Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4228. 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 28-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA\butadiene_ethene_DA_orbitals.chk Default route: MaxDisk=10GB ---------------------------------------------- # freq ram1 geom=connectivity pop=full gfprint ---------------------------------------------- 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=700000,71=2,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45599 -0.6915 -0.25205 H 1.30072 -1.2415 -1.19152 H 2.00076 -1.24143 0.52979 C 1.45601 0.69142 -0.25211 H 2.00081 1.24141 0.52967 H 1.30071 1.24135 -1.19161 C -0.38377 -1.41425 0.51227 H -0.08943 -1.04736 1.50748 H -0.27232 -2.4982 0.3702 C -1.25511 -0.69869 -0.28666 H -1.84313 -1.22261 -1.05725 C -1.25506 0.69878 -0.28664 H -1.84304 1.22276 -1.05721 C -0.38366 1.41426 0.5123 H -0.08933 1.04731 1.50749 H -0.27214 2.4982 0.37026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455991 -0.691498 -0.252055 2 1 0 1.300721 -1.241501 -1.191516 3 1 0 2.000762 -1.241433 0.529786 4 6 0 1.456007 0.691416 -0.252107 5 1 0 2.000814 1.241406 0.529669 6 1 0 1.300713 1.241348 -1.191610 7 6 0 -0.383771 -1.414253 0.512271 8 1 0 -0.089432 -1.047355 1.507477 9 1 0 -0.272321 -2.498202 0.370198 10 6 0 -1.255109 -0.698695 -0.286656 11 1 0 -1.843126 -1.222607 -1.057246 12 6 0 -1.255058 0.698783 -0.286637 13 1 0 -1.843043 1.222758 -1.057209 14 6 0 -0.383661 1.414258 0.512300 15 1 0 -0.089331 1.047308 1.507491 16 1 0 -0.272141 2.498205 0.370264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099636 0.000000 3 H 1.100217 1.858208 0.000000 4 C 1.382914 2.154709 2.154999 0.000000 5 H 2.155003 3.101199 2.482838 1.100217 0.000000 6 H 2.154708 2.482849 3.101205 1.099640 1.858209 7 C 2.119268 2.402134 2.390852 2.898776 3.569184 8 H 2.368738 3.042167 2.315698 2.916821 3.250179 9 H 2.576518 2.548080 2.602277 3.680767 4.379182 10 C 2.711331 2.765082 3.400271 3.046925 3.877036 11 H 3.437235 3.146769 4.158665 3.898206 4.833790 12 C 3.046944 3.333994 3.877029 2.711295 3.400220 13 H 3.898240 3.996731 4.833800 3.437185 4.158577 14 C 2.898753 3.576757 3.569100 2.119244 2.390795 15 H 2.916756 3.802043 3.250036 2.368736 2.315711 16 H 3.680750 4.347235 4.379089 2.576495 2.602168 6 7 8 9 10 6 H 0.000000 7 C 3.576718 0.000000 8 H 3.802070 1.100766 0.000000 9 H 4.347173 1.098886 1.852514 0.000000 10 C 3.333907 1.381860 2.167783 2.153035 0.000000 11 H 3.996605 2.151703 3.111906 2.476321 1.101842 12 C 2.765017 2.421222 2.761618 3.408507 1.397478 13 H 3.146683 3.398024 3.847880 4.283714 2.152068 14 C 2.402150 2.828511 2.671421 3.916623 2.421223 15 H 3.042206 2.671412 2.094663 3.727943 2.761616 16 H 2.548139 3.916625 3.727952 4.996407 3.408509 11 12 13 14 15 11 H 0.000000 12 C 2.152069 0.000000 13 H 2.445365 1.101842 0.000000 14 C 3.398024 1.381860 2.151703 0.000000 15 H 3.847880 2.167783 3.111908 1.100767 0.000000 16 H 4.283715 2.153036 2.476323 1.098886 1.852513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455991 0.691498 -0.252055 2 1 0 -1.300721 1.241501 -1.191516 3 1 0 -2.000762 1.241433 0.529786 4 6 0 -1.456007 -0.691416 -0.252107 5 1 0 -2.000814 -1.241406 0.529669 6 1 0 -1.300713 -1.241348 -1.191610 7 6 0 0.383771 1.414253 0.512271 8 1 0 0.089432 1.047355 1.507477 9 1 0 0.272321 2.498202 0.370198 10 6 0 1.255109 0.698695 -0.286656 11 1 0 1.843126 1.222607 -1.057246 12 6 0 1.255058 -0.698783 -0.286637 13 1 0 1.843043 -1.222758 -1.057209 14 6 0 0.383662 -1.414258 0.512300 15 1 0 0.089332 -1.047308 1.507491 16 1 0 0.272142 -2.498205 0.370264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764101 3.8583437 2.4541378 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.751424980015 1.306740986083 -0.476314599171 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.458005684376 2.346096717286 -2.251639168616 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -3.780892476615 2.345967836824 1.001149825427 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.751453834808 -1.306587266819 -0.476412562574 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.780989753910 -2.345916771391 1.000929747922 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.457991241060 -2.345807846433 -2.251816046982 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 0.725222877950 2.672551214518 0.968051536771 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 0.169002061136 1.979214572827 2.848718908391 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 0.514612008675 4.720917657978 0.699573685319 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 19 - 22 2.371812747876 1.320341363564 -0.541701750088 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 23 - 23 3.483002430718 2.310392236507 -1.997905791931 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 24 - 27 2.371716430669 -1.320509049713 -0.541666223237 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.482846928878 -2.310677927339 -1.997835078379 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 0.725015203184 -2.672560449569 0.968107056925 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.168812071185 -1.979124932353 2.848744835434 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.514272986233 -4.720922332293 0.699698331654 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-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 142.1995988058 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(RAM1) = 0.111654645041 A.U. after 14 cycles NFock= 13 Conv=0.61D-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=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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 -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 1 1 C 1S 0.26394 0.54669 0.11357 -0.10606 0.45350 2 1PX 0.04403 -0.03341 0.03649 0.05962 -0.02976 3 1PY -0.05568 -0.14904 0.06620 0.07588 0.25396 4 1PZ 0.01065 -0.00398 0.01186 0.05240 -0.00273 5 2 H 1S 0.09483 0.17773 0.06483 -0.04148 0.26528 6 3 H 1S 0.08755 0.18740 0.06100 -0.01109 0.27847 7 4 C 1S 0.26394 0.54669 -0.11354 -0.10606 -0.45350 8 1PX 0.04403 -0.03341 -0.03649 0.05961 0.02977 9 1PY 0.05568 0.14904 0.06621 -0.07589 0.25396 10 1PZ 0.01066 -0.00396 -0.01186 0.05240 0.00274 11 5 H 1S 0.08756 0.18740 -0.06099 -0.01109 -0.27847 12 6 H 1S 0.09483 0.17773 -0.06482 -0.04148 -0.26528 13 7 C 1S 0.35488 -0.07831 0.49873 0.41039 -0.02471 14 1PX 0.04351 -0.10221 0.05760 -0.04633 -0.15577 15 1PY -0.08989 0.02728 -0.00597 0.07460 0.02191 16 1PZ -0.06101 0.02354 -0.06030 0.09372 0.03699 17 8 H 1S 0.13138 -0.00521 0.15781 0.22105 0.03191 18 9 H 1S 0.10329 -0.01357 0.19636 0.20636 0.01479 19 10 C 1S 0.45893 -0.28293 0.30674 -0.28527 -0.17819 20 1PX -0.07606 -0.01313 -0.08145 -0.13929 -0.01456 21 1PY -0.06890 0.05868 0.18683 0.21650 -0.10335 22 1PZ 0.05339 -0.01551 0.06734 0.15872 -0.01348 23 11 H 1S 0.13022 -0.09537 0.11824 -0.16013 -0.10121 24 12 C 1S 0.45893 -0.28291 -0.30675 -0.28527 0.17820 25 1PX -0.07605 -0.01314 0.08146 -0.13931 0.01455 26 1PY 0.06891 -0.05868 0.18682 -0.21649 -0.10335 27 1PZ 0.05339 -0.01550 -0.06735 0.15872 0.01349 28 13 H 1S 0.13022 -0.09536 -0.11824 -0.16013 0.10121 29 14 C 1S 0.35489 -0.07829 -0.49873 0.41039 0.02471 30 1PX 0.04352 -0.10221 -0.05760 -0.04633 0.15577 31 1PY 0.08989 -0.02727 -0.00596 -0.07460 0.02191 32 1PZ -0.06101 0.02354 0.06030 0.09372 -0.03698 33 15 H 1S 0.13138 -0.00521 -0.15781 0.22105 -0.03191 34 16 H 1S 0.10329 -0.01356 -0.19636 0.20636 -0.01479 6 7 8 9 10 O O O O O Eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 1 1 C 1S 0.14454 -0.00974 -0.00277 0.01547 -0.01362 2 1PX -0.03257 0.01296 -0.18911 -0.11701 -0.11591 3 1PY 0.07665 -0.09271 0.04912 -0.19379 0.54327 4 1PZ -0.04402 0.12877 0.39716 0.23792 0.04087 5 2 H 1S 0.11434 -0.11990 -0.24037 -0.23083 0.17361 6 3 H 1S 0.07142 0.01970 0.28832 0.09189 0.27854 7 4 C 1S -0.14454 -0.00974 -0.00277 0.01546 -0.01363 8 1PX 0.03257 0.01296 -0.18912 -0.11700 -0.11593 9 1PY 0.07665 0.09270 -0.04915 0.19377 -0.54327 10 1PZ 0.04405 0.12877 0.39715 0.23792 0.04083 11 5 H 1S -0.07141 0.01970 0.28832 0.09188 0.27855 12 6 H 1S -0.11435 -0.11989 -0.24037 -0.23083 0.17360 13 7 C 1S -0.25531 -0.04416 -0.00175 -0.00680 -0.02779 14 1PX 0.14227 -0.01705 -0.09322 0.23165 0.00161 15 1PY -0.11879 -0.32582 0.10587 -0.06199 -0.04889 16 1PZ -0.23371 0.15525 0.18240 -0.27605 -0.15068 17 8 H 1S -0.23662 0.16216 0.13230 -0.23364 -0.11656 18 9 H 1S -0.18523 -0.25473 0.06525 -0.04908 -0.02982 19 10 C 1S 0.31560 -0.00665 0.01776 0.02415 0.01783 20 1PX 0.05901 -0.13699 0.22144 -0.16003 -0.15074 21 1PY 0.16465 -0.29726 -0.06263 0.30078 -0.04743 22 1PZ -0.10197 0.24483 -0.12931 0.14892 0.06602 23 11 H 1S 0.25886 -0.26267 0.13509 -0.02460 -0.10886 24 12 C 1S -0.31559 -0.00665 0.01777 0.02415 0.01782 25 1PX -0.05900 -0.13696 0.22145 -0.16005 -0.15073 26 1PY 0.16466 0.29727 0.06261 -0.30076 0.04744 27 1PZ 0.10197 0.24482 -0.12932 0.14892 0.06601 28 13 H 1S -0.25887 -0.26266 0.13511 -0.02459 -0.10885 29 14 C 1S 0.25531 -0.04417 -0.00176 -0.00681 -0.02779 30 1PX -0.14228 -0.01703 -0.09324 0.23165 0.00160 31 1PY -0.11877 0.32583 -0.10586 0.06197 0.04884 32 1PZ 0.23372 0.15524 0.18238 -0.27605 -0.15070 33 15 H 1S 0.23663 0.16216 0.13228 -0.23364 -0.11658 34 16 H 1S 0.18523 -0.25473 0.06525 -0.04908 -0.02978 11 12 13 14 15 O O O O O Eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 1 1 C 1S -0.02214 0.00920 0.00014 0.00239 0.00017 2 1PX 0.00019 -0.30217 -0.11042 -0.15812 0.14412 3 1PY -0.00049 0.03980 -0.00112 -0.11480 -0.00027 4 1PZ -0.04192 -0.19503 0.24087 -0.04250 -0.35214 5 2 H 1S 0.02796 0.11217 -0.20490 -0.03889 0.30813 6 3 H 1S -0.03442 0.02816 0.21530 -0.01064 -0.30974 7 4 C 1S 0.02214 0.00920 -0.00014 0.00239 -0.00017 8 1PX -0.00020 -0.30219 0.11044 -0.15813 -0.14411 9 1PY -0.00055 -0.03978 -0.00113 0.11481 -0.00029 10 1PZ 0.04195 -0.19501 -0.24088 -0.04248 0.35214 11 5 H 1S 0.03446 0.02819 -0.21529 -0.01062 0.30973 12 6 H 1S -0.02796 0.11215 0.20492 -0.03890 -0.30813 13 7 C 1S -0.03829 -0.01076 -0.04793 0.00889 -0.01057 14 1PX -0.08390 0.30757 -0.10634 0.07094 -0.09055 15 1PY 0.45971 -0.03203 0.00005 0.31717 -0.04420 16 1PZ -0.11620 0.21578 0.29789 -0.04858 0.22247 17 8 H 1S -0.19273 0.09772 0.23016 -0.18336 0.19722 18 9 H 1S 0.37411 -0.08505 -0.05690 0.30265 -0.06773 19 10 C 1S -0.05073 0.02390 0.06511 0.03589 0.01772 20 1PX 0.13926 0.28783 0.24249 0.03444 0.13582 21 1PY 0.01469 0.16817 0.01716 -0.35558 -0.00978 22 1PZ -0.20185 0.28771 -0.19386 0.19356 -0.12359 23 11 H 1S 0.14971 0.04512 0.28637 -0.24222 0.16431 24 12 C 1S 0.05073 0.02391 -0.06511 0.03589 -0.01772 25 1PX -0.13929 0.28783 -0.24246 0.03441 -0.13583 26 1PY 0.01472 -0.16818 0.01711 0.35558 -0.00981 27 1PZ 0.20184 0.28772 0.19385 0.19360 0.12355 28 13 H 1S -0.14972 0.04513 -0.28633 -0.24229 -0.16428 29 14 C 1S 0.03829 -0.01076 0.04793 0.00889 0.01057 30 1PX 0.08391 0.30757 0.10637 0.07096 0.09053 31 1PY 0.45971 0.03203 0.00008 -0.31718 -0.04416 32 1PZ 0.11616 0.21581 -0.29786 -0.04865 -0.22247 33 15 H 1S 0.19272 0.09774 -0.23013 -0.18342 -0.19719 34 16 H 1S -0.37411 -0.08507 0.05686 0.30266 0.06768 16 17 18 19 20 O O V V V Eigenvalues -- -0.32499 -0.32394 0.02316 0.03378 0.10687 1 1 C 1S 0.06624 0.01797 0.03263 -0.09670 0.07856 2 1PX 0.47140 -0.23278 0.23633 -0.46136 0.35317 3 1PY 0.10812 0.01514 0.03428 -0.06697 0.04601 4 1PZ 0.18144 -0.10993 0.09790 -0.18779 0.14472 5 2 H 1S 0.01840 0.09128 0.05602 0.05790 -0.01801 6 3 H 1S 0.00129 0.06700 0.06456 0.07378 -0.01103 7 4 C 1S 0.06620 -0.01812 0.03261 0.09670 -0.07856 8 1PX 0.47190 0.23173 0.23623 0.46139 -0.35317 9 1PY -0.10811 0.01537 -0.03428 -0.06700 0.04603 10 1PZ 0.18170 0.10952 0.09788 0.18782 -0.14474 11 5 H 1S 0.00115 -0.06702 0.06458 -0.07378 0.01103 12 6 H 1S 0.01819 -0.09131 0.05602 -0.05788 0.01800 13 7 C 1S -0.03663 -0.05463 -0.08905 0.00681 -0.04338 14 1PX 0.00916 0.46697 0.48323 0.02852 0.35843 15 1PY 0.02554 0.16131 0.15329 -0.00213 0.12587 16 1PZ -0.04593 0.25135 0.27139 -0.01022 0.15407 17 8 H 1S -0.11322 0.00066 0.02857 0.10593 0.03948 18 9 H 1S 0.00903 0.05613 0.01643 0.00349 -0.04576 19 10 C 1S 0.00633 0.00397 0.00908 -0.01855 -0.06635 20 1PX 0.34931 0.19445 -0.21311 -0.35795 -0.29213 21 1PY 0.02637 0.04154 -0.03395 -0.00798 0.02454 22 1PZ 0.29771 0.25076 -0.19090 -0.29734 -0.28573 23 11 H 1S -0.00322 -0.06709 -0.04741 0.01022 0.00230 24 12 C 1S 0.00632 -0.00398 0.00907 0.01855 0.06635 25 1PX 0.34887 -0.19522 -0.21317 0.35791 0.29213 26 1PY -0.02630 0.04160 0.03396 -0.00800 0.02452 27 1PZ 0.29716 -0.25141 -0.19095 0.29731 0.28574 28 13 H 1S -0.00307 0.06710 -0.04741 -0.01022 -0.00230 29 14 C 1S -0.03651 0.05472 -0.08905 -0.00682 0.04338 30 1PX 0.00813 -0.46697 0.48322 -0.02844 -0.35843 31 1PY -0.02519 0.16138 -0.15331 -0.00216 0.12589 32 1PZ -0.04648 -0.25125 0.27140 0.01027 -0.15408 33 15 H 1S -0.11322 -0.00041 0.02859 -0.10592 -0.03947 34 16 H 1S 0.00890 -0.05615 0.01643 -0.00349 0.04576 21 22 23 24 25 V V V V V Eigenvalues -- 0.15321 0.15512 0.16103 0.16360 0.16855 1 1 C 1S 0.00509 0.01788 0.04380 0.03207 -0.40148 2 1PX -0.02204 -0.17657 0.00254 -0.07403 0.16219 3 1PY 0.00854 0.01788 -0.02366 0.02312 -0.09064 4 1PZ 0.03911 0.42172 0.00614 -0.02340 0.03754 5 2 H 1S 0.03142 0.35773 -0.01744 -0.04361 0.36674 6 3 H 1S -0.04046 -0.39678 -0.02227 -0.04694 0.39649 7 4 C 1S 0.00509 0.01787 -0.04380 -0.03207 0.40149 8 1PX -0.02204 -0.17660 -0.00254 0.07404 -0.16219 9 1PY -0.00853 -0.01789 -0.02366 0.02312 -0.09065 10 1PZ 0.03911 0.42171 -0.00616 0.02340 -0.03755 11 5 H 1S -0.04045 -0.39677 0.02228 0.04695 -0.39651 12 6 H 1S 0.03142 0.35775 0.01743 0.04362 -0.36673 13 7 C 1S 0.01821 -0.00173 -0.02389 0.32133 0.04006 14 1PX -0.05737 0.01046 0.05590 0.03726 -0.01421 15 1PY -0.16260 0.01025 -0.33198 0.05072 -0.01936 16 1PZ 0.27153 -0.02127 0.19434 0.01970 0.00544 17 8 H 1S -0.30567 0.02311 -0.23942 -0.25883 -0.05376 18 9 H 1S 0.16616 -0.01045 0.35249 -0.29178 -0.02464 19 10 C 1S -0.13924 0.01698 0.01998 -0.35075 -0.03579 20 1PX -0.19584 0.01656 -0.11496 -0.01252 0.00396 21 1PY -0.10145 0.01080 -0.31472 0.03180 -0.02685 22 1PZ 0.18977 -0.02513 0.04686 0.05519 0.02547 23 11 H 1S 0.40786 -0.04797 0.22044 0.31829 0.05284 24 12 C 1S -0.13924 0.01698 -0.02000 0.35075 0.03579 25 1PX -0.19584 0.01657 0.11492 0.01252 -0.00398 26 1PY 0.10149 -0.01081 -0.31472 0.03179 -0.02685 27 1PZ 0.18977 -0.02513 -0.04683 -0.05518 -0.02545 28 13 H 1S 0.40788 -0.04798 -0.22041 -0.31828 -0.05282 29 14 C 1S 0.01821 -0.00173 0.02390 -0.32136 -0.04011 30 1PX -0.05736 0.01045 -0.05593 -0.03726 0.01422 31 1PY 0.16264 -0.01026 -0.33198 0.05074 -0.01934 32 1PZ 0.27154 -0.02128 -0.19430 -0.01971 -0.00545 33 15 H 1S -0.30569 0.02312 0.23939 0.25885 0.05380 34 16 H 1S 0.16619 -0.01046 -0.35249 0.29181 0.02471 26 27 28 29 30 V V V V V Eigenvalues -- 0.16979 0.18787 0.18946 0.19150 0.20523 1 1 C 1S -0.03914 -0.30663 0.13510 0.02146 0.05733 2 1PX 0.02700 0.05651 -0.00993 0.03368 -0.17747 3 1PY -0.02787 -0.28627 0.12034 -0.04263 -0.18058 4 1PZ 0.01196 0.05035 -0.00733 -0.00574 0.47594 5 2 H 1S 0.04589 0.36273 -0.14802 -0.01005 0.35235 6 3 H 1S 0.03800 0.31774 -0.14494 0.01830 -0.27892 7 4 C 1S -0.03919 -0.30662 0.13509 -0.02141 -0.05733 8 1PX 0.02703 0.05650 -0.00993 -0.03369 0.17747 9 1PY 0.02788 0.28626 -0.12033 -0.04268 -0.18055 10 1PZ 0.01196 0.05038 -0.00734 0.00573 -0.47594 11 5 H 1S 0.03806 0.31772 -0.14494 -0.01836 0.27892 12 6 H 1S 0.04593 0.36273 -0.14801 0.00999 -0.35233 13 7 C 1S -0.39898 0.00770 -0.11674 -0.13284 -0.00954 14 1PX -0.00629 -0.09178 -0.08665 0.17090 -0.00620 15 1PY -0.13826 0.16794 0.39684 -0.10562 -0.00950 16 1PZ -0.10821 -0.02870 -0.03578 -0.34368 0.00273 17 8 H 1S 0.32013 0.03247 0.18950 0.36548 -0.00130 18 9 H 1S 0.40690 -0.15200 -0.23958 0.14976 0.01283 19 10 C 1S 0.05338 0.00631 0.04478 -0.29262 -0.02431 20 1PX -0.09253 -0.06562 -0.21925 0.02327 -0.00601 21 1PY 0.08162 -0.00759 0.00069 0.00328 0.05577 22 1PZ 0.12216 0.10864 0.24271 0.11339 0.00219 23 11 H 1S 0.04684 0.08890 0.20494 0.25487 -0.00211 24 12 C 1S 0.05335 0.00635 0.04476 0.29263 0.02402 25 1PX -0.09254 -0.06563 -0.21926 -0.02328 0.00609 26 1PY -0.08161 0.00760 -0.00066 0.00327 0.05603 27 1PZ 0.12217 0.10863 0.24272 -0.11338 -0.00222 28 13 H 1S 0.04687 0.08887 0.20497 -0.25487 0.00234 29 14 C 1S -0.39896 0.00772 -0.11675 0.13282 0.00965 30 1PX -0.00628 -0.09181 -0.08665 -0.17092 0.00643 31 1PY 0.13825 -0.16795 -0.39683 -0.10561 -0.00944 32 1PZ -0.10822 -0.02865 -0.03580 0.34369 -0.00304 33 15 H 1S 0.32011 0.03243 0.18953 -0.36547 0.00145 34 16 H 1S 0.40687 -0.15202 -0.23956 -0.14976 -0.01287 31 32 33 34 V V V V Eigenvalues -- 0.20547 0.20736 0.21908 0.22257 1 1 C 1S 0.00159 -0.27414 -0.01642 0.03006 2 1PX 0.00634 -0.08183 0.02422 0.02255 3 1PY -0.00155 0.60981 0.02914 -0.04414 4 1PZ -0.00588 0.12641 -0.03575 0.00860 5 2 H 1S -0.00252 0.03359 -0.02347 0.00037 6 3 H 1S 0.00039 -0.14686 0.02192 -0.00380 7 4 C 1S 0.00160 0.27415 0.01641 -0.03007 8 1PX 0.00652 0.08185 -0.02422 -0.02255 9 1PY 0.00153 0.60982 0.02914 -0.04413 10 1PZ -0.00633 -0.12637 0.03575 -0.00860 11 5 H 1S 0.00066 0.14686 -0.02192 0.00380 12 6 H 1S -0.00284 -0.03360 0.02347 -0.00036 13 7 C 1S -0.11863 -0.03001 -0.16010 -0.16423 14 1PX -0.26510 0.00961 -0.14609 -0.15126 15 1PY 0.06994 -0.00747 -0.10757 0.30689 16 1PZ 0.34343 -0.01768 0.19868 0.07466 17 8 H 1S -0.17787 0.03628 -0.07795 0.09023 18 9 H 1S 0.03396 0.01769 0.17004 -0.10982 19 10 C 1S 0.31646 0.00473 -0.15565 0.16582 20 1PX -0.08726 -0.03346 -0.15362 -0.32083 21 1PY 0.29368 -0.03823 0.54866 -0.13382 22 1PZ 0.03268 0.02533 0.11595 0.35407 23 11 H 1S -0.25469 0.03709 0.02614 0.23031 24 12 C 1S 0.31647 -0.00480 0.15566 -0.16582 25 1PX -0.08727 0.03347 0.15366 0.32082 26 1PY -0.29364 -0.03817 0.54864 -0.13385 27 1PZ 0.03269 -0.02534 -0.11597 -0.35406 28 13 H 1S -0.25468 -0.03703 -0.02614 -0.23031 29 14 C 1S -0.11862 0.03004 0.16009 0.16422 30 1PX -0.26510 -0.00955 0.14608 0.15128 31 1PY -0.06992 -0.00746 -0.10759 0.30687 32 1PZ 0.34342 0.01760 -0.19867 -0.07467 33 15 H 1S -0.17787 -0.03624 0.07794 -0.09023 34 16 H 1S 0.03395 -0.01770 -0.17004 0.10982 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.25009 2 1PX -0.00594 0.99725 3 1PY 0.05490 0.00456 0.95243 4 1PZ -0.00271 -0.00185 -0.00144 1.01236 5 2 H 1S 0.53977 0.12804 0.39260 -0.70307 0.89199 6 3 H 1S 0.53834 -0.39800 0.39159 0.59384 -0.09452 7 4 C 1S 0.28904 0.06704 -0.48132 0.02661 -0.04121 8 1PX 0.06705 0.63651 0.04893 0.19784 -0.01829 9 1PY 0.48132 -0.04898 -0.65246 -0.01904 -0.06477 10 1PZ 0.02665 0.19785 0.01897 0.22073 -0.00691 11 5 H 1S -0.04360 -0.02853 0.06714 -0.01353 0.09911 12 6 H 1S -0.04121 -0.01829 0.06477 -0.00690 -0.04280 13 7 C 1S 0.02784 0.14959 0.02859 0.05709 0.00008 14 1PX -0.13041 -0.43014 -0.10044 -0.18727 0.00780 15 1PY -0.05436 -0.16203 -0.01834 -0.06548 0.00601 16 1PZ -0.07054 -0.22964 -0.05329 -0.08692 0.00250 17 8 H 1S -0.00018 -0.00301 -0.00688 0.00094 0.00149 18 9 H 1S -0.00924 -0.02150 -0.00357 -0.00744 0.00108 19 10 C 1S -0.00313 -0.00991 -0.00355 0.00012 0.00056 20 1PX 0.01367 -0.00665 0.02318 0.00728 0.03797 21 1PY 0.00062 -0.00877 0.00332 0.00317 0.00464 22 1PZ 0.01341 -0.02191 0.01625 -0.00005 0.02556 23 11 H 1S 0.00524 0.03134 0.00239 0.01263 0.00538 24 12 C 1S -0.00651 -0.01250 -0.00056 -0.00533 0.00151 25 1PX 0.04100 0.22090 0.03108 0.08795 -0.00785 26 1PY -0.00634 -0.02493 -0.00591 -0.01259 0.00015 27 1PZ 0.03044 0.17239 0.02662 0.06771 -0.00666 28 13 H 1S 0.00330 0.00509 0.00040 0.00269 0.00368 29 14 C 1S -0.00567 -0.02526 0.00293 -0.01094 0.01175 30 1PX 0.00272 0.00055 -0.03033 -0.00083 -0.04365 31 1PY -0.00638 -0.00100 0.01154 0.00026 0.01719 32 1PZ -0.00385 -0.01001 -0.01723 -0.00765 -0.02304 33 15 H 1S -0.01030 -0.06445 -0.00772 -0.02394 0.00187 34 16 H 1S 0.01099 -0.00676 -0.01678 -0.00239 -0.00633 6 7 8 9 10 6 3 H 1S 0.89538 7 4 C 1S -0.04360 1.25009 8 1PX -0.02853 -0.00594 0.99725 9 1PY -0.06713 -0.05490 -0.00456 0.95243 10 1PZ -0.01353 -0.00271 -0.00185 0.00144 1.01236 11 5 H 1S -0.04194 0.53834 -0.39803 -0.39163 0.59379 12 6 H 1S 0.09912 0.53976 0.12805 -0.39255 -0.70310 13 7 C 1S -0.00484 -0.00566 -0.02526 -0.00293 -0.01094 14 1PX -0.00552 0.00272 0.00055 0.03034 -0.00083 15 1PY 0.00580 0.00638 0.00100 0.01154 -0.00026 16 1PZ -0.00226 -0.00385 -0.01001 0.01723 -0.00766 17 8 H 1S -0.00641 -0.01030 -0.06445 0.00772 -0.02394 18 9 H 1S 0.00412 0.01099 -0.00676 0.01678 -0.00239 19 10 C 1S 0.00994 -0.00651 -0.01250 0.00056 -0.00533 20 1PX 0.03727 0.04100 0.22089 -0.03109 0.08795 21 1PY 0.01000 0.00634 0.02492 -0.00591 0.01259 22 1PZ 0.03884 0.03044 0.17238 -0.02663 0.06771 23 11 H 1S -0.00206 0.00330 0.00509 -0.00040 0.00269 24 12 C 1S 0.00126 -0.00313 -0.00991 0.00355 0.00012 25 1PX -0.01707 0.01367 -0.00666 -0.02318 0.00728 26 1PY 0.00350 -0.00062 0.00877 0.00332 -0.00317 27 1PZ -0.01470 0.01342 -0.02192 -0.01625 -0.00005 28 13 H 1S 0.00343 0.00524 0.03134 -0.00239 0.01263 29 14 C 1S 0.01150 0.02784 0.14959 -0.02860 0.05710 30 1PX -0.04402 -0.13041 -0.43012 0.10046 -0.18728 31 1PY 0.01792 0.05436 0.16205 -0.01835 0.06550 32 1PZ -0.02623 -0.07054 -0.22965 0.05330 -0.08693 33 15 H 1S 0.00657 -0.00019 -0.00301 0.00688 0.00094 34 16 H 1S -0.00575 -0.00924 -0.02150 0.00357 -0.00745 11 12 13 14 15 11 5 H 1S 0.89538 12 6 H 1S -0.09452 0.89200 13 7 C 1S 0.01150 0.01174 1.25238 14 1PX -0.04403 -0.04364 -0.03856 0.93855 15 1PY -0.01792 -0.01719 0.03130 0.00813 0.98840 16 1PZ -0.02624 -0.02304 0.03111 0.00414 -0.02186 17 8 H 1S 0.00657 0.00187 0.53842 -0.22558 -0.29525 18 9 H 1S -0.00575 -0.00633 0.53778 -0.06356 0.80854 19 10 C 1S 0.00126 0.00151 0.28522 0.32809 -0.24896 20 1PX -0.01707 -0.00785 -0.34422 0.18009 0.34926 21 1PY -0.00350 -0.00015 0.23304 0.31145 -0.05740 22 1PZ -0.01470 -0.00666 0.24833 0.60260 -0.15000 23 11 H 1S 0.00344 0.00368 -0.04431 -0.04863 0.03842 24 12 C 1S 0.00994 0.00056 -0.01569 -0.02354 0.01778 25 1PX 0.03728 0.03797 -0.00675 -0.00866 0.01872 26 1PY -0.01001 -0.00464 -0.03248 -0.04134 0.02123 27 1PZ 0.03884 0.02556 -0.00988 -0.02724 -0.00831 28 13 H 1S -0.00206 0.00538 0.04428 0.07064 -0.02995 29 14 C 1S -0.00484 0.00008 -0.03319 0.04150 0.02791 30 1PX -0.00553 0.00780 0.04149 -0.23118 -0.07229 31 1PY -0.00580 -0.00601 -0.02791 0.07230 0.02737 32 1PZ -0.00226 0.00251 0.02006 -0.12702 -0.04689 33 15 H 1S -0.00642 0.00149 0.00816 -0.00374 -0.01788 34 16 H 1S 0.00412 0.00108 0.01416 -0.02222 -0.01218 16 17 18 19 20 16 1PZ 0.98980 17 8 H 1S 0.72220 0.89007 18 9 H 1S -0.11948 -0.09306 0.89762 19 10 C 1S -0.26806 -0.03279 -0.04425 1.21557 20 1PX 0.49481 0.06439 0.05449 0.05060 0.98464 21 1PY -0.19426 -0.03529 -0.02891 0.03354 0.02903 22 1PZ 0.06827 -0.02879 -0.02986 -0.02505 0.03421 23 11 H 1S 0.03948 0.09740 -0.03341 0.55218 0.42020 24 12 C 1S 0.00640 -0.01800 0.05384 0.28522 0.01805 25 1PX -0.00841 -0.04990 0.00284 0.01809 0.40492 26 1PY 0.02662 -0.01901 0.07764 0.47865 0.00684 27 1PZ -0.01407 -0.04630 0.01059 0.02571 0.25135 28 13 H 1S -0.02541 0.00305 -0.02783 -0.04659 -0.00639 29 14 C 1S 0.02006 0.00816 0.01416 -0.01569 -0.00675 30 1PX -0.12701 -0.00374 -0.02222 -0.02354 -0.00866 31 1PY 0.04689 0.01788 0.01218 -0.01778 -0.01872 32 1PZ -0.10818 -0.00547 -0.00201 0.00640 -0.00841 33 15 H 1S -0.00547 0.04643 -0.00017 -0.01800 -0.04989 34 16 H 1S -0.00201 -0.00017 0.00157 0.05384 0.00283 21 22 23 24 25 21 1PY 0.94101 22 1PZ -0.00664 1.02390 23 11 H 1S 0.37934 -0.56882 0.87854 24 12 C 1S -0.47865 0.02573 -0.04659 1.21557 25 1PX -0.00690 0.25135 -0.00640 0.05060 0.98463 26 1PY -0.64090 0.01682 -0.06783 -0.03355 -0.02903 27 1PZ -0.01681 0.33690 -0.00902 -0.02505 0.03421 28 13 H 1S 0.06783 -0.00902 -0.03004 0.55218 0.42017 29 14 C 1S 0.03248 -0.00988 0.04428 0.28522 -0.34424 30 1PX 0.04134 -0.02725 0.07065 0.32811 0.18003 31 1PY 0.02123 0.00831 0.02995 0.24893 -0.34926 32 1PZ -0.02662 -0.01407 -0.02541 -0.26807 0.49483 33 15 H 1S 0.01901 -0.04630 0.00305 -0.03279 0.06439 34 16 H 1S -0.07764 0.01059 -0.02783 -0.04425 0.05449 26 27 28 29 30 26 1PY 0.94102 27 1PZ 0.00664 1.02390 28 13 H 1S -0.37939 -0.56881 0.87854 29 14 C 1S -0.23301 0.24833 -0.04431 1.25238 30 1PX -0.31146 0.60262 -0.04863 -0.03856 0.93855 31 1PY -0.05735 0.14996 -0.03841 -0.03129 -0.00813 32 1PZ 0.19422 0.06827 0.03948 0.03111 0.00414 33 15 H 1S 0.03529 -0.02879 0.09740 0.53841 -0.22557 34 16 H 1S 0.02891 -0.02986 -0.03341 0.53778 -0.06361 31 32 33 34 31 1PY 0.98840 32 1PZ 0.02186 0.98980 33 15 H 1S 0.29529 0.72219 0.89007 34 16 H 1S -0.80854 -0.11945 -0.09306 0.89762 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.25009 2 1PX 0.00000 0.99725 3 1PY 0.00000 0.00000 0.95243 4 1PZ 0.00000 0.00000 0.00000 1.01236 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.89199 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 0.89538 7 4 C 1S 0.00000 1.25009 8 1PX 0.00000 0.00000 0.99725 9 1PY 0.00000 0.00000 0.00000 0.95243 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01236 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 0.89538 12 6 H 1S 0.00000 0.89200 13 7 C 1S 0.00000 0.00000 1.25238 14 1PX 0.00000 0.00000 0.00000 0.93855 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98840 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 0.98980 17 8 H 1S 0.00000 0.89007 18 9 H 1S 0.00000 0.00000 0.89762 19 10 C 1S 0.00000 0.00000 0.00000 1.21557 20 1PX 0.00000 0.00000 0.00000 0.00000 0.98464 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 1PY 0.94101 22 1PZ 0.00000 1.02390 23 11 H 1S 0.00000 0.00000 0.87854 24 12 C 1S 0.00000 0.00000 0.00000 1.21557 25 1PX 0.00000 0.00000 0.00000 0.00000 0.98463 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 1PY 0.94102 27 1PZ 0.00000 1.02390 28 13 H 1S 0.00000 0.00000 0.87854 29 14 C 1S 0.00000 0.00000 0.00000 1.25238 30 1PX 0.00000 0.00000 0.00000 0.00000 0.93855 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 0.98840 32 1PZ 0.00000 0.98980 33 15 H 1S 0.00000 0.00000 0.89007 34 16 H 1S 0.00000 0.00000 0.00000 0.89762 Gross orbital populations: 1 1 1 C 1S 1.25009 2 1PX 0.99725 3 1PY 0.95243 4 1PZ 1.01236 5 2 H 1S 0.89199 6 3 H 1S 0.89538 7 4 C 1S 1.25009 8 1PX 0.99725 9 1PY 0.95243 10 1PZ 1.01236 11 5 H 1S 0.89538 12 6 H 1S 0.89200 13 7 C 1S 1.25238 14 1PX 0.93855 15 1PY 0.98840 16 1PZ 0.98980 17 8 H 1S 0.89007 18 9 H 1S 0.89762 19 10 C 1S 1.21557 20 1PX 0.98464 21 1PY 0.94101 22 1PZ 1.02390 23 11 H 1S 0.87854 24 12 C 1S 1.21557 25 1PX 0.98463 26 1PY 0.94102 27 1PZ 1.02390 28 13 H 1S 0.87854 29 14 C 1S 1.25238 30 1PX 0.93855 31 1PY 0.98840 32 1PZ 0.98980 33 15 H 1S 0.89007 34 16 H 1S 0.89762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212141 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891995 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895380 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212136 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895377 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891996 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 4.169139 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890071 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897616 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165123 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878539 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165122 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 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878540 0.000000 0.000000 0.000000 14 C 0.000000 4.169137 0.000000 0.000000 15 H 0.000000 0.000000 0.890072 0.000000 16 H 0.000000 0.000000 0.000000 0.897616 Mulliken charges: 1 1 C -0.212141 2 H 0.108005 3 H 0.104620 4 C -0.212136 5 H 0.104623 6 H 0.108004 7 C -0.169139 8 H 0.109929 9 H 0.102384 10 C -0.165123 11 H 0.121461 12 C -0.165122 13 H 0.121460 14 C -0.169137 15 H 0.109928 16 H 0.102384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000484 4 C 0.000490 7 C 0.043174 10 C -0.043662 12 C -0.043662 14 C 0.043176 APT charges: 1 1 C -0.129080 2 H 0.052434 3 H 0.064622 4 C -0.129073 5 H 0.064626 6 H 0.052430 7 C -0.032818 8 H 0.044898 9 H 0.067332 10 C -0.168940 11 H 0.101528 12 C -0.168941 13 H 0.101528 14 C -0.032817 15 H 0.044898 16 H 0.067333 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012024 4 C -0.012016 7 C 0.079413 10 C -0.067412 12 C -0.067413 14 C 0.079414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421995988058D+02 E-N=-2.403668686502D+02 KE=-2.140087452400D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.364756 -1.261674 2 O -1.170799 -1.078552 3 O -1.105519 -1.020854 4 O -0.891403 -0.835279 5 O -0.809263 -0.780113 6 O -0.684086 -0.665224 7 O -0.618380 -0.591941 8 O -0.583997 -0.562623 9 O -0.531278 -0.480865 10 O -0.510403 -0.470234 11 O -0.497309 -0.486402 12 O -0.468910 -0.442230 13 O -0.455676 -0.463428 14 O -0.438606 -0.435605 15 O -0.424757 -0.446482 16 O -0.324990 -0.336096 17 O -0.323939 -0.342834 18 V 0.023155 -0.237145 19 V 0.033775 -0.234105 20 V 0.106866 -0.192968 21 V 0.153207 -0.254723 22 V 0.155116 -0.251534 23 V 0.161033 -0.223795 24 V 0.163598 -0.269495 25 V 0.168553 -0.269035 26 V 0.169788 -0.255416 27 V 0.187866 -0.231538 28 V 0.189463 -0.193595 29 V 0.191499 -0.216985 30 V 0.205228 -0.191963 31 V 0.205465 -0.160593 32 V 0.207357 -0.129341 33 V 0.219081 -0.117707 34 V 0.222571 -0.139088 Total kinetic energy from orbitals=-2.140087452400D+01 Exact polarizability: 66.763 0.000 74.362 -8.393 0.000 41.026 Approx polarizability: 55.348 0.000 63.271 -7.301 0.000 28.363 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 --- -956.2353 -1.7397 -0.0809 -0.0032 0.0179 1.8081 Low frequencies --- 2.1506 147.2418 246.6321 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3288574 1.4055539 1.2374320 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 -- -956.2353 147.2418 246.6321 Red. masses -- 6.2257 1.9527 4.8564 Frc consts -- 3.3540 0.0249 0.1740 IR Inten -- 5.6242 0.2692 0.3399 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 2 1 -0.22 -0.06 -0.09 -0.21 0.23 0.29 -0.19 0.27 0.02 3 1 -0.21 -0.06 -0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 4 6 0.29 -0.13 0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 5 1 -0.21 0.06 -0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 6 1 -0.22 0.06 -0.09 0.21 0.23 -0.29 0.20 0.27 -0.02 7 6 -0.31 -0.09 -0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 8 1 0.27 0.08 0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 9 1 -0.08 -0.05 -0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 10 6 0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 11 1 0.12 0.05 0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 12 6 0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 13 1 0.12 -0.05 0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 14 6 -0.31 0.09 -0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 15 1 0.27 -0.08 0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 16 1 -0.08 0.05 -0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 4 5 6 A A A Frequencies -- 272.3910 389.6293 422.1040 Red. masses -- 2.8226 2.8256 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0431 2.4979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 -0.02 0.02 2 1 -0.25 0.00 0.06 0.05 -0.01 0.00 0.20 -0.05 0.02 3 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 0.17 0.04 0.02 4 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 -0.02 -0.02 5 1 -0.03 0.01 0.14 0.07 0.01 0.01 -0.17 0.04 -0.02 6 1 -0.25 0.00 0.06 0.05 0.01 0.00 -0.20 -0.05 -0.02 7 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 0.04 0.00 0.05 8 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 0.28 -0.02 0.12 9 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 -0.09 -0.01 0.07 10 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 0.03 -0.12 11 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 -0.39 0.00 -0.35 12 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 0.03 0.12 13 1 0.38 0.02 0.23 -0.11 0.12 -0.04 0.39 0.00 0.35 14 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 -0.04 0.00 -0.05 15 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 -0.28 -0.02 -0.12 16 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 0.09 -0.01 -0.07 7 8 9 A A A Frequencies -- 506.0016 629.6328 685.4490 Red. masses -- 3.5555 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8480 0.5526 1.2970 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 2 1 0.24 -0.02 0.10 0.03 -0.01 0.00 0.48 -0.11 0.06 3 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 -0.38 0.11 -0.29 4 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 -0.02 0.00 0.05 5 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 -0.38 -0.11 -0.29 6 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 0.48 0.11 0.06 7 6 -0.13 0.00 -0.08 -0.01 0.07 0.07 0.00 0.00 -0.01 8 1 -0.02 0.18 0.02 -0.08 0.48 0.19 -0.01 0.03 -0.01 9 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 -0.05 10 6 0.07 0.02 0.09 -0.11 -0.11 0.12 0.01 0.00 -0.02 11 1 0.25 0.07 0.25 -0.24 -0.03 0.06 0.03 0.00 0.00 12 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 0.01 0.00 -0.02 13 1 -0.25 0.07 -0.25 0.24 -0.03 -0.06 0.03 0.00 0.00 14 6 0.13 0.00 0.08 0.02 0.07 -0.07 0.00 0.00 -0.01 15 1 0.02 0.18 -0.02 0.08 0.48 -0.19 -0.01 -0.03 -0.01 16 1 0.15 -0.01 0.24 -0.13 0.05 0.31 0.00 0.00 -0.05 10 11 12 A A A Frequencies -- 729.4857 816.7617 876.3373 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2721 0.3664 0.3665 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 2 1 -0.01 0.01 0.02 -0.04 -0.02 -0.04 0.09 0.42 0.26 3 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 4 6 0.02 0.00 0.02 0.04 0.01 0.02 0.01 0.00 -0.02 5 1 0.00 0.02 0.02 0.04 0.03 0.04 -0.23 0.42 0.13 6 1 -0.01 -0.01 0.02 0.04 -0.02 0.03 0.09 -0.42 0.26 7 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 8 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 -0.04 0.01 -0.01 9 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 10 6 -0.05 0.00 -0.04 0.07 0.02 0.02 0.01 0.00 0.00 11 1 0.31 0.03 0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 12 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 0.01 0.00 0.00 13 1 0.31 -0.03 0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 14 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 15 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 -0.04 -0.01 -0.01 16 1 0.35 -0.11 0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 916.1947 923.2280 938.4667 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2560 29.2450 0.9498 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 2 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 3 1 0.29 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 4 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 5 1 0.29 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 6 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 7 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 8 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 9 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 10 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 11 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 12 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 13 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 14 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 15 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 16 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 16 17 18 A A A Frequencies -- 984.3560 992.5148 1046.3919 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6406 2.4786 1.3731 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 2 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 3 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 4 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 5 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 6 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 7 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 8 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 9 1 0.15 0.02 0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 10 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 11 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 12 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 13 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 14 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 15 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 16 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 19 20 21 A A A Frequencies -- 1088.5070 1100.6231 1101.1113 Red. masses -- 1.5752 1.2070 1.3600 Frc consts -- 1.0996 0.8615 0.9715 IR Inten -- 0.1024 35.2533 0.0476 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.01 -0.04 0.00 -0.02 -0.08 -0.01 -0.02 2 1 -0.20 -0.01 -0.04 0.35 0.11 0.11 0.30 0.04 0.07 3 1 -0.12 -0.04 -0.06 0.31 0.09 0.15 0.27 0.10 0.13 4 6 -0.04 0.01 -0.01 -0.04 0.00 -0.02 0.08 -0.01 0.02 5 1 0.12 -0.04 0.06 0.31 -0.09 0.15 -0.28 0.10 -0.13 6 1 0.20 -0.01 0.04 0.35 -0.11 0.11 -0.31 0.04 -0.08 7 6 0.04 -0.09 0.05 -0.06 -0.02 -0.04 -0.05 -0.06 -0.02 8 1 -0.37 0.22 0.02 0.34 0.05 0.11 0.24 0.18 0.15 9 1 0.21 -0.11 -0.36 0.27 0.04 0.12 0.38 0.00 -0.02 10 6 0.01 0.06 -0.08 0.00 -0.01 0.02 0.02 0.04 -0.02 11 1 0.01 0.21 0.02 -0.01 -0.05 -0.01 0.00 0.14 0.04 12 6 -0.01 0.06 0.08 0.00 0.01 0.02 -0.02 0.04 0.02 13 1 -0.01 0.21 -0.02 -0.01 0.05 -0.01 0.00 0.14 -0.04 14 6 -0.04 -0.09 -0.05 -0.06 0.02 -0.04 0.05 -0.06 0.02 15 1 0.37 0.22 -0.02 0.33 -0.05 0.10 -0.24 0.19 -0.15 16 1 -0.21 -0.11 0.36 0.26 -0.04 0.12 -0.38 0.00 0.01 22 23 24 A A A Frequencies -- 1170.6400 1208.3182 1268.0150 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 3 1 0.13 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 6 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 7 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 8 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 9 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 10 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 11 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 12 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 13 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 14 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 15 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 16 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 25 26 27 A A A Frequencies -- 1353.6937 1370.8624 1393.0719 Red. masses -- 1.1965 1.2489 1.1026 Frc consts -- 1.2918 1.3828 1.2607 IR Inten -- 0.0219 0.4080 0.7289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 2 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 0.07 -0.16 -0.09 3 1 0.08 0.39 -0.16 0.02 -0.25 0.17 -0.02 -0.17 0.12 4 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 5 1 0.08 -0.39 -0.16 0.02 0.25 0.17 0.02 -0.17 -0.12 6 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 -0.07 -0.16 0.09 7 6 -0.02 0.02 0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 8 1 -0.16 0.19 0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 9 1 -0.10 0.03 0.11 -0.08 0.04 0.22 0.22 -0.03 -0.40 10 6 0.04 0.02 -0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 11 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 0.03 -0.13 -0.03 12 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 13 1 0.09 0.13 -0.10 0.14 0.18 -0.13 -0.03 -0.13 0.03 14 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 15 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 -0.13 -0.40 0.10 16 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 -0.22 -0.03 0.40 28 29 30 A A A Frequencies -- 1395.6025 1484.0971 1540.6065 Red. masses -- 1.1157 1.8383 3.7962 Frc consts -- 1.2803 2.3856 5.3087 IR Inten -- 0.2955 0.9728 3.6779 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 2 1 -0.16 0.37 0.22 -0.08 0.04 0.04 0.28 -0.12 -0.18 3 1 0.03 0.36 -0.27 -0.05 0.04 -0.10 0.08 -0.11 0.33 4 6 -0.01 -0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 5 1 -0.03 0.36 0.27 -0.05 -0.04 -0.10 0.08 0.11 0.33 6 1 0.16 0.37 -0.22 -0.08 -0.04 0.04 0.28 0.12 -0.18 7 6 -0.01 0.01 0.01 0.08 -0.08 -0.11 0.06 0.04 0.01 8 1 0.08 -0.17 -0.04 -0.03 0.42 0.07 -0.19 -0.02 -0.08 9 1 0.10 -0.01 -0.17 -0.20 -0.03 0.43 -0.21 0.00 0.09 10 6 -0.01 0.01 0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 11 1 0.02 -0.06 -0.02 -0.09 0.07 0.12 -0.12 0.05 0.06 12 6 0.01 0.01 -0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 13 1 -0.02 -0.06 0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.06 14 6 0.01 0.01 -0.01 0.08 0.08 -0.11 0.06 -0.04 0.01 15 1 -0.08 -0.17 0.04 -0.03 -0.42 0.07 -0.19 0.02 -0.08 16 1 -0.10 -0.01 0.17 -0.20 0.03 0.43 -0.21 0.00 0.09 31 32 33 A A A Frequencies -- 1689.7231 1720.4382 3144.6581 Red. masses -- 6.6524 8.8676 1.0978 Frc consts -- 11.1908 15.4645 6.3963 IR Inten -- 3.8895 0.0622 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 2 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.38 3 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 0.25 -0.26 -0.34 4 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 5 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.25 -0.26 0.34 6 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 7 6 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 8 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.17 9 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.09 0.01 10 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 11 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.04 -0.06 12 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 13 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 14 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 15 1 -0.06 0.21 0.09 0.12 -0.18 0.01 0.05 -0.06 -0.17 16 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.09 -0.01 34 35 36 A A A Frequencies -- 3149.1865 3150.6567 3174.1995 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5812 IR Inten -- 3.0275 0.7792 7.6412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 -0.01 -0.06 2 1 0.00 -0.02 0.02 -0.02 -0.08 0.12 -0.05 -0.22 0.33 3 1 -0.02 0.03 0.04 -0.08 0.08 0.11 -0.28 0.30 0.40 4 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 0.01 -0.06 5 1 -0.02 -0.03 0.04 0.08 0.09 -0.11 -0.28 -0.30 0.40 6 1 0.00 0.02 0.02 0.02 -0.08 -0.12 -0.05 0.22 0.33 7 6 -0.01 -0.04 0.04 0.01 0.03 -0.04 0.00 0.00 0.00 8 1 0.16 0.18 -0.52 -0.14 -0.16 0.46 0.00 0.00 0.01 9 1 -0.04 0.30 -0.02 0.04 -0.28 0.02 0.01 -0.05 0.01 10 6 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 11 1 -0.14 -0.13 0.18 0.19 0.17 -0.24 0.04 0.03 -0.05 12 6 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 13 1 -0.14 0.13 0.18 -0.19 0.17 0.24 0.03 -0.03 -0.04 14 6 -0.01 0.04 0.04 -0.01 0.03 0.04 0.00 0.00 0.00 15 1 0.16 -0.18 -0.52 0.14 -0.16 -0.45 0.00 0.00 0.01 16 1 -0.04 -0.30 -0.02 -0.04 -0.28 -0.02 0.01 0.05 0.01 37 38 39 A A A Frequencies -- 3174.5957 3183.4617 3187.2164 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2883 IR Inten -- 12.3779 42.2226 18.2763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 2 1 0.00 -0.01 0.03 -0.01 -0.02 0.04 -0.09 -0.28 0.49 3 1 0.00 0.00 0.00 0.05 -0.05 -0.07 0.19 -0.18 -0.29 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 5 1 0.00 0.00 0.00 0.05 0.05 -0.07 0.19 0.18 -0.29 6 1 0.00 -0.01 -0.02 -0.01 0.02 0.04 -0.09 0.28 0.49 7 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 8 1 -0.08 -0.08 0.25 0.07 0.07 -0.22 -0.02 -0.03 0.06 9 1 0.03 -0.21 0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 10 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 11 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 -0.04 -0.04 0.06 12 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 13 1 0.33 -0.29 -0.42 0.35 -0.31 -0.45 -0.04 0.04 0.06 14 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 15 1 0.08 -0.08 -0.25 0.07 -0.07 -0.22 -0.02 0.03 0.06 16 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 -0.01 -0.07 -0.01 40 41 42 A A A Frequencies -- 3195.8963 3197.8603 3198.5525 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3561 6.3320 IR Inten -- 2.1454 4.4136 40.7511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 2 1 -0.05 -0.17 0.29 0.01 0.03 -0.05 0.06 0.19 -0.34 3 1 0.14 -0.14 -0.21 -0.04 0.04 0.06 -0.18 0.18 0.27 4 6 0.01 0.03 0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 5 1 -0.14 -0.14 0.21 -0.04 -0.04 0.06 0.18 0.18 -0.27 6 1 0.05 -0.16 -0.29 0.01 -0.03 -0.05 -0.06 0.19 0.34 7 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 8 1 -0.07 -0.11 0.25 -0.08 -0.12 0.29 -0.06 -0.09 0.21 9 1 -0.05 0.46 -0.07 -0.06 0.61 -0.09 -0.04 0.37 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 14 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 -0.01 -0.02 0.01 15 1 0.07 -0.11 -0.25 -0.08 0.12 0.29 0.06 -0.09 -0.21 16 1 0.05 0.46 0.07 -0.06 -0.61 -0.09 0.04 0.37 0.05 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 412.37936 467.75025 735.38706 X 0.99964 0.00001 -0.02693 Y -0.00001 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37641 3.85834 2.45414 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.8 (Joules/Mol) 88.86849 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.85 354.85 391.91 560.59 607.31 (Kelvin) 728.02 905.90 986.21 1049.57 1175.14 1260.85 1318.20 1328.32 1350.24 1416.27 1428.01 1505.52 1566.12 1583.55 1584.25 1684.29 1738.50 1824.39 1947.66 1972.36 2004.32 2007.96 2135.28 2216.59 2431.13 2475.32 4524.46 4530.97 4533.09 4566.96 4567.53 4580.29 4585.69 4598.18 4601.00 4602.00 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207852D-51 -51.682245 -119.002768 Total V=0 0.287562D+14 13.458731 30.989874 Vib (Bot) 0.527470D-64 -64.277802 -148.005110 Vib (Bot) 1 0.137820D+01 0.139313 0.320780 Vib (Bot) 2 0.792603D+00 -0.100944 -0.232432 Vib (Bot) 3 0.708633D+00 -0.149579 -0.344418 Vib (Bot) 4 0.460896D+00 -0.336397 -0.774582 Vib (Bot) 5 0.415316D+00 -0.381621 -0.878715 Vib (Bot) 6 0.323073D+00 -0.490699 -1.129876 Vib (V=0) 0.729750D+01 0.863174 1.987532 Vib (V=0) 1 0.196610D+01 0.293605 0.676051 Vib (V=0) 2 0.143713D+01 0.157497 0.362651 Vib (V=0) 3 0.136727D+01 0.135855 0.312817 Vib (V=0) 4 0.118002D+01 0.071889 0.165530 Vib (V=0) 5 0.114999D+01 0.060694 0.139754 Vib (V=0) 6 0.109530D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129760 11.811709 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001017 -0.000001493 -0.000000047 2 1 0.000000311 0.000000170 -0.000000055 3 1 0.000000328 -0.000000182 -0.000000165 4 6 -0.000001172 0.000002279 -0.000001636 5 1 0.000001842 -0.000000115 0.000000238 6 1 0.000001018 -0.000000873 0.000001481 7 6 0.000001918 -0.000000323 0.000000319 8 1 -0.000000603 -0.000000063 0.000000127 9 1 -0.000000135 -0.000000005 0.000000100 10 6 -0.000000438 0.000001372 -0.000000423 11 1 -0.000000060 0.000000017 0.000000218 12 6 -0.000002122 -0.000001882 -0.000001046 13 1 -0.000000068 0.000000115 0.000000193 14 6 0.000001613 0.000000543 0.000000749 15 1 -0.000000968 0.000000195 0.000000028 16 1 -0.000000446 0.000000245 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002279 RMS 0.000000921 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 --- -0.35509 0.00161 0.00704 0.00977 0.01280 Eigenvalues --- 0.01393 0.02327 0.02439 0.02671 0.03142 Eigenvalues --- 0.03318 0.03541 0.03707 0.04010 0.05434 Eigenvalues --- 0.06451 0.06516 0.07123 0.08943 0.10270 Eigenvalues --- 0.11182 0.12472 0.13680 0.15350 0.15545 Eigenvalues --- 0.16691 0.19390 0.25937 0.29739 0.34687 Eigenvalues --- 0.44190 0.57246 0.59245 0.72313 0.76315 Eigenvalues --- 0.84048 0.85906 0.88518 1.11396 1.18745 Eigenvalues --- 1.39590 1.41828 Eigenvalue 1 is -3.55D-01 should be greater than 0.000000 Eigenvector: X14 X7 X1 X4 Y4 1 0.43579 0.43579 -0.43217 -0.43217 0.17211 Y1 Z4 Z1 Z14 Z7 1 -0.17209 0.16958 0.16957 -0.12852 -0.12849 Angle between quadratic step and forces= 80.17 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.75142 0.00000 0.00000 -0.00002 -0.00002 2.75140 Y1 -1.30674 0.00000 0.00000 -0.00001 -0.00001 -1.30675 Z1 -0.47631 0.00000 0.00000 -0.00005 -0.00005 -0.47636 X2 2.45801 0.00000 0.00000 -0.00006 -0.00006 2.45794 Y2 -2.34610 0.00000 0.00000 0.00007 0.00007 -2.34603 Z2 -2.25164 0.00000 0.00000 -0.00009 -0.00009 -2.25173 X3 3.78089 0.00000 0.00000 0.00000 0.00000 3.78089 Y3 -2.34597 0.00000 0.00000 -0.00009 -0.00008 -2.34605 Z3 1.00115 0.00000 0.00000 -0.00011 -0.00011 1.00104 X4 2.75145 0.00000 0.00000 0.00003 0.00003 2.75148 Y4 1.30659 0.00000 0.00000 0.00000 0.00000 1.30658 Z4 -0.47641 0.00000 0.00000 0.00005 0.00005 -0.47636 X5 3.78099 0.00000 0.00000 0.00005 0.00004 3.78103 Y5 2.34592 0.00000 0.00000 -0.00009 -0.00009 2.34582 Z5 1.00093 0.00000 0.00000 0.00011 0.00011 1.00104 X6 2.45799 0.00000 0.00000 0.00009 0.00009 2.45808 Y6 2.34581 0.00000 0.00000 0.00007 0.00007 2.34588 Z6 -2.25182 0.00000 0.00000 0.00009 0.00009 -2.25172 X7 -0.72522 0.00000 0.00000 0.00003 0.00003 -0.72520 Y7 -2.67255 0.00000 0.00000 0.00002 0.00002 -2.67254 Z7 0.96805 0.00000 0.00000 0.00002 0.00002 0.96807 X8 -0.16900 0.00000 0.00000 0.00002 0.00002 -0.16898 Y8 -1.97921 0.00000 0.00000 0.00004 0.00004 -1.97917 Z8 2.84872 0.00000 0.00000 0.00001 0.00001 2.84873 X9 -0.51461 0.00000 0.00000 0.00002 0.00002 -0.51459 Y9 -4.72092 0.00000 0.00000 0.00001 0.00001 -4.72091 Z9 0.69957 0.00000 0.00000 0.00006 0.00005 0.69963 X10 -2.37181 0.00000 0.00000 0.00000 0.00000 -2.37181 Y10 -1.32034 0.00000 0.00000 -0.00001 -0.00001 -1.32035 Z10 -0.54170 0.00000 0.00000 0.00002 0.00002 -0.54168 X11 -3.48300 0.00000 0.00000 -0.00001 -0.00001 -3.48301 Y11 -2.31039 0.00000 0.00000 -0.00004 -0.00004 -2.31043 Z11 -1.99791 0.00000 0.00000 0.00004 0.00004 -1.99786 X12 -2.37172 0.00000 0.00000 -0.00002 -0.00002 -2.37173 Y12 1.32051 0.00000 0.00000 -0.00001 -0.00002 1.32049 Z12 -0.54167 0.00000 0.00000 -0.00002 -0.00002 -0.54168 X13 -3.48285 0.00000 0.00000 -0.00002 -0.00002 -3.48287 Y13 2.31068 0.00000 0.00000 -0.00004 -0.00004 2.31064 Z13 -1.99784 0.00000 0.00000 -0.00003 -0.00003 -1.99786 X14 -0.72502 0.00000 0.00000 -0.00002 -0.00002 -0.72504 Y14 2.67256 0.00000 0.00000 0.00002 0.00002 2.67258 Z14 0.96811 0.00000 0.00000 -0.00003 -0.00003 0.96808 X15 -0.16881 0.00000 0.00000 -0.00005 -0.00005 -0.16886 Y15 1.97912 0.00000 0.00000 0.00005 0.00005 1.97918 Z15 2.84874 0.00000 0.00000 -0.00001 -0.00001 2.84873 X16 -0.51427 0.00000 0.00000 -0.00004 -0.00004 -0.51431 Y16 4.72092 0.00000 0.00000 0.00001 0.00001 4.72094 Z16 0.69970 0.00000 0.00000 -0.00007 -0.00007 0.69963 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000114 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-2.179377D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RAM1|ZDO|C6H10|ETZ13|28-Jan-2016|0 ||# freq ram1 geom=connectivity pop=full gfprint||Title Card Required| |0,1|C,1.45599137,-0.69149759,-0.25205483|H,1.30072055,-1.24150095,-1. 19151613|H,2.00076209,-1.24143277,0.52978567|C,1.45600668,0.69141616,- 0.25210667|H,2.00081364,1.24140563,0.52966921|H,1.30071298,1.24134801, -1.19160973|C,-0.38377146,-1.41425318,0.51227081|H,-0.08943207,-1.0473 5524,1.50747712|H,-0.27232102,-2.49820202,0.37019845|C,-1.25510927,-0. 69869452,-0.28665622|H,-1.84312554,-1.22260686,-1.05724621|C,-1.255058 26,0.69878333,-0.28663742|H,-1.84304318,1.22275815,-1.05720879|C,-0.38 366148,1.41425809,0.51230019|H,-0.08933147,1.04730781,1.50749084|H,-0. 27214147,2.49820451,0.37026441||Version=EM64W-G09RevD.01|State=1-A|HF= 0.1116546|RMSD=6.139e-009|RMSF=9.214e-007|ZeroPoint=0.141621|Thermal=0 .147798|Dipole=0.2148173,0.0000056,0.0498033|DipoleDeriv=-0.1985193,0. 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