Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9760. 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 22-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cyclohexene- Opt-1.chk Default route: MaxDisk=10GB --------------------------- # freq pm6 pop=full gfprint --------------------------- 1/10=4,30=1,38=1/1,3; 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 0.76677 -1.21623 -0.17642 H 1.137 -2.05698 0.43912 H 1.11993 -1.41543 -1.20718 C -0.77397 -1.21228 -0.17462 H -1.13048 -1.41305 -1.20394 H -1.14709 -2.04906 0.44449 C 0.67286 1.29932 -0.16959 H 1.27105 2.13908 -0.50558 C -0.66475 1.30329 -0.17024 H -1.25758 2.14656 -0.50691 C 1.41467 0.09007 0.3187 H 1.42311 0.10272 1.42943 H 2.47503 0.12034 0.00514 C -1.41435 0.09881 0.31786 H -1.42432 0.11271 1.4286 H -2.47404 0.13518 0.00278 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 0.766766 -1.216232 -0.176421 2 1 0 1.137000 -2.056978 0.439117 3 1 0 1.119933 -1.415429 -1.207176 4 6 0 -0.773970 -1.212276 -0.174624 5 1 0 -1.130481 -1.413050 -1.203936 6 1 0 -1.147087 -2.049055 0.444486 7 6 0 0.672862 1.299319 -0.169590 8 1 0 1.271053 2.139076 -0.505582 9 6 0 -0.664746 1.303291 -0.170243 10 1 0 -1.257578 2.146558 -0.506914 11 6 0 1.414671 0.090072 0.318696 12 1 0 1.423114 0.102723 1.429426 13 1 0 2.475028 0.120343 0.005143 14 6 0 -1.414353 0.098813 0.317857 15 1 0 -1.424319 0.112713 1.428598 16 1 0 -2.474044 0.135177 0.002785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105809 0.000000 3 H 1.107638 1.766963 0.000000 4 C 1.540742 2.177615 2.166633 0.000000 5 H 2.166580 2.873279 2.250417 1.107652 0.000000 6 H 2.177602 2.284107 2.875560 1.105764 1.766938 7 C 2.517313 3.442482 2.940462 2.898527 3.417436 8 H 3.408922 4.303173 3.626234 3.939951 4.344268 9 C 2.897803 3.861220 3.413465 2.517941 2.943457 10 H 3.938978 4.929371 4.339432 3.409700 3.629436 11 C 1.539919 2.168277 2.163721 2.594152 3.324994 12 H 2.179261 2.393090 3.057511 3.021486 3.969007 13 H 2.176593 2.592177 2.380041 3.516273 4.100349 14 C 2.594404 3.342385 3.322838 1.539994 2.163831 15 H 3.023745 3.499569 3.969350 2.179190 3.056882 16 H 3.515860 4.246830 4.096956 2.176546 2.378727 6 7 8 9 10 6 H 0.000000 7 C 3.860170 0.000000 8 H 4.928537 1.084396 0.000000 9 C 3.442204 1.337614 2.135019 0.000000 10 H 4.303549 2.134994 2.528643 1.084387 0.000000 11 C 3.339804 1.500328 2.213252 2.456612 3.471554 12 H 3.493736 2.133442 2.813204 2.891275 3.887517 13 H 4.244882 2.160629 2.405344 3.359808 4.277861 14 C 2.168133 2.456682 3.471618 1.500306 2.213162 15 H 2.391355 2.891437 3.887445 2.133242 2.812567 16 H 2.593604 3.359756 4.277827 2.160553 2.405252 11 12 13 14 15 11 C 0.000000 12 H 1.110834 0.000000 13 H 1.106159 1.770711 0.000000 14 C 2.829038 3.047428 3.901991 0.000000 15 H 3.048321 2.847451 4.151047 1.110873 0.000000 16 H 3.901787 4.150205 4.949095 1.106137 1.770698 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 0.766766 -1.216232 -0.176421 2 1 0 1.137000 -2.056978 0.439117 3 1 0 1.119933 -1.415429 -1.207176 4 6 0 -0.773970 -1.212276 -0.174624 5 1 0 -1.130481 -1.413051 -1.203936 6 1 0 -1.147087 -2.049055 0.444486 7 6 0 0.672862 1.299320 -0.169590 8 1 0 1.271053 2.139076 -0.505582 9 6 0 -0.664746 1.303291 -0.170243 10 1 0 -1.257579 2.146558 -0.506914 11 6 0 1.414671 0.090072 0.318696 12 1 0 1.423114 0.102723 1.429426 13 1 0 2.475028 0.120343 0.005143 14 6 0 -1.414353 0.098813 0.317857 15 1 0 -1.424319 0.112713 1.428598 16 1 0 -2.474044 0.135177 0.002785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6091279 4.6009517 2.5803659 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.448977911580 -2.298345168767 -0.333387261528 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.148618232486 -3.887125358552 0.829810812781 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 2.116365909129 -2.674772447400 -2.281231392507 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 -1.462590982810 -2.290869069588 -0.329991669331 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 -2.136299764222 -2.670278481643 -2.275108566453 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.167679830290 -3.872153109477 0.839956128779 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 C7 Shell 7 SP 6 bf 13 - 16 1.271524471932 2.455358024771 -0.320478372239 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 2.401941538830 4.042268551454 -0.955412198840 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 C9 Shell 9 SP 6 bf 18 - 21 -1.256188831737 2.462863089180 -0.321712835835 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 H10 Shell 10 S 6 bf 22 - 22 -2.376479071957 4.056406374347 -0.957927858959 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 2.673341602438 0.170210569238 0.602248480078 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 2.689296124630 0.194117646331 2.701224365603 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 4.677125045175 0.227415735882 0.009718501632 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 -2.672739094936 0.186728858512 0.600663037647 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 -2.691572541214 0.212996636856 2.699659483393 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 -4.675266101360 0.255446632130 0.005262451821 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 146.4663401839 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=895124. 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) = -0.178027808812E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9999 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=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.78D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 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 -- -1.07441 -0.94759 -0.94530 -0.79662 -0.75869 Alpha occ. eigenvalues -- -0.62487 -0.61610 -0.59262 -0.51333 -0.49900 Alpha occ. eigenvalues -- -0.49564 -0.47167 -0.46971 -0.42004 -0.41654 Alpha occ. eigenvalues -- -0.39560 -0.34798 Alpha virt. eigenvalues -- 0.05457 0.14762 0.15683 0.17054 0.17149 Alpha virt. eigenvalues -- 0.18698 0.20181 0.21160 0.21381 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23831 0.24065 0.24076 Alpha virt. eigenvalues -- 0.24222 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07441 -0.94759 -0.94530 -0.79662 -0.75869 1 1 C 1S 0.35639 -0.24350 -0.38393 -0.19735 -0.34950 2 1PX -0.04825 -0.14735 0.07144 0.14593 -0.18680 3 1PY 0.07689 -0.07708 0.06860 0.15943 0.06337 4 1PZ 0.02025 -0.02738 0.00578 0.09195 0.00588 5 2 H 1S 0.13561 -0.11415 -0.18874 -0.10187 -0.22124 6 3 H 1S 0.14213 -0.11433 -0.17205 -0.12812 -0.20122 7 4 C 1S 0.35631 0.24404 -0.38373 -0.19713 0.34954 8 1PX 0.04872 -0.14683 -0.07120 -0.14504 -0.18715 9 1PY 0.07662 0.07785 0.06906 0.16029 -0.06255 10 1PZ 0.02002 0.02736 0.00596 0.09189 -0.00520 11 5 H 1S 0.14204 0.11463 -0.17207 -0.12804 0.20123 12 6 H 1S 0.13565 0.11439 -0.18860 -0.10162 0.22133 13 7 C 1S 0.35191 -0.19909 0.43305 -0.20251 0.28125 14 1PX -0.07225 -0.15540 -0.13510 0.20338 0.20591 15 1PY -0.09495 0.07888 0.05086 -0.16710 0.01323 16 1PZ 0.02963 -0.02939 0.00065 0.09584 0.01275 17 8 H 1S 0.10932 -0.10033 0.18321 -0.11813 0.20155 18 9 C 1S 0.35188 0.19853 0.43339 -0.20270 -0.28093 19 1PX 0.07167 -0.15612 0.13513 -0.20432 0.20617 20 1PY -0.09533 -0.07797 0.04994 -0.16584 -0.01416 21 1PZ 0.02973 0.02936 0.00082 0.09565 -0.01254 22 10 H 1S 0.10932 0.10011 0.18339 -0.11826 -0.20137 23 11 C 1S 0.35651 -0.46423 0.01500 0.36657 0.07348 24 1PX -0.09271 -0.02189 -0.02361 0.11415 0.00815 25 1PY -0.00552 0.00872 0.18623 0.01383 0.27937 26 1PZ -0.03736 0.02476 -0.00121 0.08382 0.01328 27 12 H 1S 0.14655 -0.19394 0.00647 0.21347 0.04104 28 13 H 1S 0.12781 -0.22533 -0.00183 0.21370 0.03988 29 14 C 1S 0.35642 0.46437 0.01568 0.36636 -0.07375 30 1PX 0.09268 -0.02199 0.02473 -0.11411 0.00659 31 1PY -0.00609 -0.00886 0.18615 0.01442 -0.27953 32 1PZ -0.03720 -0.02462 -0.00135 0.08367 -0.01278 33 15 H 1S 0.14651 0.19409 0.00679 0.21338 -0.04103 34 16 H 1S 0.12780 0.22542 -0.00152 0.21355 -0.04009 6 7 8 9 10 O O O O O Eigenvalues -- -0.62487 -0.61610 -0.59262 -0.51333 -0.49900 1 1 C 1S 0.18450 -0.00213 0.00492 -0.00713 0.05831 2 1PX 0.07771 0.16827 -0.01281 -0.28593 0.00107 3 1PY -0.10928 -0.16979 -0.20925 -0.23985 -0.13741 4 1PZ -0.11353 -0.10078 0.38303 -0.16238 0.22332 5 2 H 1S 0.11678 0.08629 0.25504 -0.00625 0.20358 6 3 H 1S 0.18333 0.12026 -0.21688 0.07171 -0.10557 7 4 C 1S -0.18455 -0.00128 0.00362 -0.00742 -0.05852 8 1PX 0.07716 -0.16969 0.01315 0.28437 0.00021 9 1PY 0.10974 -0.16939 -0.20815 -0.24065 0.13749 10 1PZ 0.11014 -0.10121 0.38420 -0.16364 -0.22350 11 5 H 1S -0.18136 0.12158 -0.21794 0.07238 0.10544 12 6 H 1S -0.11780 0.08632 0.25455 -0.00764 -0.20379 13 7 C 1S 0.26382 0.02143 0.01216 0.01755 0.08304 14 1PX 0.17662 0.23162 -0.07474 0.27968 0.03276 15 1PY 0.11877 0.29431 0.19313 -0.08384 0.07553 16 1PZ -0.07946 -0.13902 0.07312 0.21906 0.04479 17 8 H 1S 0.27159 0.27234 0.06187 0.02898 0.09359 18 9 C 1S -0.26388 0.02257 0.01077 0.01700 -0.08315 19 1PX 0.17434 -0.23048 0.07674 -0.28009 0.03594 20 1PY -0.11964 0.29625 0.19179 -0.08289 -0.07487 21 1PZ 0.07864 -0.13966 0.07388 0.21869 -0.04519 22 10 H 1S -0.27078 0.27356 0.06019 0.02814 -0.09456 23 11 C 1S -0.21243 0.02395 -0.02008 -0.01658 -0.03687 24 1PX -0.12714 0.33725 0.01014 -0.03869 -0.25650 25 1PY 0.06681 0.00851 -0.06097 0.39738 0.00539 26 1PZ -0.22605 -0.05988 0.30874 0.14746 0.37365 27 12 H 1S -0.24293 -0.02413 0.20094 0.10288 0.25052 28 13 H 1S -0.13624 0.23917 -0.06295 -0.05776 -0.28446 29 14 C 1S 0.21268 0.02292 -0.01881 -0.01628 0.03707 30 1PX -0.12926 -0.33649 -0.01133 0.04011 -0.25718 31 1PY -0.06551 0.01074 -0.06030 0.39721 -0.00663 32 1PZ 0.22376 -0.06126 0.31088 0.14514 -0.37321 33 15 H 1S 0.24163 -0.02518 0.20293 0.10165 -0.24988 34 16 H 1S 0.13765 0.23847 -0.06250 -0.05664 0.28519 11 12 13 14 15 O O O O O Eigenvalues -- -0.49564 -0.47167 -0.46971 -0.42004 -0.41654 1 1 C 1S 0.07642 -0.04084 0.02857 0.00126 -0.01840 2 1PX -0.29912 0.00364 -0.10495 0.02580 0.44170 3 1PY 0.24756 -0.27609 0.20803 0.24296 0.03308 4 1PZ 0.19606 0.04846 -0.25206 0.34986 -0.02566 5 2 H 1S -0.09570 0.16235 -0.24726 0.01554 0.08142 6 3 H 1S -0.20150 -0.01622 0.14559 -0.29618 0.12204 7 4 C 1S 0.07618 0.04112 0.02840 -0.00090 -0.01845 8 1PX 0.30085 0.00604 0.10533 0.03075 -0.44122 9 1PY 0.24621 0.27743 0.20627 -0.24353 0.03227 10 1PZ 0.19488 -0.04952 -0.25119 -0.34970 -0.03044 11 5 H 1S -0.20181 0.01598 0.14435 0.29491 0.12673 12 6 H 1S -0.09545 -0.16344 -0.24626 -0.01809 0.08052 13 7 C 1S -0.02844 -0.03662 -0.06274 0.01244 0.01295 14 1PX 0.34835 0.00408 -0.09789 -0.00042 0.26333 15 1PY 0.10749 0.27883 0.28623 0.15510 0.01591 16 1PZ -0.15588 -0.08459 0.05349 -0.12775 0.08784 17 8 H 1S 0.23109 0.17459 0.07856 0.14733 0.12278 18 9 C 1S -0.02888 0.03638 -0.06258 -0.01274 0.01283 19 1PX -0.34739 0.00287 0.09940 0.00258 -0.26337 20 1PY 0.10931 -0.27763 0.28728 -0.15485 0.01480 21 1PZ -0.15638 0.08451 0.05310 0.12674 0.08946 22 10 H 1S 0.23068 -0.17421 0.07984 -0.14903 0.12036 23 11 C 1S 0.01319 -0.09715 0.00615 0.02365 -0.00266 24 1PX -0.13261 0.43213 -0.00195 -0.02493 -0.32986 25 1PY -0.06176 -0.00738 -0.17484 -0.34454 -0.03177 26 1PZ -0.11070 0.13613 0.31377 -0.17298 0.03448 27 12 H 1S -0.07700 0.05477 0.24622 -0.13170 0.02911 28 13 H 1S -0.06551 0.24196 -0.06892 0.02550 -0.27710 29 14 C 1S 0.01335 0.09733 0.00563 -0.02349 -0.00295 30 1PX 0.13079 0.43228 -0.00030 -0.02759 0.32927 31 1PY -0.06241 0.00334 -0.17541 0.34468 -0.02865 32 1PZ -0.11186 -0.13502 0.31491 0.17240 0.03645 33 15 H 1S -0.07795 -0.05432 0.24667 0.13159 0.03020 34 16 H 1S -0.06397 -0.24194 -0.06887 -0.02174 -0.27717 16 17 18 19 20 O O V V V Eigenvalues -- -0.39560 -0.34798 0.05457 0.14762 0.15683 1 1 C 1S 0.00977 0.05003 0.03815 0.11893 -0.14116 2 1PX 0.01416 0.00359 0.05075 0.10846 0.59158 3 1PY 0.24081 0.10040 0.07795 0.34662 0.07974 4 1PZ -0.27832 0.05946 0.03013 0.12225 0.02919 5 2 H 1S -0.28506 -0.01152 -0.01897 0.11512 -0.07056 6 3 H 1S 0.19603 -0.04030 -0.00766 0.07882 -0.05666 7 4 C 1S -0.00994 0.05001 -0.03811 0.11939 0.14059 8 1PX 0.01283 -0.00286 0.05024 -0.10520 0.59146 9 1PY -0.24075 0.10038 -0.07825 0.34754 -0.08413 10 1PZ 0.27833 0.05949 -0.03001 0.12160 -0.03069 11 5 H 1S -0.19517 -0.04054 0.00777 0.07938 0.05653 12 6 H 1S 0.28533 -0.01122 0.01886 0.11484 0.07030 13 7 C 1S -0.01654 0.00417 0.00471 -0.08018 0.05198 14 1PX -0.02324 -0.01095 0.00197 -0.07852 0.13503 15 1PY 0.25945 0.22773 0.25087 0.19671 -0.09417 16 1PZ -0.08390 0.59326 0.64120 -0.10663 -0.01800 17 8 H 1S 0.18521 -0.01133 -0.00535 -0.13025 -0.07470 18 9 C 1S 0.01648 0.00415 -0.00467 -0.08020 -0.05246 19 1PX -0.02450 0.01173 0.00105 0.07978 0.13593 20 1PY -0.25931 0.22780 -0.25103 0.19624 0.09408 21 1PZ 0.08373 0.59317 -0.64115 -0.10659 0.01796 22 10 H 1S -0.18540 -0.01125 0.00540 -0.13028 0.07469 23 11 C 1S -0.01469 -0.00830 -0.01452 -0.06326 -0.08362 24 1PX -0.01058 0.04315 0.01592 0.06003 0.19101 25 1PY -0.24032 -0.04448 0.01448 0.47969 0.04829 26 1PZ 0.20881 -0.18211 -0.00401 0.04530 0.08148 27 12 H 1S 0.16781 -0.18430 -0.11198 -0.00154 -0.01420 28 13 H 1S -0.07298 0.08339 0.03462 -0.01517 -0.15994 29 14 C 1S 0.01452 -0.00833 0.01448 -0.06328 0.08450 30 1PX -0.00948 -0.04333 0.01579 -0.05709 0.19188 31 1PY 0.24056 -0.04437 -0.01465 0.48001 -0.05007 32 1PZ -0.20880 -0.18224 0.00410 0.04468 -0.08230 33 15 H 1S -0.16761 -0.18442 0.11205 -0.00148 0.01498 34 16 H 1S 0.07335 0.08355 -0.03469 -0.01497 0.15992 21 22 23 24 25 V V V V V Eigenvalues -- 0.17054 0.17149 0.18698 0.20181 0.21160 1 1 C 1S -0.09748 -0.15239 0.24528 -0.02961 0.03615 2 1PX -0.05797 -0.06262 -0.24204 -0.00050 -0.10932 3 1PY -0.18512 -0.31377 0.23957 -0.16278 0.06279 4 1PZ -0.13524 -0.10269 0.15323 0.33578 -0.16290 5 2 H 1S 0.04940 -0.06249 -0.02782 -0.31361 0.15425 6 3 H 1S -0.09946 -0.00975 0.09318 0.34218 -0.14672 7 4 C 1S -0.09900 0.15163 -0.24539 -0.02889 -0.03633 8 1PX 0.05533 -0.06041 -0.24366 0.00055 -0.10908 9 1PY -0.18773 0.31330 -0.23911 -0.16095 -0.06058 10 1PZ -0.13536 0.10052 -0.15069 0.33802 0.16090 11 5 H 1S -0.09962 0.00867 -0.09169 0.34341 0.14464 12 6 H 1S 0.04887 0.06338 0.02675 -0.31470 -0.15180 13 7 C 1S -0.17079 0.15808 0.07374 -0.05233 -0.11743 14 1PX -0.12872 0.20116 0.29120 -0.03371 0.18283 15 1PY 0.31529 -0.19875 -0.14541 0.05165 0.09914 16 1PZ -0.09597 0.13956 -0.00377 -0.03625 0.03589 17 8 H 1S -0.08653 -0.05505 -0.13800 0.00789 -0.06841 18 9 C 1S -0.16949 -0.15919 -0.07400 -0.05216 0.11713 19 1PX 0.12864 0.20334 0.29224 0.03369 0.18246 20 1PY 0.31269 0.19970 0.14417 0.05102 -0.10071 21 1PZ -0.09507 -0.14006 0.00377 -0.03667 -0.03553 22 10 H 1S -0.08720 0.05435 0.13780 0.00770 0.06916 23 11 C 1S 0.24786 0.01678 -0.17339 0.05481 0.03055 24 1PX -0.31426 0.01795 0.25453 -0.20034 0.20726 25 1PY 0.08918 -0.48014 0.00010 0.04233 0.00524 26 1PZ -0.27859 0.00123 0.22563 0.12255 -0.31925 27 12 H 1S 0.12126 -0.01580 -0.11458 -0.18746 0.31348 28 13 H 1S 0.03573 -0.02085 -0.04001 0.19846 -0.32302 29 14 C 1S 0.24764 -0.01512 0.17370 0.05441 -0.03091 30 1PX 0.31421 0.02296 0.25538 0.20052 0.20704 31 1PY 0.08372 0.48057 -0.00128 0.04178 -0.00633 32 1PZ -0.27795 -0.00378 -0.22516 0.12491 0.32011 33 15 H 1S 0.12116 0.01688 0.11411 -0.18936 -0.31373 34 16 H 1S 0.03494 0.02098 0.04039 0.19958 0.32370 26 27 28 29 30 V V V V V Eigenvalues -- 0.21381 0.22908 0.23240 0.23274 0.23831 1 1 C 1S -0.08500 0.01209 -0.13177 0.06350 0.09784 2 1PX -0.02601 0.01274 -0.06037 0.00662 0.04508 3 1PY 0.12577 0.17389 0.07727 -0.14960 -0.06889 4 1PZ -0.17991 -0.21359 0.12882 0.31816 -0.00857 5 2 H 1S 0.26137 0.21159 0.07396 -0.31204 -0.09937 6 3 H 1S -0.08818 -0.18144 0.20567 0.20303 -0.07852 7 4 C 1S -0.08491 -0.01284 -0.12648 -0.07373 0.09891 8 1PX 0.02698 0.01279 0.05996 0.01132 -0.04572 9 1PY 0.12448 -0.17304 0.06526 0.15476 -0.06976 10 1PZ -0.18024 0.21441 0.15544 -0.30658 -0.00750 11 5 H 1S -0.08797 0.18229 0.22291 -0.18538 -0.07878 12 6 H 1S 0.26113 -0.21107 0.04762 0.31676 -0.10116 13 7 C 1S -0.13001 0.39289 -0.17109 0.20103 -0.24335 14 1PX -0.08710 -0.20385 -0.12258 -0.09100 -0.22302 15 1PY -0.09354 0.01027 -0.15597 0.14961 -0.10021 16 1PZ 0.01969 -0.00662 0.08383 -0.03008 0.03348 17 8 H 1S 0.22101 -0.20399 0.30543 -0.21365 0.35029 18 9 C 1S -0.13077 -0.39282 -0.15164 -0.21620 -0.24344 19 1PX 0.08593 -0.20398 0.12991 -0.08001 0.22163 20 1PY -0.09338 -0.00932 -0.14370 -0.16265 -0.10035 21 1PZ 0.01994 0.00665 0.08129 0.03727 0.03324 22 10 H 1S 0.22085 0.20414 0.28552 0.24093 0.34907 23 11 C 1S -0.06005 -0.23136 -0.20468 -0.10224 0.27154 24 1PX -0.24875 -0.01812 -0.00758 0.01936 0.14957 25 1PY 0.01161 -0.05758 0.02057 0.02242 0.12532 26 1PZ 0.23894 0.01923 -0.25914 -0.21302 0.03181 27 12 H 1S -0.21101 0.13412 0.34488 0.25733 -0.18476 28 13 H 1S 0.34643 0.18188 0.05290 -0.00724 -0.27977 29 14 C 1S -0.05962 0.23074 -0.21387 0.08427 0.27151 30 1PX 0.24769 -0.01838 0.00623 0.01991 -0.14837 31 1PY 0.01044 0.05726 0.02176 -0.01954 0.12668 32 1PZ 0.23722 -0.02068 -0.27657 0.19041 0.03108 33 15 H 1S -0.20918 -0.13245 0.36649 -0.22714 -0.18435 34 16 H 1S 0.34472 -0.18244 0.05265 0.01215 -0.27947 31 32 33 34 V V V V Eigenvalues -- 0.24065 0.24076 0.24222 0.24733 1 1 C 1S 0.10618 0.34426 0.38844 0.08244 2 1PX 0.07572 0.21013 0.03819 -0.04326 3 1PY -0.08643 -0.10840 -0.14604 -0.10592 4 1PZ -0.10493 -0.04431 -0.09364 -0.10003 5 2 H 1S -0.08683 -0.29941 -0.29671 -0.04714 6 3 H 1S -0.18698 -0.30665 -0.35109 -0.12123 7 4 C 1S -0.10381 0.34548 -0.38775 -0.08183 8 1PX 0.07501 -0.21128 0.03879 -0.04284 9 1PY 0.08529 -0.10879 0.14592 0.10607 10 1PZ 0.10428 -0.04336 0.09280 0.09970 11 5 H 1S 0.18491 -0.30757 0.35026 0.12065 12 6 H 1S 0.08458 -0.30122 0.29629 0.04656 13 7 C 1S -0.15864 -0.03345 -0.01340 0.18125 14 1PX 0.37938 -0.02297 -0.12963 -0.11709 15 1PY 0.22901 -0.04884 -0.17754 0.23152 16 1PZ -0.10175 0.00995 0.05936 -0.11391 17 8 H 1S -0.24630 0.06238 0.19741 -0.23392 18 9 C 1S 0.15805 -0.03416 0.01332 -0.18124 19 1PX 0.37844 0.02096 -0.12840 -0.11857 20 1PY -0.23157 -0.04730 0.17821 -0.23076 21 1PZ 0.10217 0.00932 -0.05954 0.11375 22 10 H 1S 0.24714 0.06080 -0.19724 0.23387 23 11 C 1S -0.05600 -0.21766 -0.07650 0.33563 24 1PX -0.25462 -0.09190 0.07610 0.11350 25 1PY 0.03827 0.10069 0.04167 0.02291 26 1PZ 0.04027 -0.02405 0.00455 0.12212 27 12 H 1S 0.00128 0.15593 0.05159 -0.29564 28 13 H 1S 0.24315 0.19853 -0.00353 -0.23985 29 14 C 1S 0.05597 -0.21763 0.07669 -0.33530 30 1PX -0.25481 0.09372 0.07565 0.11346 31 1PY -0.03593 0.10057 -0.04194 -0.02361 32 1PZ -0.04022 -0.02431 -0.00413 -0.12159 33 15 H 1S -0.00152 0.15614 -0.05193 0.29512 34 16 H 1S -0.24305 0.19938 0.00333 0.23971 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08718 2 1PX 0.01996 0.99619 3 1PY -0.03539 -0.02841 1.03189 4 1PZ -0.01247 -0.01256 -0.03491 1.12812 5 2 H 1S 0.50940 0.26608 -0.62905 0.49951 0.87780 6 3 H 1S 0.50540 0.25412 -0.12577 -0.79974 0.01494 7 4 C 1S 0.20387 -0.44185 0.03529 0.01703 -0.00773 8 1PX 0.44205 -0.74198 0.02997 0.01694 -0.00790 9 1PY 0.03306 -0.02575 0.09328 0.01104 -0.00525 10 1PZ 0.01597 -0.01492 0.01112 0.06651 -0.00925 11 5 H 1S -0.00660 0.00442 -0.00802 0.00293 0.03828 12 6 H 1S -0.00766 0.00786 -0.00519 -0.00930 -0.02390 13 7 C 1S 0.00012 0.00202 -0.00616 0.00739 0.03576 14 1PX 0.00307 0.00739 -0.01056 0.00777 0.02670 15 1PY 0.00371 0.00882 0.00680 -0.00028 -0.04326 16 1PZ 0.00259 -0.00279 -0.02784 -0.00139 0.01999 17 8 H 1S 0.02590 0.01909 0.04528 0.01619 -0.00914 18 9 C 1S -0.02030 0.01352 -0.01406 -0.00573 0.00630 19 1PX -0.00312 -0.01661 -0.01070 -0.00516 0.00185 20 1PY 0.02855 -0.00871 0.02870 0.01163 -0.00824 21 1PZ 0.02947 0.03460 0.06084 0.02086 -0.01386 22 10 H 1S 0.00835 -0.00371 0.00452 0.00276 0.00730 23 11 C 1S 0.19923 0.15755 0.38474 0.14179 -0.00896 24 1PX -0.20514 -0.05244 -0.31407 -0.11371 0.00883 25 1PY -0.36062 -0.26757 -0.51435 -0.23071 0.00102 26 1PZ -0.14472 -0.10360 -0.23142 -0.01749 0.00198 27 12 H 1S 0.00244 -0.00129 0.00141 -0.00917 -0.01778 28 13 H 1S -0.01077 0.00510 -0.01094 -0.00141 0.00840 29 14 C 1S -0.00053 0.00420 -0.00701 -0.00331 0.01903 30 1PX -0.01077 0.02262 0.00523 0.00219 0.01654 31 1PY -0.00217 -0.02058 0.00914 0.00406 -0.03132 32 1PZ -0.00859 -0.00405 -0.00310 -0.00146 -0.01249 33 15 H 1S -0.00606 -0.00568 -0.01068 -0.00310 0.00425 34 16 H 1S 0.03543 -0.05775 0.00806 0.00449 -0.00555 6 7 8 9 10 6 3 H 1S 0.87180 7 4 C 1S -0.00655 1.08719 8 1PX -0.00448 -0.02014 0.99657 9 1PY -0.00794 -0.03530 0.02858 1.03140 10 1PZ 0.00301 -0.01232 0.01256 -0.03477 1.12824 11 5 H 1S -0.02358 0.50541 -0.25658 -0.12706 -0.79875 12 6 H 1S 0.03855 0.50939 -0.26817 -0.62605 0.50218 13 7 C 1S 0.00020 -0.02027 -0.01355 -0.01403 -0.00567 14 1PX -0.00014 0.00330 -0.01638 0.01093 0.00520 15 1PY 0.00391 0.02846 0.00893 0.02862 0.01150 16 1PZ 0.01044 0.02944 -0.03416 0.06104 0.02081 17 8 H 1S 0.00308 0.00834 0.00373 0.00451 0.00273 18 9 C 1S 0.00354 0.00014 -0.00206 -0.00616 0.00736 19 1PX -0.00112 -0.00307 0.00737 0.01056 -0.00777 20 1PY -0.00623 0.00375 -0.00884 0.00686 -0.00024 21 1PZ -0.00639 0.00259 0.00266 -0.02780 -0.00140 22 10 H 1S 0.00264 0.02593 -0.01882 0.04548 0.01610 23 11 C 1S 0.00070 -0.00054 -0.00426 -0.00695 -0.00338 24 1PX -0.00157 0.01077 0.02272 -0.00531 -0.00221 25 1PY 0.00515 -0.00222 0.02048 0.00901 0.00412 26 1PZ 0.00736 -0.00864 0.00403 -0.00308 -0.00141 27 12 H 1S 0.05910 -0.00617 0.00540 -0.01069 -0.00305 28 13 H 1S -0.01526 0.03547 0.05789 0.00776 0.00434 29 14 C 1S 0.01969 0.19922 -0.15527 0.38602 0.14091 30 1PX 0.01576 0.20314 -0.04914 0.31180 0.11166 31 1PY -0.03118 -0.36201 0.26495 -0.51863 -0.23016 32 1PZ -0.00794 -0.14406 0.10171 -0.23109 -0.01660 33 15 H 1S 0.00220 0.00240 0.00124 0.00137 -0.00915 34 16 H 1S -0.00586 -0.01076 -0.00516 -0.01093 -0.00135 11 12 13 14 15 11 5 H 1S 0.87184 12 6 H 1S 0.01494 0.87779 13 7 C 1S 0.00355 0.00626 1.11047 14 1PX 0.00109 -0.00189 0.04369 1.00410 15 1PY -0.00625 -0.00817 0.04565 0.03275 1.02278 16 1PZ -0.00643 -0.01378 -0.01433 -0.01152 -0.00455 17 8 H 1S 0.00267 0.00728 0.57466 0.43925 0.61742 18 9 C 1S 0.00032 0.03571 0.32317 -0.50977 -0.00661 19 1PX 0.00005 -0.02695 0.50971 -0.60681 0.00591 20 1PY 0.00378 -0.04305 -0.00963 -0.00111 0.24332 21 1PZ 0.01060 0.01990 0.00533 0.00297 0.28797 22 10 H 1S 0.00303 -0.00913 -0.01880 0.02017 0.00324 23 11 C 1S 0.01987 0.01885 0.22990 0.20208 -0.35885 24 1PX -0.01607 -0.01657 -0.24729 -0.11492 0.32107 25 1PY -0.03133 -0.03095 0.37864 0.31456 -0.41468 26 1PZ -0.00806 -0.01246 -0.16565 -0.13403 0.24983 27 12 H 1S 0.00224 0.00429 0.00336 -0.00171 0.01643 28 13 H 1S -0.00592 -0.00551 -0.00724 0.00196 0.00106 29 14 C 1S 0.00066 -0.00895 -0.00181 0.00742 0.00459 30 1PX 0.00157 -0.00885 -0.01015 0.01834 -0.01268 31 1PY 0.00513 0.00106 -0.00051 0.02198 0.00500 32 1PZ 0.00737 0.00195 -0.00516 -0.00485 -0.02456 33 15 H 1S 0.05901 -0.01787 0.00115 -0.00501 -0.03777 34 16 H 1S -0.01535 0.00856 0.03709 -0.04658 0.01267 16 17 18 19 20 16 1PZ 1.01884 17 8 H 1S -0.24743 0.86556 18 9 C 1S 0.00479 -0.01880 1.11046 19 1PX -0.00264 -0.02014 -0.04338 1.00369 20 1PY 0.28812 0.00337 0.04590 -0.03265 1.02318 21 1PZ 0.86018 -0.00428 -0.01441 0.01148 -0.00462 22 10 H 1S -0.00426 -0.01337 0.57466 -0.43531 0.62002 23 11 C 1S 0.13325 -0.01887 -0.00182 -0.00738 0.00464 24 1PX -0.12474 0.01347 0.01015 0.01827 0.01264 25 1PY 0.23365 -0.02387 -0.00056 -0.02204 0.00505 26 1PZ 0.05272 0.01790 -0.00514 0.00475 -0.02456 27 12 H 1S 0.03728 0.02897 0.00114 0.00485 -0.03780 28 13 H 1S -0.01394 -0.01610 0.03708 0.04664 0.01238 29 14 C 1S -0.01142 0.04484 0.22992 -0.20436 -0.35763 30 1PX -0.00678 0.04419 0.24981 -0.11906 -0.32318 31 1PY -0.01791 0.06656 0.37698 -0.31642 -0.41053 32 1PZ -0.05539 -0.02624 -0.16567 0.13557 0.24904 33 15 H 1S -0.10157 0.00242 0.00337 0.00176 0.01643 34 16 H 1S 0.03484 -0.01149 -0.00723 -0.00195 0.00105 21 22 23 24 25 21 1PZ 1.01882 22 10 H 1S -0.24789 0.86557 23 11 C 1S -0.01141 0.04484 1.08170 24 1PX 0.00674 -0.04374 0.04105 1.07149 25 1PY -0.01796 0.06685 -0.00503 0.00363 0.98621 26 1PZ -0.05534 -0.02623 0.02508 -0.04295 -0.00273 27 12 H 1S -0.10149 0.00243 0.50148 -0.02179 0.00058 28 13 H 1S 0.03482 -0.01149 0.51144 0.79781 0.02306 29 14 C 1S 0.13316 -0.01889 -0.02937 0.02116 0.00257 30 1PX 0.12610 -0.01365 -0.02116 0.01069 -0.00011 31 1PY 0.23266 -0.02375 0.00272 -0.00027 -0.05051 32 1PZ 0.05280 0.01790 0.01225 -0.01695 -0.00193 33 15 H 1S 0.03734 0.02891 0.00349 -0.00801 0.00102 34 16 H 1S -0.01396 -0.01609 0.01014 -0.00499 -0.00095 26 27 28 29 30 26 1PZ 1.11538 27 12 H 1S 0.84190 0.85915 28 13 H 1S -0.27099 0.01887 0.87131 29 14 C 1S 0.01227 0.00348 0.01015 1.08170 30 1PX 0.01697 0.00802 0.00500 -0.04109 1.07137 31 1PY -0.00210 0.00099 -0.00099 -0.00477 -0.00410 32 1PZ -0.01504 0.00668 -0.00292 0.02499 0.04286 33 15 H 1S 0.00664 0.02292 -0.00152 0.50144 0.02057 34 16 H 1S -0.00292 -0.00154 0.00441 0.51143 -0.79728 31 32 33 34 31 1PY 0.98623 32 1PZ -0.00287 1.11550 33 15 H 1S 0.00133 0.84196 0.85916 34 16 H 1S 0.02760 -0.27214 0.01887 0.87130 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08718 2 1PX 0.00000 0.99619 3 1PY 0.00000 0.00000 1.03189 4 1PZ 0.00000 0.00000 0.00000 1.12812 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87780 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 0.87180 7 4 C 1S 0.00000 1.08719 8 1PX 0.00000 0.00000 0.99657 9 1PY 0.00000 0.00000 0.00000 1.03140 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.12824 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 0.87184 12 6 H 1S 0.00000 0.87779 13 7 C 1S 0.00000 0.00000 1.11047 14 1PX 0.00000 0.00000 0.00000 1.00410 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02278 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 1PZ 1.01884 17 8 H 1S 0.00000 0.86556 18 9 C 1S 0.00000 0.00000 1.11046 19 1PX 0.00000 0.00000 0.00000 1.00369 20 1PY 0.00000 0.00000 0.00000 0.00000 1.02318 21 1PZ 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 1PZ 1.01882 22 10 H 1S 0.00000 0.86557 23 11 C 1S 0.00000 0.00000 1.08170 24 1PX 0.00000 0.00000 0.00000 1.07149 25 1PY 0.00000 0.00000 0.00000 0.00000 0.98621 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 1.11538 27 12 H 1S 0.00000 0.85915 28 13 H 1S 0.00000 0.00000 0.87131 29 14 C 1S 0.00000 0.00000 0.00000 1.08170 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07137 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 0.98623 32 1PZ 0.00000 1.11550 33 15 H 1S 0.00000 0.00000 0.85916 34 16 H 1S 0.00000 0.00000 0.00000 0.87130 Gross orbital populations: 1 1 1 C 1S 1.08718 2 1PX 0.99619 3 1PY 1.03189 4 1PZ 1.12812 5 2 H 1S 0.87780 6 3 H 1S 0.87180 7 4 C 1S 1.08719 8 1PX 0.99657 9 1PY 1.03140 10 1PZ 1.12824 11 5 H 1S 0.87184 12 6 H 1S 0.87779 13 7 C 1S 1.11047 14 1PX 1.00410 15 1PY 1.02278 16 1PZ 1.01884 17 8 H 1S 0.86556 18 9 C 1S 1.11046 19 1PX 1.00369 20 1PY 1.02318 21 1PZ 1.01882 22 10 H 1S 0.86557 23 11 C 1S 1.08170 24 1PX 1.07149 25 1PY 0.98621 26 1PZ 1.11538 27 12 H 1S 0.85915 28 13 H 1S 0.87131 29 14 C 1S 1.08170 30 1PX 1.07137 31 1PY 0.98623 32 1PZ 1.11550 33 15 H 1S 0.85916 34 16 H 1S 0.87130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243384 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871804 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243402 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871845 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877793 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156200 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865561 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156153 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865567 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.254780 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859147 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.871306 0.000000 0.000000 0.000000 14 C 0.000000 4.254794 0.000000 0.000000 15 H 0.000000 0.000000 0.859163 0.000000 16 H 0.000000 0.000000 0.000000 0.871303 Mulliken charges: 1 1 C -0.243384 2 H 0.122204 3 H 0.128196 4 C -0.243402 5 H 0.128155 6 H 0.122207 7 C -0.156200 8 H 0.134439 9 C -0.156153 10 H 0.134433 11 C -0.254780 12 H 0.140853 13 H 0.128694 14 C -0.254794 15 H 0.140837 16 H 0.128697 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007016 4 C 0.006960 7 C -0.021762 9 C -0.021720 11 C 0.014766 14 C 0.014740 APT charges: 1 1 C -0.218675 2 H 0.111884 3 H 0.116733 4 C -0.218683 5 H 0.116729 6 H 0.111851 7 C -0.143407 8 H 0.146469 9 C -0.143285 10 H 0.146458 11 C -0.271671 12 H 0.129669 13 H 0.128996 14 C -0.271749 15 H 0.129651 16 H 0.129001 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009942 4 C 0.009898 7 C 0.003062 9 C 0.003173 11 C -0.013005 14 C -0.013097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= -0.4673 Z= 0.2184 Tot= 0.5158 N-N= 1.464663401839D+02 E-N=-2.510003923353D+02 KE=-2.116438453513D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074406 -1.101748 2 O -0.947592 -0.976022 3 O -0.945304 -0.963976 4 O -0.796621 -0.808124 5 O -0.758692 -0.774660 6 O -0.624869 -0.660268 7 O -0.616101 -0.612695 8 O -0.592618 -0.598284 9 O -0.513330 -0.470868 10 O -0.499004 -0.526543 11 O -0.495643 -0.489364 12 O -0.471673 -0.475175 13 O -0.469714 -0.482284 14 O -0.420041 -0.429008 15 O -0.416540 -0.418332 16 O -0.395600 -0.424617 17 O -0.347983 -0.370225 18 V 0.054565 -0.251919 19 V 0.147622 -0.186532 20 V 0.156826 -0.184002 21 V 0.170540 -0.193606 22 V 0.171492 -0.167377 23 V 0.186978 -0.185639 24 V 0.201811 -0.242800 25 V 0.211600 -0.222592 26 V 0.213806 -0.234905 27 V 0.229081 -0.222830 28 V 0.232400 -0.227637 29 V 0.232735 -0.215921 30 V 0.238307 -0.227144 31 V 0.240653 -0.174951 32 V 0.240758 -0.235223 33 V 0.242215 -0.233342 34 V 0.247332 -0.211131 Total kinetic energy from orbitals=-2.116438453513D+01 Exact polarizability: 57.674 -0.057 38.401 0.003 -2.596 29.442 Approx polarizability: 41.071 -0.046 25.545 0.003 -2.188 20.649 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 --- -42.6153 -1.8717 -0.1972 -0.0043 0.3318 2.9362 Low frequencies --- 3.1889 170.4207 367.0440 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.7401325 2.1075071 5.5061004 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 -- -42.6152 170.4207 367.0440 Red. masses -- 1.6153 1.7789 1.9827 Frc consts -- 0.0017 0.0304 0.1574 IR Inten -- 0.2869 0.0049 1.1687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.14 0.00 -0.03 0.06 -0.05 0.02 0.00 2 1 -0.17 0.08 0.41 -0.02 0.04 0.17 -0.05 0.03 0.01 3 1 0.16 -0.33 0.25 -0.02 -0.19 0.08 -0.07 0.00 0.00 4 6 0.00 0.05 -0.14 0.00 -0.03 0.06 -0.05 -0.02 0.00 5 1 0.16 0.33 -0.25 0.02 -0.18 0.08 -0.07 0.00 0.00 6 1 -0.17 -0.08 -0.41 0.02 0.04 0.17 -0.05 -0.03 -0.01 7 6 -0.02 0.00 -0.04 0.00 0.03 0.08 0.00 0.07 0.19 8 1 -0.04 0.00 -0.08 -0.03 0.11 0.23 -0.01 0.18 0.45 9 6 -0.02 0.00 0.04 0.00 0.03 0.08 0.00 -0.07 -0.19 10 1 -0.05 0.00 0.08 0.03 0.11 0.23 -0.01 -0.18 -0.45 11 6 0.02 0.02 -0.06 0.08 0.00 -0.13 0.04 0.01 -0.03 12 1 0.15 0.11 -0.06 0.38 0.01 -0.13 0.33 -0.09 -0.04 13 1 -0.01 0.00 -0.17 0.00 0.00 -0.41 -0.04 0.01 -0.31 14 6 0.02 -0.02 0.06 -0.08 0.00 -0.13 0.04 -0.01 0.03 15 1 0.15 -0.11 0.06 -0.38 0.01 -0.13 0.33 0.08 0.04 16 1 -0.01 0.00 0.18 0.00 0.00 -0.41 -0.04 -0.01 0.31 4 5 6 A A A Frequencies -- 451.7708 507.7881 680.7724 Red. masses -- 2.9873 4.6309 1.8414 Frc consts -- 0.3592 0.7035 0.5028 IR Inten -- 8.3979 0.1216 4.1991 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.00 0.20 -0.19 -0.06 -0.02 0.05 0.06 2 1 -0.02 0.01 -0.17 0.12 -0.22 -0.06 0.00 -0.07 -0.14 3 1 -0.07 0.29 -0.07 0.18 -0.27 -0.05 -0.03 0.30 -0.01 4 6 -0.02 0.14 -0.01 0.20 0.19 0.06 -0.02 -0.05 -0.06 5 1 0.07 0.28 -0.07 0.18 0.27 0.05 -0.03 -0.30 0.01 6 1 0.02 0.01 -0.17 0.12 0.22 0.06 0.00 0.07 0.14 7 6 0.00 -0.16 -0.01 -0.18 -0.14 0.10 -0.07 -0.12 -0.01 8 1 -0.09 -0.18 -0.26 -0.06 -0.16 0.20 -0.01 -0.22 -0.20 9 6 0.00 -0.16 -0.01 -0.18 0.14 -0.10 -0.07 0.12 0.01 10 1 0.09 -0.18 -0.26 -0.06 0.16 -0.20 -0.01 0.22 0.20 11 6 0.20 0.01 0.06 -0.03 -0.15 -0.03 0.06 -0.01 0.09 12 1 0.38 0.01 0.05 -0.01 -0.27 -0.03 0.43 0.07 0.06 13 1 0.15 0.02 -0.10 -0.05 0.12 -0.05 -0.02 0.00 -0.25 14 6 -0.20 0.01 0.06 -0.03 0.15 0.03 0.06 0.01 -0.09 15 1 -0.38 0.02 0.05 -0.01 0.27 0.03 0.43 -0.07 -0.06 16 1 -0.15 0.02 -0.10 -0.05 -0.11 0.05 -0.02 0.00 0.25 7 8 9 A A A Frequencies -- 746.7690 777.0889 910.8225 Red. masses -- 1.2394 1.2224 1.9673 Frc consts -- 0.4072 0.4349 0.9616 IR Inten -- 45.2814 43.6705 1.2619 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.06 0.01 0.02 0.04 0.08 -0.10 0.03 2 1 -0.23 0.19 0.33 0.07 -0.04 -0.10 0.27 -0.09 -0.13 3 1 0.22 -0.34 0.11 -0.10 0.13 -0.04 -0.15 0.01 -0.07 4 6 -0.02 0.04 -0.06 -0.01 0.02 0.04 -0.08 -0.10 0.02 5 1 -0.22 -0.34 0.11 0.10 0.13 -0.04 0.15 0.00 -0.07 6 1 0.23 0.19 0.33 -0.07 -0.04 -0.10 -0.27 -0.09 -0.12 7 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 0.01 0.06 0.05 8 1 -0.04 0.02 0.06 -0.02 0.22 0.56 -0.08 -0.01 -0.29 9 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 -0.01 0.06 0.05 10 1 0.04 0.02 0.06 0.02 0.22 0.56 0.08 -0.01 -0.29 11 6 0.05 0.01 -0.01 0.04 -0.01 -0.02 0.12 0.04 -0.06 12 1 -0.19 -0.07 0.00 -0.16 0.13 -0.01 -0.26 -0.05 -0.03 13 1 0.11 0.05 0.24 0.09 -0.04 0.18 0.20 0.15 0.33 14 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.02 -0.12 0.04 -0.06 15 1 0.19 -0.07 0.00 0.16 0.12 -0.01 0.26 -0.05 -0.03 16 1 -0.11 0.05 0.24 -0.09 -0.04 0.18 -0.20 0.15 0.33 10 11 12 A A A Frequencies -- 913.0939 939.4662 987.5246 Red. masses -- 2.0298 1.4087 2.3329 Frc consts -- 0.9971 0.7326 1.3404 IR Inten -- 0.4986 0.1186 8.2459 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.07 -0.01 0.01 0.04 -0.12 0.12 0.07 2 1 0.10 -0.28 -0.26 -0.01 -0.05 -0.06 0.01 0.10 0.00 3 1 0.06 0.25 -0.02 -0.03 0.13 0.00 -0.37 0.03 -0.04 4 6 0.05 0.10 -0.07 -0.01 -0.01 -0.04 0.12 0.12 0.07 5 1 0.06 -0.24 0.02 -0.03 -0.13 0.01 0.37 0.03 -0.04 6 1 0.10 0.28 0.26 -0.01 0.05 0.06 -0.02 0.11 0.01 7 6 0.06 0.09 -0.06 -0.03 -0.07 -0.09 0.01 -0.02 0.07 8 1 0.04 0.12 0.04 -0.02 0.21 0.60 0.01 -0.13 -0.21 9 6 0.06 -0.09 0.06 -0.03 0.07 0.09 -0.01 -0.02 0.07 10 1 0.04 -0.12 -0.04 -0.02 -0.20 -0.60 -0.01 -0.14 -0.21 11 6 -0.12 -0.01 0.03 0.04 -0.01 -0.02 -0.03 -0.07 -0.12 12 1 0.18 0.19 0.00 -0.08 0.18 -0.01 -0.31 -0.11 -0.08 13 1 -0.19 -0.10 -0.31 0.07 -0.06 0.10 0.04 -0.29 0.15 14 6 -0.12 0.01 -0.02 0.04 0.01 0.02 0.04 -0.07 -0.12 15 1 0.18 -0.19 0.00 -0.09 -0.18 0.01 0.31 -0.11 -0.08 16 1 -0.19 0.10 0.31 0.07 0.06 -0.10 -0.04 -0.29 0.15 13 14 15 A A A Frequencies -- 989.5483 1048.9378 1075.2972 Red. masses -- 1.9425 1.9619 2.1210 Frc consts -- 1.1207 1.2718 1.4450 IR Inten -- 17.0466 2.9808 1.2704 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 -0.03 -0.04 -0.01 -0.01 0.01 0.04 0.12 2 1 0.21 0.32 0.19 -0.31 -0.18 -0.05 0.23 -0.02 -0.10 3 1 0.14 -0.08 0.04 0.10 0.00 0.03 -0.04 0.30 0.01 4 6 0.04 -0.11 0.04 0.04 -0.02 -0.01 0.01 -0.04 -0.12 5 1 0.14 0.08 -0.04 -0.09 0.00 0.03 -0.04 -0.30 -0.01 6 1 0.21 -0.32 -0.19 0.31 -0.18 -0.05 0.23 0.02 0.10 7 6 0.05 -0.08 -0.02 0.04 0.14 -0.04 -0.01 -0.02 0.11 8 1 0.30 -0.16 0.21 0.21 0.01 -0.03 0.13 -0.21 -0.14 9 6 0.05 0.08 0.02 -0.04 0.14 -0.04 -0.01 0.02 -0.11 10 1 0.30 0.15 -0.21 -0.21 0.01 -0.03 0.13 0.21 0.14 11 6 -0.13 -0.02 -0.02 0.10 -0.08 0.04 -0.01 -0.03 -0.14 12 1 0.10 -0.03 -0.01 0.08 0.09 0.02 -0.27 0.24 -0.09 13 1 -0.15 -0.02 -0.22 0.12 -0.48 0.11 0.07 -0.22 0.15 14 6 -0.13 0.02 0.01 -0.10 -0.08 0.04 -0.01 0.03 0.14 15 1 0.10 0.03 0.01 -0.08 0.08 0.02 -0.27 -0.23 0.09 16 1 -0.15 0.02 0.22 -0.12 -0.48 0.11 0.07 0.22 -0.15 16 17 18 A A A Frequencies -- 1117.8299 1143.2620 1157.9125 Red. masses -- 1.2241 1.1530 1.1816 Frc consts -- 0.9012 0.8879 0.9334 IR Inten -- 2.8681 1.4035 0.2498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 0.01 0.00 -0.06 0.01 0.06 -0.04 2 1 0.00 0.00 0.00 0.08 0.10 0.07 -0.38 -0.11 -0.01 3 1 0.17 0.09 0.01 -0.04 -0.18 -0.03 0.49 0.20 0.10 4 6 0.02 -0.03 -0.03 0.01 0.00 0.06 0.01 -0.06 0.04 5 1 -0.17 0.09 0.02 -0.04 0.18 0.03 0.49 -0.20 -0.10 6 1 0.00 0.00 0.00 0.08 -0.11 -0.07 -0.37 0.11 0.01 7 6 -0.01 -0.04 0.05 -0.02 0.01 0.02 -0.01 0.02 0.00 8 1 -0.25 0.08 -0.10 -0.11 0.05 -0.04 -0.08 0.05 -0.03 9 6 0.00 -0.04 0.05 -0.02 -0.01 -0.02 -0.01 -0.02 0.00 10 1 0.25 0.07 -0.10 -0.12 -0.05 0.04 -0.08 -0.05 0.03 11 6 -0.02 0.05 -0.02 0.01 -0.02 0.04 0.00 -0.04 -0.03 12 1 -0.05 0.52 -0.01 0.07 0.41 0.03 -0.01 -0.06 -0.02 13 1 0.00 -0.31 0.01 0.01 -0.49 0.01 0.01 -0.18 0.01 14 6 0.02 0.05 -0.02 0.01 0.02 -0.04 0.00 0.04 0.03 15 1 0.06 0.52 -0.01 0.07 -0.41 -0.03 -0.01 0.06 0.02 16 1 0.00 -0.31 0.01 0.02 0.50 -0.01 0.01 0.18 -0.01 19 20 21 A A A Frequencies -- 1164.3835 1173.4347 1177.1311 Red. masses -- 1.2019 1.3322 1.3040 Frc consts -- 0.9601 1.0808 1.0646 IR Inten -- 3.2341 2.3936 0.0050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.05 0.10 0.03 -0.01 -0.01 -0.04 -0.06 2 1 0.42 0.29 0.11 0.17 0.11 0.05 -0.29 -0.12 -0.02 3 1 -0.26 -0.24 -0.08 0.00 -0.02 -0.02 0.06 -0.02 -0.02 4 6 0.03 -0.02 -0.05 -0.10 0.03 -0.01 -0.01 0.04 0.06 5 1 0.25 -0.24 -0.08 -0.01 -0.02 -0.02 0.06 0.01 0.02 6 1 -0.41 0.29 0.11 -0.16 0.11 0.05 -0.29 0.13 0.02 7 6 0.01 0.01 -0.02 0.00 0.00 0.02 0.01 -0.03 0.04 8 1 -0.03 0.06 0.04 0.46 -0.33 0.06 0.29 -0.21 0.05 9 6 -0.01 0.01 -0.02 0.00 0.00 0.02 0.01 0.03 -0.04 10 1 0.02 0.06 0.04 -0.47 -0.33 0.06 0.28 0.20 -0.04 11 6 0.02 0.02 0.06 -0.02 -0.04 -0.02 -0.01 0.08 -0.01 12 1 0.10 -0.05 0.05 0.04 0.33 -0.02 -0.02 0.45 -0.01 13 1 0.00 -0.27 -0.02 0.01 -0.03 0.04 -0.01 0.24 0.00 14 6 -0.02 0.03 0.06 0.02 -0.04 -0.02 -0.01 -0.08 0.01 15 1 -0.10 -0.04 0.05 -0.03 0.34 -0.02 -0.03 -0.44 0.01 16 1 0.00 -0.27 -0.02 -0.01 -0.02 0.04 -0.01 -0.24 0.00 22 23 24 A A A Frequencies -- 1240.7555 1258.5967 1272.7711 Red. masses -- 1.0496 2.3764 1.1171 Frc consts -- 0.9520 2.2179 1.0663 IR Inten -- 2.0731 0.0726 35.4410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.19 0.08 0.02 -0.01 0.04 0.01 2 1 0.22 0.15 0.10 0.02 0.03 0.05 0.07 -0.12 -0.23 3 1 0.40 0.34 0.08 -0.01 0.01 -0.02 0.06 -0.25 0.08 4 6 0.00 -0.01 0.02 -0.19 0.08 0.03 -0.02 -0.04 -0.01 5 1 -0.39 0.34 0.08 0.01 0.01 -0.02 0.06 0.25 -0.08 6 1 -0.22 0.16 0.11 -0.02 0.03 0.05 0.07 0.12 0.23 7 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 0.02 -0.01 8 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 0.02 0.00 0.00 9 6 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 10 1 -0.08 -0.04 0.03 0.45 0.31 -0.14 0.02 0.00 0.00 11 6 0.00 0.02 -0.03 -0.06 -0.11 -0.01 -0.04 -0.03 -0.03 12 1 0.00 -0.29 -0.02 0.18 -0.11 0.00 0.40 0.07 -0.02 13 1 0.02 -0.20 0.03 -0.01 -0.25 0.07 0.10 0.11 0.40 14 6 0.00 0.02 -0.03 0.06 -0.11 -0.01 -0.04 0.03 0.03 15 1 0.00 -0.30 -0.02 -0.19 -0.11 0.00 0.40 -0.07 0.02 16 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 0.10 -0.11 -0.40 25 26 27 A A A Frequencies -- 1277.9930 1281.2564 1287.9146 Red. masses -- 1.1160 1.1261 1.0874 Frc consts -- 1.0739 1.0892 1.0628 IR Inten -- 0.4489 15.9247 22.2536 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.01 -0.04 -0.02 -0.01 0.02 -0.05 -0.02 2 1 -0.14 0.16 0.35 -0.02 0.00 0.01 -0.26 0.15 0.40 3 1 -0.17 0.35 -0.15 -0.03 0.02 -0.01 -0.29 0.36 -0.19 4 6 0.03 0.05 0.01 0.04 -0.02 0.00 -0.02 -0.05 -0.02 5 1 -0.17 -0.35 0.15 0.02 0.01 -0.01 0.29 0.36 -0.19 6 1 -0.14 -0.16 -0.35 0.02 0.00 0.00 0.26 0.15 0.39 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 11 6 -0.03 -0.01 -0.02 -0.05 0.01 -0.03 0.00 0.00 0.01 12 1 0.28 -0.03 -0.02 0.49 0.02 -0.03 -0.02 0.01 0.00 13 1 0.06 -0.02 0.26 0.12 0.09 0.49 -0.01 0.01 -0.02 14 6 -0.04 0.01 0.02 0.04 0.01 -0.03 -0.01 0.01 0.01 15 1 0.29 0.02 0.02 -0.48 0.03 -0.03 0.02 0.01 0.00 16 1 0.06 0.01 -0.27 -0.11 0.09 0.48 0.01 0.01 -0.02 28 29 30 A A A Frequencies -- 1300.7241 1323.0095 1340.1187 Red. masses -- 1.7657 1.5860 1.7365 Frc consts -- 1.7601 1.6356 1.8375 IR Inten -- 11.3033 5.1763 28.6321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 -0.01 0.06 0.06 0.02 -0.08 0.00 -0.01 2 1 0.16 -0.02 -0.09 -0.24 -0.12 -0.01 0.26 0.22 0.13 3 1 0.22 0.03 0.07 -0.28 -0.12 -0.06 0.17 0.15 0.03 4 6 -0.04 0.08 0.01 0.06 -0.06 -0.02 0.08 0.00 -0.01 5 1 0.22 -0.03 -0.07 -0.28 0.12 0.07 -0.17 0.15 0.03 6 1 0.16 0.02 0.09 -0.24 0.12 0.01 -0.25 0.23 0.13 7 6 -0.02 -0.03 0.00 -0.08 0.10 -0.04 0.00 0.05 -0.01 8 1 0.19 -0.13 0.07 0.43 -0.24 0.10 -0.14 0.12 -0.07 9 6 -0.02 0.03 0.00 -0.08 -0.10 0.04 0.00 0.05 -0.01 10 1 0.19 0.13 -0.07 0.43 0.24 -0.10 0.14 0.12 -0.07 11 6 0.00 0.16 -0.01 0.02 -0.02 0.01 0.04 -0.15 0.02 12 1 0.12 -0.34 -0.01 -0.02 -0.14 0.01 -0.04 0.27 0.01 13 1 0.05 -0.42 0.12 0.01 -0.19 -0.02 0.00 0.41 -0.01 14 6 0.00 -0.16 0.01 0.02 0.02 -0.01 -0.04 -0.15 0.02 15 1 0.12 0.34 0.01 -0.02 0.14 -0.01 0.04 0.27 0.01 16 1 0.05 0.41 -0.12 0.01 0.19 0.02 0.00 0.41 -0.01 31 32 33 A A A Frequencies -- 1358.5325 1786.4374 2655.8672 Red. masses -- 1.8089 8.9563 1.0760 Frc consts -- 1.9670 16.8404 4.4719 IR Inten -- 3.8472 0.5635 1.2079 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.03 0.01 0.00 0.00 0.00 0.02 -0.05 2 1 -0.35 -0.23 -0.10 -0.02 -0.01 -0.01 0.15 -0.33 0.21 3 1 -0.32 -0.17 -0.07 -0.01 -0.01 0.00 -0.15 0.10 0.42 4 6 0.08 -0.06 -0.03 -0.01 0.00 0.00 0.00 -0.02 0.05 5 1 -0.32 0.18 0.07 0.01 -0.01 0.00 -0.15 -0.10 -0.42 6 1 -0.35 0.23 0.10 0.02 -0.01 -0.01 0.15 0.32 -0.22 7 6 0.06 -0.10 0.04 0.59 -0.06 0.03 0.00 0.00 0.00 8 1 -0.27 0.14 -0.05 0.12 0.24 -0.09 -0.01 -0.01 0.01 9 6 0.06 0.10 -0.04 -0.59 -0.06 0.02 0.00 0.00 0.00 10 1 -0.27 -0.14 0.05 -0.12 0.24 -0.09 -0.01 0.02 -0.01 11 6 -0.06 0.08 -0.02 -0.05 0.02 -0.01 -0.01 0.00 0.02 12 1 0.01 -0.11 0.00 0.00 0.07 0.03 -0.01 0.00 -0.28 13 1 -0.03 -0.18 -0.02 -0.01 0.21 -0.11 0.19 0.00 -0.04 14 6 -0.06 -0.09 0.02 0.05 0.02 -0.01 -0.01 0.00 -0.02 15 1 0.01 0.11 0.00 0.00 0.07 0.03 -0.01 0.00 0.28 16 1 -0.03 0.18 0.02 0.01 0.21 -0.11 0.19 -0.01 0.04 34 35 36 A A A Frequencies -- 2666.9872 2675.3517 2688.1821 Red. masses -- 1.0805 1.0858 1.0934 Frc consts -- 4.5280 4.5787 4.6555 IR Inten -- 10.6241 7.2625 93.9127 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 2 1 0.07 -0.16 0.10 0.09 -0.21 0.14 0.16 -0.35 0.23 3 1 -0.09 0.05 0.24 -0.07 0.05 0.20 -0.15 0.10 0.39 4 6 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 5 1 0.09 0.05 0.24 -0.07 -0.05 -0.20 0.15 0.10 0.39 6 1 -0.07 -0.16 0.10 0.09 0.21 -0.14 -0.16 -0.35 0.24 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.03 0.01 0.03 0.04 -0.01 0.02 0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.03 0.01 0.03 -0.04 0.01 -0.02 0.02 -0.01 11 6 -0.03 0.00 0.04 0.03 0.00 -0.04 0.02 0.00 -0.02 12 1 -0.03 0.00 -0.48 0.03 0.00 0.46 0.02 0.00 0.22 13 1 0.38 0.01 -0.09 -0.40 -0.01 0.09 -0.23 -0.01 0.06 14 6 0.03 0.00 0.04 0.03 0.00 0.04 -0.02 0.00 -0.02 15 1 0.03 0.00 -0.49 0.03 0.00 -0.46 -0.02 0.00 0.23 16 1 -0.38 0.01 -0.09 -0.39 0.01 -0.09 0.24 -0.01 0.06 37 38 39 A A A Frequencies -- 2739.8349 2740.6934 2741.5024 Red. masses -- 1.0499 1.0497 1.0473 Frc consts -- 4.6437 4.6455 4.6378 IR Inten -- 28.8722 39.5163 35.4101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.00 0.01 0.01 0.01 -0.03 -0.01 2 1 0.16 -0.38 0.28 0.03 -0.06 0.05 -0.15 0.34 -0.26 3 1 0.15 -0.08 -0.45 0.04 -0.02 -0.11 -0.15 0.08 0.44 4 6 -0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 -0.03 -0.01 5 1 0.15 0.08 0.44 0.04 0.02 0.12 0.15 0.08 0.45 6 1 0.16 0.37 -0.28 0.03 0.07 -0.06 0.15 0.35 -0.27 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 11 6 -0.01 0.01 0.00 0.04 0.00 0.02 -0.01 -0.01 -0.01 12 1 0.00 0.00 0.07 0.00 0.00 -0.45 0.00 0.00 0.19 13 1 0.14 0.01 -0.04 -0.49 -0.01 0.15 0.16 0.00 -0.05 14 6 -0.01 -0.01 0.00 0.04 0.00 -0.02 0.01 -0.01 -0.01 15 1 0.00 0.00 -0.07 0.00 0.00 0.45 0.00 0.00 0.18 16 1 0.14 -0.01 0.04 -0.50 0.02 -0.16 -0.14 0.00 -0.05 40 41 42 A A A Frequencies -- 2742.1735 2754.9589 2768.0765 Red. masses -- 1.0467 1.0695 1.0802 Frc consts -- 4.6374 4.7826 4.8764 IR Inten -- 14.3552 72.9075 55.4365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.06 -0.15 0.11 0.00 -0.01 0.00 0.01 -0.01 0.01 3 1 0.04 -0.02 -0.13 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.02 -0.14 0.00 0.00 0.00 -0.01 0.00 -0.02 6 1 -0.07 -0.15 0.12 0.00 0.01 0.00 -0.01 -0.01 0.01 7 6 0.00 0.01 0.00 0.03 0.04 -0.02 -0.03 -0.04 0.02 8 1 -0.03 -0.04 0.02 -0.39 -0.54 0.22 0.39 0.54 -0.22 9 6 0.00 0.01 0.00 0.03 -0.04 0.02 0.03 -0.04 0.02 10 1 0.03 -0.04 0.02 -0.39 0.54 -0.22 -0.39 0.54 -0.22 11 6 -0.03 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 12 1 0.00 0.00 0.42 0.00 0.00 0.05 0.00 0.00 0.00 13 1 0.49 0.01 -0.15 -0.01 0.00 0.00 0.07 0.00 -0.02 14 6 0.03 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 15 1 0.00 0.00 0.42 0.00 0.00 -0.05 0.00 0.00 0.00 16 1 -0.48 0.02 -0.15 -0.01 0.00 0.00 -0.07 0.00 -0.02 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 -- 391.55806 392.25389 699.41291 X 0.03784 0.99928 -0.00002 Y 0.99928 -0.03784 -0.00315 Z 0.00315 -0.00010 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22120 0.22081 0.12384 Rotational constants (GHZ): 4.60913 4.60095 2.58037 1 imaginary frequencies ignored. Zero-point vibrational energy 355303.1 (Joules/Mol) 84.91947 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 245.20 528.09 650.00 730.59 979.48 (Kelvin) 1074.43 1118.06 1310.47 1313.74 1351.68 1420.83 1423.74 1509.19 1547.11 1608.31 1644.90 1665.98 1675.29 1688.31 1693.63 1785.17 1810.84 1831.23 1838.74 1843.44 1853.02 1871.45 1903.51 1928.13 1954.62 2570.28 3821.20 3837.19 3849.23 3867.69 3942.01 3943.24 3944.41 3945.37 3963.77 3982.64 Zero-point correction= 0.135328 (Hartree/Particle) Thermal correction to Energy= 0.140416 Thermal correction to Enthalpy= 0.141360 Thermal correction to Gibbs Free Energy= 0.106969 Sum of electronic and zero-point Energies= 0.133548 Sum of electronic and thermal Energies= 0.138636 Sum of electronic and thermal Enthalpies= 0.139580 Sum of electronic and thermal Free Energies= 0.105188 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.112 20.061 72.383 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.335 14.100 7.077 Vibration 1 0.626 1.879 2.431 Vibration 2 0.740 1.540 1.092 Vibration 3 0.810 1.357 0.790 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.627910D-49 -49.202102 -113.292028 Total V=0 0.110721D+14 13.044229 30.035447 Vib (Bot) 0.183107D-61 -61.737295 -142.155375 Vib (Bot) 1 0.118236D+01 0.072749 0.167511 Vib (Bot) 2 0.497012D+00 -0.303633 -0.699140 Vib (Bot) 3 0.379043D+00 -0.421311 -0.970105 Vib (Bot) 4 0.321421D+00 -0.492926 -1.135004 Vib (V=0) 0.322877D+01 0.509037 1.172100 Vib (V=0) 1 0.178373D+01 0.251330 0.578708 Vib (V=0) 2 0.120500D+01 0.080986 0.186477 Vib (V=0) 3 0.112743D+01 0.052091 0.119944 Vib (V=0) 4 0.109440D+01 0.039176 0.090206 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117326D+06 5.069395 11.672713 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022201 -0.000024266 0.000020563 2 1 -0.000003378 0.000019445 -0.000008416 3 1 0.000002556 0.000001571 -0.000009433 4 6 0.000019452 0.000012040 0.000004745 5 1 0.000001768 0.000001115 0.000002107 6 1 -0.000001574 -0.000002674 0.000003644 7 6 0.000003281 0.000007479 0.000001842 8 1 -0.000011612 -0.000012982 0.000002859 9 6 0.000008208 -0.000000233 0.000003746 10 1 0.000007300 -0.000003779 0.000003047 11 6 0.000031999 0.000018625 -0.000045262 12 1 -0.000007677 -0.000004548 0.000024777 13 1 -0.000031637 -0.000004310 0.000009138 14 6 -0.000019097 -0.000003239 -0.000036688 15 1 0.000003704 -0.000002702 0.000018772 16 1 0.000018909 -0.000001542 0.000004557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045262 RMS 0.000015050 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 --- -0.00011 0.00193 0.00960 0.01730 0.02917 Eigenvalues --- 0.03322 0.03656 0.04351 0.04675 0.04982 Eigenvalues --- 0.05233 0.05454 0.05535 0.05623 0.05882 Eigenvalues --- 0.06105 0.07415 0.09317 0.09350 0.11232 Eigenvalues --- 0.11489 0.14129 0.14331 0.16136 0.20772 Eigenvalues --- 0.21047 0.24465 0.35202 0.35309 0.46359 Eigenvalues --- 0.49706 0.52470 0.53032 0.58746 0.62754 Eigenvalues --- 0.62832 0.63872 0.66441 0.69022 0.74346 Eigenvalues --- 0.77329 1.48782 Eigenvalue 1 is -1.12D-04 should be greater than 0.000000 Eigenvector: Z6 Z2 Y5 Y3 Z5 1 0.40205 -0.40125 -0.32462 0.32425 0.24463 Z3 Z16 Z13 X6 X2 1 -0.24265 -0.19306 0.18910 0.16483 0.16294 Angle between quadratic step and forces= 88.13 degrees. Linear search not attempted -- first point. TrRot= 0.000049 0.000002 -0.000009 -0.000005 -0.000010 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.44898 -0.00002 0.00000 0.00004 0.00007 1.44905 Y1 -2.29835 -0.00002 0.00000 0.00053 0.00052 -2.29783 Z1 -0.33339 0.00002 0.00000 -0.00167 -0.00167 -0.33506 X2 2.14862 0.00000 0.00000 0.00210 0.00210 2.15072 Y2 -3.88713 0.00002 0.00000 -0.00085 -0.00087 -3.88800 Z2 0.82981 -0.00001 0.00000 -0.00496 -0.00495 0.82486 X3 2.11637 0.00000 0.00000 -0.00193 -0.00189 2.11448 Y3 -2.67477 0.00000 0.00000 0.00400 0.00399 -2.67079 Z3 -2.28123 -0.00001 0.00000 -0.00307 -0.00306 -2.28430 X4 -1.46259 0.00002 0.00000 0.00012 0.00015 -1.46244 Y4 -2.29087 0.00001 0.00000 -0.00057 -0.00055 -2.29142 Z4 -0.32999 0.00000 0.00000 0.00170 0.00168 -0.32832 X5 -2.13630 0.00000 0.00000 -0.00188 -0.00183 -2.13813 Y5 -2.67028 0.00000 0.00000 -0.00412 -0.00410 -2.67438 Z5 -2.27511 0.00000 0.00000 0.00309 0.00306 -2.27205 X6 -2.16768 0.00000 0.00000 0.00206 0.00207 -2.16561 Y6 -3.87215 0.00000 0.00000 0.00104 0.00106 -3.87109 Z6 0.83996 0.00000 0.00000 0.00510 0.00507 0.84503 X7 1.27152 0.00000 0.00000 0.00047 0.00055 1.27207 Y7 2.45536 0.00001 0.00000 0.00002 0.00001 2.45537 Z7 -0.32048 0.00000 0.00000 0.00054 0.00054 -0.31994 X8 2.40194 -0.00001 0.00000 0.00071 0.00081 2.40275 Y8 4.04227 -0.00001 0.00000 -0.00004 -0.00007 4.04220 Z8 -0.95541 0.00000 0.00000 0.00103 0.00104 -0.95437 X9 -1.25619 0.00001 0.00000 0.00048 0.00056 -1.25563 Y9 2.46286 0.00000 0.00000 0.00002 0.00004 2.46290 Z9 -0.32171 0.00000 0.00000 -0.00050 -0.00053 -0.32224 X10 -2.37648 0.00001 0.00000 0.00087 0.00097 -2.37551 Y10 4.05641 0.00000 0.00000 0.00014 0.00017 4.05657 Z10 -0.95793 0.00000 0.00000 -0.00087 -0.00090 -0.95883 X11 2.67334 0.00003 0.00000 -0.00018 -0.00014 2.67320 Y11 0.17021 0.00002 0.00000 -0.00027 -0.00029 0.16992 Z11 0.60225 -0.00005 0.00000 0.00071 0.00072 0.60297 X12 2.68930 -0.00001 0.00000 -0.00214 -0.00211 2.68718 Y12 0.19412 0.00000 0.00000 -0.00147 -0.00150 0.19262 Z12 2.70122 0.00002 0.00000 0.00084 0.00085 2.70208 X13 4.67713 -0.00003 0.00000 0.00017 0.00022 4.67735 Y13 0.22742 0.00000 0.00000 -0.00024 -0.00028 0.22713 Z13 0.00972 0.00001 0.00000 0.00246 0.00249 0.01221 X14 -2.67274 -0.00002 0.00000 -0.00018 -0.00013 -2.67287 Y14 0.18673 0.00000 0.00000 0.00029 0.00032 0.18705 Z14 0.60066 -0.00004 0.00000 -0.00091 -0.00095 0.59971 X15 -2.69157 0.00000 0.00000 -0.00182 -0.00180 -2.69337 Y15 0.21300 0.00000 0.00000 0.00135 0.00138 0.21437 Z15 2.69966 0.00002 0.00000 -0.00083 -0.00087 2.69879 X16 -4.67527 0.00002 0.00000 0.00036 0.00041 -4.67485 Y16 0.25545 0.00000 0.00000 0.00014 0.00018 0.25563 Z16 0.00526 0.00000 0.00000 -0.00249 -0.00255 0.00272 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005075 0.001800 NO RMS Displacement 0.001815 0.001200 NO Predicted change in Energy=-3.902101D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C6H10|KS5214|22-Nov-2016| 0||# freq pm6 pop=full gfprint||Title Card Required||0,1|C,0.76676604, -1.21623191,-0.17642094|H,1.13699972,-2.05697819,0.43911697|H,1.119932 55,-1.41542866,-1.20717566|C,-0.77396986,-1.21227567,-0.17462407|H,-1. 1304812,-1.41305047,-1.2039356|H,-1.14708684,-2.04905513,0.44448564|C, 0.67286182,1.29931948,-0.16958985|H,1.2710528,2.13907634,-0.50558236|C ,-0.66474645,1.30329104,-0.1702431|H,-1.25757848,2.14655785,-0.5069135 9|C,1.41467145,0.0900715,0.31869617|H,1.42311422,0.10272258,1.42942637 |H,2.47502798,0.12034313,0.00514281|C,-1.41435261,0.09881271,0.3178571 9|H,-1.42431884,0.11271302,1.42859827|H,-2.47404426,0.13517663,0.00278 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 19:23:39 2016.