3169 1.2028 1.0412 Frc consts -- 0.6457 0.6283 0.5485 IR Inten -- 2.8936 30.6384 0.3650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.02 0.03 -0.01 0.04 0.00 0.00 0.00 2 1 0.48 -0.03 -0.25 -0.15 -0.04 -0.21 0.00 0.00 -0.03 3 1 -0.14 0.35 0.11 0.24 0.12 0.17 -0.06 0.01 -0.02 4 6 0.00 -0.06 0.00 -0.05 -0.01 -0.06 0.02 0.00 0.00 5 1 -0.10 0.05 -0.01 0.43 0.08 0.36 -0.07 -0.02 -0.07 6 6 0.00 0.06 0.00 -0.06 0.01 -0.06 -0.01 0.00 0.00 7 1 -0.10 -0.05 -0.01 0.43 -0.08 0.36 0.07 -0.02 0.07 8 6 0.00 0.10 0.02 0.03 0.01 0.04 0.00 0.00 0.00 9 1 -0.14 -0.35 0.11 0.24 -0.12 0.17 0.05 0.02 0.02 10 1 0.48 0.04 -0.25 -0.15 0.04 -0.21 0.00 0.00 0.03 11 6 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.04 12 1 -0.09 0.00 -0.03 -0.01 0.02 0.00 0.45 0.01 0.14 13 1 -0.08 0.01 -0.04 -0.03 -0.02 -0.01 -0.46 -0.01 -0.23 14 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 15 1 -0.07 -0.01 -0.04 -0.03 0.02 -0.01 0.46 -0.01 0.23 16 1 -0.09 0.00 -0.03 -0.01 -0.02 0.00 -0.45 0.01 -0.14 16 17 18 A A A Frequencies -- 981.1377 1001.9393 1043.6651 Red. masses -- 1.4516 1.0951 1.5212 Frc consts -- 0.8233 0.6477 0.9762 IR Inten -- 0.2290 5.1400 10.8923 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 -0.02 0.04 -0.02 0.03 -0.10 0.05 2 1 -0.20 -0.02 -0.07 0.22 0.08 0.28 0.17 -0.09 -0.43 3 1 0.16 -0.01 0.07 0.39 -0.01 0.14 -0.35 0.27 0.00 4 6 -0.11 -0.02 -0.08 0.02 -0.01 0.01 0.01 0.06 -0.07 5 1 0.49 0.03 0.39 0.03 -0.05 -0.01 0.00 0.22 0.03 6 6 0.11 -0.02 0.08 0.02 0.01 0.01 -0.01 0.06 0.07 7 1 -0.49 0.02 -0.39 0.03 0.06 -0.01 -0.01 0.22 -0.03 8 6 -0.03 0.02 -0.03 -0.02 -0.04 -0.02 -0.03 -0.10 -0.05 9 1 -0.16 -0.01 -0.07 0.39 0.02 0.14 0.35 0.27 0.00 10 1 0.20 -0.02 0.07 0.22 -0.08 0.28 -0.17 -0.09 0.43 11 6 -0.01 0.00 0.01 -0.01 0.03 -0.01 -0.01 0.00 -0.01 12 1 0.10 -0.01 0.02 -0.29 -0.01 -0.09 0.03 0.02 0.02 13 1 -0.07 0.01 -0.04 -0.28 -0.02 -0.14 0.08 0.01 0.04 14 6 0.01 0.00 -0.01 -0.01 -0.03 -0.01 0.01 0.00 0.01 15 1 0.06 0.01 0.04 -0.29 0.02 -0.14 -0.08 0.01 -0.04 16 1 -0.10 -0.01 -0.02 -0.29 0.00 -0.09 -0.03 0.02 -0.02 19 20 21 A A A Frequencies -- 1049.0986 1090.4067 1098.0033 Red. masses -- 1.1841 1.3302 1.2048 Frc consts -- 0.7678 0.9318 0.8558 IR Inten -- 6.5546 3.2905 180.8719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 0.06 0.03 0.04 -0.06 -0.02 -0.05 2 1 0.31 0.03 0.05 -0.31 -0.03 -0.09 0.22 0.03 0.13 3 1 0.24 0.16 0.17 -0.34 -0.14 -0.20 0.31 0.04 0.13 4 6 0.01 0.02 -0.02 -0.01 -0.02 0.00 0.00 -0.02 0.02 5 1 0.06 0.05 0.05 -0.03 -0.08 -0.05 0.03 -0.05 0.02 6 6 -0.01 0.02 0.02 0.01 -0.01 0.00 0.00 0.02 0.02 7 1 -0.06 0.05 -0.05 0.03 -0.07 0.05 0.03 0.06 0.01 8 6 0.03 -0.03 0.01 -0.07 0.03 -0.04 -0.05 0.02 -0.04 9 1 -0.24 0.16 -0.17 0.35 -0.14 0.20 0.30 -0.03 0.13 10 1 -0.31 0.02 -0.05 0.32 -0.03 0.10 0.21 -0.03 0.13 11 6 0.07 0.00 0.03 0.08 0.01 0.02 -0.05 -0.01 -0.02 12 1 -0.35 -0.07 -0.12 -0.33 0.01 -0.08 0.40 0.05 0.12 13 1 -0.32 -0.02 -0.17 -0.22 -0.06 -0.10 0.34 0.04 0.17 14 6 -0.07 0.00 -0.03 -0.09 0.01 -0.02 -0.05 0.01 -0.02 15 1 0.32 -0.02 0.17 0.23 -0.06 0.10 0.33 -0.04 0.16 16 1 0.35 -0.07 0.12 0.35 0.01 0.08 0.39 -0.04 0.12 22 23 24 A A A Frequencies -- 1132.2375 1164.1190 1254.9298 Red. masses -- 1.5321 1.4031 1.1425 Frc consts -- 1.1572 1.1203 1.0601 IR Inten -- 0.3474 3.4016 0.7731 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 0.03 0.02 0.04 0.01 -0.05 2 1 -0.02 0.00 -0.02 0.00 0.06 0.12 0.03 0.00 -0.07 3 1 -0.06 -0.03 -0.04 -0.02 0.22 0.09 0.11 -0.20 -0.10 4 6 0.00 0.00 0.00 0.06 0.10 -0.05 -0.01 -0.04 0.02 5 1 -0.02 0.00 -0.01 -0.17 0.60 0.12 -0.24 0.57 0.22 6 6 0.00 0.00 0.00 0.06 -0.10 -0.05 0.01 -0.04 -0.02 7 1 0.02 0.00 0.01 -0.16 -0.61 0.12 0.24 0.57 -0.21 8 6 -0.01 0.00 0.00 -0.04 -0.03 0.02 -0.04 0.01 0.05 9 1 0.06 -0.03 0.04 -0.01 -0.22 0.09 -0.11 -0.20 0.10 10 1 0.02 0.00 0.02 0.00 -0.06 0.12 -0.03 -0.01 0.07 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.01 -0.44 -0.18 0.02 0.00 0.00 -0.01 0.01 0.00 13 1 0.13 0.45 -0.14 0.03 0.00 0.02 -0.03 0.00 -0.02 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.14 0.45 0.14 0.03 0.00 0.01 0.03 0.00 0.02 16 1 0.01 -0.44 0.18 0.02 0.00 0.00 0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.3762 1316.5531 1328.8248 Red. masses -- 1.2171 1.0205 1.1102 Frc consts -- 1.2088 1.0422 1.1550 IR Inten -- 2.5263 0.1002 4.5423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 0.00 0.00 0.01 0.02 -0.01 -0.02 2 1 -0.13 0.00 0.25 -0.03 0.00 0.01 -0.15 -0.01 0.23 3 1 -0.15 0.41 0.14 -0.02 0.04 0.01 -0.08 0.24 0.05 4 6 0.03 0.07 -0.04 0.00 0.01 -0.01 0.01 -0.02 -0.02 5 1 0.20 -0.36 -0.18 0.02 -0.03 -0.02 -0.03 0.10 0.03 6 6 0.03 -0.07 -0.04 0.00 -0.01 -0.01 -0.01 -0.02 0.02 7 1 0.20 0.36 -0.18 0.02 0.04 -0.02 0.03 0.10 -0.03 8 6 -0.03 0.02 0.03 0.00 0.00 0.01 -0.02 -0.01 0.02 9 1 -0.15 -0.41 0.14 -0.02 -0.04 0.01 0.08 0.24 -0.05 10 1 -0.13 0.00 0.25 -0.03 0.00 0.01 0.15 -0.01 -0.23 11 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.06 0.00 12 1 0.01 -0.06 -0.03 -0.11 0.43 0.23 0.11 -0.34 -0.23 13 1 0.00 -0.05 0.03 0.09 0.43 -0.24 -0.07 -0.32 0.23 14 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 15 1 0.00 0.05 0.03 0.09 -0.42 -0.24 0.08 -0.32 -0.23 16 1 0.01 0.06 -0.03 -0.10 -0.43 0.23 -0.10 -0.34 0.23 28 29 30 A A A Frequencies -- 1330.7436 1368.9255 1567.1031 Red. masses -- 1.0975 1.7673 6.4585 Frc consts -- 1.1451 1.9512 9.3449 IR Inten -- 25.3554 20.7419 0.7320 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 -0.07 0.02 0.07 -0.07 0.14 0.15 2 1 -0.23 -0.01 0.34 0.32 0.04 -0.43 -0.09 0.10 -0.05 3 1 -0.11 0.37 0.08 0.10 -0.32 -0.01 -0.20 -0.13 -0.02 4 6 0.02 -0.02 -0.02 0.02 0.15 -0.03 0.13 -0.19 -0.12 5 1 -0.04 0.13 0.04 0.12 -0.18 -0.13 0.03 -0.04 -0.12 6 6 -0.02 -0.02 0.02 0.03 -0.15 -0.03 0.12 0.19 -0.12 7 1 0.03 0.13 -0.04 0.12 0.18 -0.13 0.03 0.04 -0.12 8 6 -0.02 -0.02 0.03 -0.07 -0.02 0.07 -0.07 -0.14 0.15 9 1 0.11 0.37 -0.08 0.09 0.32 -0.01 -0.21 0.13 -0.03 10 1 0.23 -0.01 -0.34 0.32 -0.04 -0.43 -0.09 -0.10 -0.05 11 6 0.00 -0.04 0.00 0.00 0.00 0.00 -0.06 0.36 -0.02 12 1 -0.07 0.22 0.14 0.00 -0.01 -0.01 0.23 0.02 -0.14 13 1 0.06 0.22 -0.15 -0.01 -0.02 0.01 0.08 0.03 0.27 14 6 0.00 -0.04 0.00 0.00 0.00 0.00 -0.06 -0.36 -0.02 15 1 -0.06 0.22 0.15 -0.01 0.02 0.01 0.08 -0.03 0.27 16 1 0.07 0.22 -0.15 0.00 0.01 -0.01 0.23 -0.02 -0.14 31 32 33 A A A Frequencies -- 1671.6152 1688.9521 2705.9425 Red. masses -- 8.6666 7.7503 1.0856 Frc consts -- 14.2683 13.0258 4.6834 IR Inten -- 2.0688 0.0795 0.6930 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.15 -0.16 0.21 -0.19 -0.22 0.00 0.01 -0.01 2 1 0.01 -0.12 0.00 -0.01 -0.18 0.07 0.01 -0.07 0.00 3 1 0.09 0.12 -0.06 0.10 0.15 -0.12 -0.05 -0.04 0.11 4 6 -0.16 0.27 0.15 -0.25 0.22 0.25 0.00 0.00 0.00 5 1 -0.06 0.02 0.12 0.04 -0.33 0.03 0.02 0.02 -0.03 6 6 -0.15 -0.27 0.15 0.25 0.22 -0.25 0.00 0.00 0.00 7 1 -0.06 -0.03 0.12 -0.03 -0.33 -0.03 -0.02 0.02 0.02 8 6 0.15 0.15 -0.16 -0.21 -0.20 0.22 0.00 0.01 0.01 9 1 0.09 -0.12 -0.06 -0.10 0.15 0.12 0.05 -0.04 -0.11 10 1 0.01 0.12 0.00 0.01 -0.18 -0.07 -0.01 -0.07 0.00 11 6 0.00 0.40 0.00 0.01 0.00 0.00 -0.02 0.00 0.05 12 1 0.09 0.03 -0.19 0.00 -0.01 -0.01 0.09 0.27 -0.38 13 1 -0.09 0.03 0.19 -0.03 -0.01 -0.01 0.21 -0.29 -0.35 14 6 0.01 -0.40 0.00 -0.01 0.01 0.00 0.02 0.00 -0.05 15 1 -0.09 -0.03 0.19 0.03 -0.01 0.01 -0.21 -0.29 0.35 16 1 0.09 -0.03 -0.19 0.00 -0.01 0.01 -0.09 0.27 0.38 34 35 36 A A A Frequencies -- 2710.0614 2712.4214 2738.3379 Red. masses -- 1.0887 1.0877 1.1064 Frc consts -- 4.7111 4.7151 4.8883 IR Inten -- 20.0327 16.1922 82.1482 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 2 1 0.06 -0.37 0.01 0.06 -0.37 0.01 0.01 -0.05 0.00 3 1 -0.22 -0.17 0.50 -0.20 -0.16 0.46 -0.01 0.00 0.02 4 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 5 1 0.10 0.09 -0.13 0.11 0.10 -0.15 0.02 0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.09 -0.08 -0.12 -0.12 0.10 0.15 0.02 -0.02 -0.02 8 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 9 1 -0.21 0.17 0.49 0.21 -0.17 -0.47 -0.01 0.00 0.02 10 1 0.05 0.36 0.01 -0.05 -0.38 -0.01 0.01 0.05 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 -0.06 12 1 0.00 0.01 -0.01 -0.02 -0.06 0.08 -0.09 -0.28 0.38 13 1 0.02 -0.03 -0.03 -0.05 0.06 0.08 -0.21 0.30 0.36 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 -0.06 15 1 0.02 0.03 -0.04 0.04 0.06 -0.07 -0.21 -0.30 0.36 16 1 0.00 -0.01 -0.02 0.02 -0.06 -0.08 -0.09 0.28 0.38 37 38 39 A A A Frequencies -- 2751.4261 2760.8058 2766.0417 Red. masses -- 1.0744 1.0771 1.0505 Frc consts -- 4.7921 4.8369 4.7356 IR Inten -- 45.1601 136.0845 46.4703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.01 -0.02 -0.02 2 1 0.02 -0.16 0.01 0.02 -0.15 0.01 -0.03 0.28 -0.03 3 1 -0.05 -0.04 0.12 -0.04 -0.02 0.09 -0.09 -0.09 0.20 4 6 0.03 0.03 -0.04 0.03 0.02 -0.04 0.01 0.00 -0.01 5 1 -0.36 -0.31 0.49 -0.34 -0.29 0.46 -0.12 -0.10 0.16 6 6 -0.03 0.03 0.03 0.03 -0.02 -0.04 0.01 0.00 -0.01 7 1 0.36 -0.29 -0.48 -0.35 0.29 0.47 -0.12 0.10 0.16 8 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.01 0.01 -0.01 9 1 0.05 -0.04 -0.12 -0.04 0.03 0.09 -0.08 0.07 0.18 10 1 -0.02 -0.16 -0.01 0.02 0.15 0.01 -0.03 -0.24 -0.02 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.01 12 1 -0.01 -0.02 0.03 0.03 0.08 -0.12 -0.09 -0.23 0.37 13 1 0.01 -0.01 -0.01 -0.07 0.09 0.12 0.16 -0.20 -0.28 14 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 15 1 -0.01 -0.01 0.01 -0.07 -0.09 0.12 0.16 0.19 -0.28 16 1 0.01 -0.02 -0.03 0.03 -0.08 -0.12 -0.09 0.22 0.35 40 41 42 A A A Frequencies -- 2767.4256 2775.5977 2777.8676 Red. masses -- 1.0531 1.0519 1.0536 Frc consts -- 4.7518 4.7746 4.7901 IR Inten -- 41.3723 34.9548 160.2471 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 0.02 -0.03 -0.02 0.01 -0.01 -0.01 2 1 -0.06 0.51 -0.04 -0.06 0.50 -0.04 -0.02 0.20 -0.02 3 1 -0.13 -0.14 0.32 -0.12 -0.13 0.29 -0.06 -0.06 0.14 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.03 -0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.01 -0.03 0.03 -0.02 -0.03 0.03 -0.02 -0.03 8 6 -0.02 -0.03 0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 9 1 0.14 -0.14 -0.33 -0.12 0.13 0.29 0.06 -0.07 -0.16 10 1 0.06 0.52 0.04 -0.05 -0.50 -0.04 0.02 0.22 0.02 11 6 0.00 0.02 0.00 0.00 -0.02 0.00 0.01 -0.04 0.00 12 1 -0.04 -0.10 0.15 0.05 0.13 -0.21 0.09 0.24 -0.38 13 1 0.07 -0.09 -0.12 -0.12 0.14 0.20 -0.19 0.23 0.33 14 6 0.00 0.02 0.00 0.00 0.02 0.00 -0.01 -0.04 0.00 15 1 -0.08 -0.11 0.15 -0.10 -0.13 0.18 0.19 0.24 -0.34 16 1 0.05 -0.12 -0.19 0.04 -0.12 -0.19 -0.10 0.25 0.39 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 415.83993 478.06472 750.48904 X 0.99957 -0.00211 -0.02933 Y 0.00211 1.00000 -0.00018 Z 0.02933 0.00012 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20829 0.18118 0.11541 Rotational constants (GHZ): 4.33999 3.77510 2.40475 1 imaginary frequencies ignored. Zero-point vibrational energy 339732.2 (Joules/Mol) 81.19796 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.22 303.53 349.33 471.12 499.50 (Kelvin) 674.28 833.44 846.98 952.92 1113.29 1217.51 1312.57 1354.69 1360.48 1411.64 1441.57 1501.60 1509.42 1568.85 1579.78 1629.04 1674.91 1805.56 1868.07 1894.22 1911.88 1914.64 1969.58 2254.71 2405.08 2430.02 3893.24 3899.17 3902.56 3939.85 3958.68 3972.18 3979.71 3981.70 3993.46 3996.73 Zero-point correction= 0.129397 (Hartree/Particle) Thermal correction to Energy= 0.136070 Thermal correction to Enthalpy= 0.137014 Thermal correction to Gibbs Free Energy= 0.099506 Sum of electronic and zero-point Energies= 0.238023 Sum of electronic and thermal Energies= 0.244695 Sum of electronic and thermal Enthalpies= 0.245639 Sum of electronic and thermal Free Energies= 0.208132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.385 25.184 78.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.503 Vibrational 83.608 19.222 13.308 Vibration 1 0.604 1.949 3.463 Vibration 2 0.643 1.824 2.035 Vibration 3 0.659 1.775 1.782 Vibration 4 0.711 1.621 1.273 Vibration 5 0.725 1.581 1.179 Vibration 6 0.826 1.320 0.741 Vibration 7 0.936 1.076 0.487 Vibration 8 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.169947D-45 -45.769687 -105.388599 Total V=0 0.560734D+14 13.748757 31.657682 Vib (Bot) 0.420524D-58 -58.376209 -134.416189 Vib (Bot) 1 0.206186D+01 0.314260 0.723611 Vib (Bot) 2 0.941109D+00 -0.026360 -0.060696 Vib (Bot) 3 0.806551D+00 -0.093368 -0.214988 Vib (Bot) 4 0.571514D+00 -0.242973 -0.559466 Vib (Bot) 5 0.532408D+00 -0.273756 -0.630346 Vib (Bot) 6 0.360324D+00 -0.443306 -1.020751 Vib (Bot) 7 0.263253D+00 -0.579627 -1.334641 Vib (Bot) 8 0.256601D+00 -0.590741 -1.360232 Vib (V=0) 0.138750D+02 1.142234 2.630092 Vib (V=0) 1 0.262162D+01 0.418570 0.963794 Vib (V=0) 2 0.156569D+01 0.194705 0.448324 Vib (V=0) 3 0.144896D+01 0.161056 0.370846 Vib (V=0) 4 0.125936D+01 0.100150 0.230604 Vib (V=0) 5 0.123038D+01 0.090040 0.207325 Vib (V=0) 6 0.111631D+01 0.047783 0.110025 Vib (V=0) 7 0.106507D+01 0.027377 0.063039 Vib (V=0) 8 0.106200D+01 0.026125 0.060154 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.138269D+06 5.140725 11.836957 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017673329 0.007008199 0.007056963 2 1 -0.000004439 -0.000035267 0.000022030 3 1 -0.000061791 -0.000022772 -0.000059571 4 6 0.000029035 0.000049149 -0.000002868 5 1 -0.000026105 -0.000025410 0.000010024 6 6 -0.000014988 -0.000015198 0.000025351 7 1 0.000001906 0.000000783 0.000002030 8 6 0.017612501 -0.006758392 0.007030385 9 1 -0.000002441 -0.000004209 -0.000003611 10 1 0.000004373 0.000003825 -0.000006203 11 6 -0.017532496 -0.006873978 -0.006923409 12 1 -0.000056556 0.000010383 -0.000082328 13 1 0.000033539 -0.000076582 -0.000047992 14 6 -0.017661946 0.006724267 -0.006986742 15 1 0.000004623 0.000009249 -0.000024269 16 1 0.000001455 0.000005953 -0.000009791 ------------------------------------------------------------------- Cartesian Forces: Max 0.017673329 RMS 0.005818699 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 --- -0.06387 0.00069 0.00570 0.00575 0.00889 Eigenvalues --- 0.01021 0.01533 0.02102 0.02438 0.03026 Eigenvalues --- 0.03084 0.03281 0.03517 0.03846 0.05341 Eigenvalues --- 0.06040 0.06446 0.06636 0.08165 0.10091 Eigenvalues --- 0.10560 0.11091 0.12830 0.13085 0.15318 Eigenvalues --- 0.15742 0.20238 0.24618 0.25349 0.27329 Eigenvalues --- 0.35266 0.44724 0.46066 0.53694 0.55629 Eigenvalues --- 0.61276 0.63393 0.64748 0.85846 1.18465 Eigenvalues --- 1.34418 1.34960 Eigenvalue 1 is -6.39D-02 should be greater than 0.000000 Eigenvector: X11 X14 X8 X1 Z11 1 0.46743 0.46735 -0.39320 -0.39287 0.17074 Z14 Z1 Z8 Y1 Y8 1 0.16994 -0.15414 -0.15338 -0.13899 0.13475 Quadratic step=6.921D-01 exceeds max=3.000D-01 adjusted using Lamda=-6.973D-02. Angle between NR and scaled steps= 13.27 degrees. Angle between quadratic step and forces= 11.52 degrees. Linear search not attempted -- first point. TrRot= -0.000521 0.000022 0.001075 0.001331 -0.000530 -0.001337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.78526 0.01767 0.00000 0.12775 0.12670 0.91196 Y1 2.69925 0.00701 0.00000 0.03894 0.03895 2.73820 Z1 0.97515 0.00706 0.00000 0.05489 0.05645 1.03160 X2 0.56239 0.00000 0.00000 -0.00988 -0.01080 0.55159 Y2 4.72416 -0.00004 0.00000 0.00554 0.00556 4.72972 Z2 0.79885 0.00002 0.00000 -0.00564 -0.00427 0.79458 X3 0.05316 -0.00006 0.00000 0.01478 0.01282 0.06597 Y3 1.95413 -0.00002 0.00000 0.00105 0.00107 1.95521 Z3 2.73947 -0.00006 0.00000 -0.00226 -0.00115 2.73832 X4 2.35988 0.00003 0.00000 0.00731 0.00709 2.36697 Y4 1.37205 0.00005 0.00000 0.02184 0.02185 1.39390 Z4 -0.55405 0.00000 0.00000 0.00825 0.01058 -0.54347 X5 3.43396 -0.00003 0.00000 -0.00067 -0.00010 3.43386 Y5 2.31267 -0.00003 0.00000 0.00192 0.00193 2.31460 Z5 -2.03936 0.00001 0.00000 -0.00743 -0.00453 -2.04389 X6 2.37507 -0.00001 0.00000 0.00731 0.00707 2.38214 Y6 -1.34805 -0.00002 0.00000 -0.02162 -0.02162 -1.36966 Z6 -0.55489 0.00003 0.00000 0.00830 0.01064 -0.54426 X7 3.45963 0.00000 0.00000 -0.00076 -0.00021 3.45942 Y7 -2.27568 0.00000 0.00000 -0.00203 -0.00202 -2.27770 Z7 -2.04055 0.00000 0.00000 -0.00731 -0.00440 -2.04495 X8 0.81515 0.01761 0.00000 0.12738 0.12630 0.94144 Y8 -2.69299 -0.00676 0.00000 -0.03730 -0.03728 -2.73027 Z8 0.97362 0.00703 0.00000 0.05473 0.05630 1.02992 X9 0.07221 0.00000 0.00000 0.01534 0.01336 0.08557 Y9 -1.95537 0.00000 0.00000 -0.00117 -0.00115 -1.95651 Z9 2.73653 0.00000 0.00000 -0.00172 -0.00061 2.73592 X10 0.61366 0.00000 0.00000 -0.00994 -0.01090 0.60275 Y10 -4.71991 0.00000 0.00000 -0.00559 -0.00557 -4.72549 Z10 0.79734 -0.00001 0.00000 -0.00597 -0.00458 0.79277 X11 -2.83709 -0.01753 0.00000 -0.13904 -0.13927 -2.97636 Y11 1.26838 -0.00687 0.00000 -0.02942 -0.02938 1.23900 Z11 -0.47921 -0.00692 0.00000 -0.05543 -0.05593 -0.53514 X12 -2.42904 -0.00006 0.00000 0.00040 0.00105 -2.42800 Y12 2.35013 0.00001 0.00000 0.00031 0.00035 2.35048 Z12 -2.16772 -0.00008 0.00000 -0.00150 -0.00171 -2.16943 X13 -3.71130 0.00003 0.00000 0.00365 0.00261 -3.70869 Y13 2.35328 -0.00008 0.00000 0.00044 0.00049 2.35377 Z13 1.01900 -0.00005 0.00000 0.00119 0.00030 1.01930 X14 -2.82481 -0.01766 0.00000 -0.13935 -0.13959 -2.96440 Y14 -1.29559 0.00672 0.00000 0.02794 0.02798 -1.26761 Z14 -0.47755 -0.00699 0.00000 -0.05533 -0.05582 -0.53337 X15 -3.68706 0.00000 0.00000 0.00345 0.00238 -3.68469 Y15 -2.38606 0.00001 0.00000 -0.00087 -0.00083 -2.38689 Z15 1.02318 -0.00002 0.00000 0.00106 0.00018 1.02336 X16 -2.40837 0.00000 0.00000 0.00090 0.00152 -2.40685 Y16 -2.37574 0.00001 0.00000 -0.00037 -0.00033 -2.37607 Z16 -2.16518 -0.00001 0.00000 -0.00124 -0.00145 -2.16663 Item Value Threshold Converged? Maximum Force 0.017673 0.000450 NO RMS Force 0.005819 0.000300 NO Maximum Displacement 0.139592 0.001800 NO RMS Displacement 0.043317 0.001200 NO Predicted change in Energy=-1.420594D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C6H10|EM2015|03-Nov-2017| 0||# freq pm6 geom=connectivity gfprint pop=full||Title Card Required| |0,1|C,0.415543,1.428381,0.516029|H,0.297603,2.49992,0.422733|H,0.0281 29,1.034083,1.449666|C,1.248796,0.726059,-0.293191|H,1.817171,1.223813 ,-1.079181|C,1.256833,-0.713355,-0.293637|H,1.830756,-1.204236,-1.0798 14|C,0.431358,-1.425069,0.515217|H,0.038214,-1.034735,1.448108|H,0.324 733,-2.497671,0.421936|C,-1.501322,0.6712,-0.253587|H,-1.285394,1.2436 36,-1.147108|H,-1.963934,1.245304,0.539234|C,-1.494826,-0.685596,-0.25 2706|H,-1.951109,-1.26265,0.541442|H,-1.274452,-1.257188,-1.145765||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.1086255|RMSD=6.298e-009|RMSF=5.8 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:45:02 2017.