Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7080. 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 02-Mar-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\DA1_TS_OPT_AM14.chk Default route: MaxDisk=10GB --------------------------------------------- # opt=(calcfc,ts) freq ram1 geom=connectivity --------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25515 0.69867 -0.28665 C 0.38386 1.4141 0.51233 C 0.38364 -1.41424 0.51229 C 1.25505 -0.69881 -0.28668 H 1.84317 1.22259 -1.05723 H 1.843 -1.22277 -1.05728 C -1.45592 0.69159 -0.25209 H -2.00078 1.2417 0.52955 H -1.30048 1.24144 -1.19162 C -1.45613 -0.69134 -0.25208 H -2.00091 -1.2413 0.52973 H -1.30086 -1.2413 -1.19158 H 0.27209 -2.4982 0.37039 H 0.27234 2.49807 0.37047 H 0.08913 -1.04719 1.50739 H 0.08939 1.04709 1.50746 Add virtual bond connecting atoms C7 and C2 Dist= 4.00D+00. Add virtual bond connecting atoms C10 and C3 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1192 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.1193 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1795 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6501 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3928 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 99.3414 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.0048 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.2505 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 101.6324 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 88.8642 calculate D2E/DX2 analytically ! ! A9 A(14,2,16) 114.7366 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 99.3398 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.0036 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 121.2492 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 101.6404 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 88.8567 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 114.7397 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.1825 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 118.3926 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.6476 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 90.1837 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 90.8596 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.9415 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 115.2773 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 119.9947 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 120.0031 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.9356 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 90.1751 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 90.8581 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 119.9962 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 120.0062 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 115.2798 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.7696 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.0964 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.6077 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 109.9676 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 0.6407 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.6551 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0009 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.8642 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.8635 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0015 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 174.0543 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -70.6622 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 51.8477 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -62.4906 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 52.793 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 175.3029 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 52.5478 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) 167.8313 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,10) -69.6588 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,1) 59.7679 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,6) -109.972 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,1) 169.1029 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) -0.6369 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) -34.5992 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) 155.661 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -51.8374 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,11) -174.0404 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,12) 70.6738 calculate D2E/DX2 analytically ! ! D29 D(13,3,10,7) -175.2933 calculate D2E/DX2 analytically ! ! D30 D(13,3,10,11) 62.5037 calculate D2E/DX2 analytically ! ! D31 D(13,3,10,12) -52.7822 calculate D2E/DX2 analytically ! ! D32 D(15,3,10,7) 69.6663 calculate D2E/DX2 analytically ! ! D33 D(15,3,10,11) -52.5368 calculate D2E/DX2 analytically ! ! D34 D(15,3,10,12) -167.8226 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,3) -0.0041 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,11) 102.3015 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,12) -103.1748 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,3) -102.3238 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) -0.0182 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 154.5055 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,3) 103.1709 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -154.5235 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) 0.0002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255151 0.698672 -0.286648 2 6 0 0.383859 1.414102 0.512333 3 6 0 0.383643 -1.414241 0.512288 4 6 0 1.255045 -0.698805 -0.286683 5 1 0 1.843166 1.222586 -1.057234 6 1 0 1.843004 -1.222769 -1.057283 7 6 0 -1.455916 0.691594 -0.252089 8 1 0 -2.000783 1.241698 0.529549 9 1 0 -1.300477 1.241437 -1.191624 10 6 0 -1.456129 -0.691343 -0.252080 11 1 0 -2.000913 -1.241297 0.529732 12 1 0 -1.300860 -1.241298 -1.191579 13 1 0 0.272092 -2.498200 0.370389 14 1 0 0.272337 2.498069 0.370472 15 1 0 0.089132 -1.047189 1.507390 16 1 0 0.089386 1.047088 1.507456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381796 0.000000 3 C 2.421203 2.828343 0.000000 4 C 1.397477 2.421109 1.381863 0.000000 5 H 1.101840 2.151696 3.398009 2.152064 0.000000 6 H 2.152065 3.397924 2.151732 1.101843 2.445355 7 C 2.711296 2.119229 2.898757 3.046919 3.437172 8 H 3.400318 2.390928 3.569285 3.877138 4.158628 9 H 2.764925 2.402139 3.576619 3.333789 3.146571 10 C 3.047027 2.898755 2.119340 2.711405 3.898300 11 H 3.877101 3.569115 2.390883 3.400308 4.833852 12 H 3.334003 3.576694 2.402212 2.765101 3.996708 13 H 3.408532 3.916471 1.098884 2.153082 4.283763 14 H 2.153035 1.098884 3.916461 3.408456 2.476430 15 H 2.761558 2.671134 1.100769 2.167815 3.847832 16 H 2.167766 1.100765 2.671158 2.761492 3.111941 6 7 8 9 10 6 H 0.000000 7 C 3.898204 0.000000 8 H 4.833873 1.100206 0.000000 9 H 3.996477 1.099643 1.858189 0.000000 10 C 3.437302 1.382937 2.155050 2.154671 0.000000 11 H 4.158685 2.155072 2.482995 3.101233 1.100213 12 H 3.146786 2.154705 3.101200 2.482735 1.099644 13 H 2.476436 3.680798 4.379284 4.347153 2.576616 14 H 4.283703 2.576391 2.602085 2.548139 3.680695 15 H 3.111984 2.916557 3.250065 3.801776 2.368585 16 H 3.847767 2.368614 2.315811 3.042125 2.916629 11 12 13 14 15 11 H 0.000000 12 H 1.858221 0.000000 13 H 2.602258 2.548279 0.000000 14 H 4.379028 4.347162 4.996269 0.000000 15 H 2.315552 3.042070 1.852479 3.727600 0.000000 16 H 3.249923 3.801879 3.727649 1.852444 2.094277 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 -1.255150 -0.698673 -0.286648 2 6 0 -0.383857 -1.414102 0.512333 3 6 0 -0.383645 1.414241 0.512288 4 6 0 -1.255046 0.698804 -0.286683 5 1 0 -1.843165 -1.222588 -1.057234 6 1 0 -1.843005 1.222767 -1.057283 7 6 0 1.455917 -0.691592 -0.252089 8 1 0 2.000784 -1.241696 0.529549 9 1 0 1.300478 -1.241436 -1.191624 10 6 0 1.456128 0.691345 -0.252080 11 1 0 2.000912 1.241299 0.529732 12 1 0 1.300859 1.241299 -1.191579 13 1 0 -0.272095 2.498200 0.370389 14 1 0 -0.272334 -2.498069 0.370472 15 1 0 -0.089133 1.047189 1.507390 16 1 0 -0.089385 -1.047088 1.507456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766297 3.8582179 2.4541791 Standard basis: VSTO-6G (5D, 7F) 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 142.2001464263 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) = 0.111654662866 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 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= 48 RMS=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.02D-04 Max=7.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.77D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.72D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.20D-07 Max=5.54D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 -- -1.36477 -1.17080 -1.10552 -0.89141 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20522 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165117 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169128 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169161 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165111 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878531 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878536 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 4.212151 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895371 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892005 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212149 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895372 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891993 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897611 0.000000 0.000000 0.000000 14 H 0.000000 0.897620 0.000000 0.000000 15 H 0.000000 0.000000 0.890071 0.000000 16 H 0.000000 0.000000 0.000000 0.890073 Mulliken charges: 1 1 C -0.165117 2 C -0.169128 3 C -0.169161 4 C -0.165111 5 H 0.121469 6 H 0.121464 7 C -0.212151 8 H 0.104629 9 H 0.107995 10 C -0.212149 11 H 0.104628 12 H 0.108007 13 H 0.102389 14 H 0.102380 15 H 0.109929 16 H 0.109927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043648 2 C 0.043179 3 C 0.043156 4 C -0.043647 7 C 0.000473 10 C 0.000486 APT charges: 1 1 C -0.165117 2 C -0.169128 3 C -0.169161 4 C -0.165111 5 H 0.121469 6 H 0.121464 7 C -0.212151 8 H 0.104629 9 H 0.107995 10 C -0.212149 11 H 0.104628 12 H 0.108007 13 H 0.102389 14 H 0.102380 15 H 0.109929 16 H 0.109927 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043648 2 C 0.043179 3 C 0.043156 4 C -0.043647 7 C 0.000473 10 C 0.000486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5461 Y= 0.0000 Z= 0.1265 Tot= 0.5606 N-N= 1.422001464263D+02 E-N=-2.403678659871D+02 KE=-2.140090160371D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.346 0.002 63.267 7.305 0.000 28.363 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029662 -0.000016955 -0.000030081 2 6 -0.000041039 0.000057214 0.000041512 3 6 0.000011730 -0.000000941 -0.000005922 4 6 -0.000006888 -0.000040659 0.000010033 5 1 0.000000676 0.000003574 0.000000881 6 1 -0.000001677 -0.000002702 0.000003718 7 6 -0.000023293 -0.000050020 -0.000026330 8 1 0.000005607 -0.000000727 0.000010586 9 1 0.000000692 0.000003035 0.000002952 10 6 -0.000001002 0.000041718 -0.000010331 11 1 -0.000001772 0.000004999 -0.000000916 12 1 0.000000952 -0.000000161 0.000007689 13 1 0.000002665 0.000001510 -0.000007003 14 1 0.000006926 0.000005118 -0.000005530 15 1 0.000011154 -0.000002117 0.000002616 16 1 0.000005606 -0.000002887 0.000006126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057214 RMS 0.000018808 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060720 RMS 0.000010054 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09591 0.00173 0.01117 0.01186 0.01222 Eigenvalues --- 0.01774 0.02022 0.02445 0.02948 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08098 0.10013 0.11567 Eigenvalues --- 0.11660 0.13409 0.15903 0.34582 0.34605 Eigenvalues --- 0.34658 0.34681 0.35459 0.36051 0.36505 Eigenvalues --- 0.36920 0.37148 0.37438 0.46858 0.60909 Eigenvalues --- 0.61222 0.72716 Eigenvectors required to have negative eigenvalues: R4 R8 D40 D42 R14 1 0.57802 0.57795 0.17506 -0.17504 -0.15641 D3 D24 D6 D25 R2 1 -0.15252 0.15251 -0.14059 0.14058 0.13470 RFO step: Lambda0=3.992238290D-09 Lambda=-3.99428965D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011684 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61122 0.00006 0.00000 0.00012 0.00012 2.61134 R2 2.64085 0.00003 0.00000 0.00000 0.00000 2.64085 R3 2.08217 0.00000 0.00000 0.00000 0.00000 2.08218 R4 4.00476 0.00002 0.00000 0.00007 0.00007 4.00483 R5 2.07659 0.00001 0.00000 0.00000 0.00000 2.07659 R6 2.08014 0.00001 0.00000 0.00000 0.00000 2.08015 R7 2.61134 -0.00002 0.00000 0.00000 0.00000 2.61134 R8 4.00497 0.00002 0.00000 -0.00014 -0.00014 4.00483 R9 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R10 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R11 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R12 2.07909 0.00000 0.00000 0.00002 0.00002 2.07911 R13 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R14 2.61337 -0.00003 0.00000 -0.00004 -0.00004 2.61333 R15 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R16 2.07803 -0.00001 0.00000 -0.00001 -0.00001 2.07801 A1 2.11498 0.00000 0.00000 0.00009 0.00009 2.11507 A2 2.08829 -0.00001 0.00000 -0.00009 -0.00009 2.08820 A3 2.06634 0.00000 0.00000 0.00000 0.00000 2.06635 A4 1.73383 -0.00002 0.00000 -0.00004 -0.00004 1.73379 A5 2.09448 0.00000 0.00000 -0.00010 -0.00010 2.09438 A6 2.11622 -0.00001 0.00000 -0.00007 -0.00007 2.11615 A7 1.77382 0.00001 0.00000 0.00010 0.00010 1.77392 A8 1.55097 0.00001 0.00000 0.00010 0.00010 1.55107 A9 2.00253 0.00000 0.00000 0.00011 0.00011 2.00265 A10 1.73381 -0.00001 0.00000 -0.00001 -0.00001 1.73379 A11 2.09446 0.00000 0.00000 -0.00008 -0.00008 2.09438 A12 2.11620 0.00000 0.00000 -0.00005 -0.00005 2.11615 A13 1.77396 0.00001 0.00000 -0.00004 -0.00004 1.77392 A14 1.55084 0.00001 0.00000 0.00023 0.00023 1.55107 A15 2.00259 0.00000 0.00000 0.00006 0.00006 2.00265 A16 2.11503 0.00000 0.00000 0.00003 0.00003 2.11507 A17 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A18 2.08824 0.00000 0.00000 -0.00004 -0.00004 2.08820 A19 1.57400 -0.00001 0.00000 -0.00013 -0.00013 1.57387 A20 1.58580 0.00000 0.00000 -0.00002 -0.00002 1.58578 A21 1.91884 0.00001 0.00000 0.00000 0.00000 1.91884 A22 2.01197 0.00000 0.00000 0.00002 0.00002 2.01199 A23 2.09430 0.00000 0.00000 -0.00006 -0.00006 2.09424 A24 2.09445 0.00000 0.00000 0.00010 0.00010 2.09455 A25 1.91874 0.00002 0.00000 0.00010 0.00010 1.91884 A26 1.57385 0.00000 0.00000 0.00002 0.00002 1.57387 A27 1.58577 -0.00001 0.00000 0.00001 0.00001 1.58578 A28 2.09433 -0.00001 0.00000 -0.00009 -0.00009 2.09424 A29 2.09450 0.00000 0.00000 0.00005 0.00005 2.09455 A30 2.01201 0.00000 0.00000 -0.00002 -0.00002 2.01199 D1 -1.04318 0.00000 0.00000 0.00009 0.00009 -1.04308 D2 -2.95129 0.00000 0.00000 0.00003 0.00003 -2.95126 D3 0.60402 0.00000 0.00000 0.00017 0.00017 0.60419 D4 1.91930 0.00000 0.00000 0.00010 0.00010 1.91940 D5 0.01118 0.00000 0.00000 0.00005 0.00005 0.01123 D6 -2.71669 0.00000 0.00000 0.00018 0.00018 -2.71651 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.96469 -0.00001 0.00000 -0.00002 -0.00002 2.96467 D9 -2.96468 0.00000 0.00000 0.00001 0.00001 -2.96467 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 3.03782 -0.00001 0.00000 -0.00029 -0.00029 3.03753 D12 -1.23329 -0.00001 0.00000 -0.00027 -0.00027 -1.23356 D13 0.90491 0.00000 0.00000 -0.00017 -0.00017 0.90475 D14 -1.09067 -0.00001 0.00000 -0.00038 -0.00038 -1.09105 D15 0.92141 -0.00001 0.00000 -0.00036 -0.00036 0.92105 D16 3.05961 0.00000 0.00000 -0.00025 -0.00025 3.05936 D17 0.91713 0.00000 0.00000 -0.00023 -0.00023 0.91690 D18 2.92921 0.00000 0.00000 -0.00021 -0.00021 2.92900 D19 -1.21578 0.00000 0.00000 -0.00011 -0.00011 -1.21588 D20 1.04315 0.00000 0.00000 -0.00006 -0.00006 1.04308 D21 -1.91937 0.00000 0.00000 -0.00003 -0.00003 -1.91940 D22 2.95140 0.00000 0.00000 -0.00015 -0.00015 2.95126 D23 -0.01112 0.00000 0.00000 -0.00011 -0.00011 -0.01123 D24 -0.60387 -0.00001 0.00000 -0.00032 -0.00032 -0.60419 D25 2.71680 -0.00001 0.00000 -0.00028 -0.00028 2.71651 D26 -0.90473 0.00000 0.00000 -0.00001 -0.00001 -0.90475 D27 -3.03758 0.00000 0.00000 0.00005 0.00005 -3.03753 D28 1.23349 0.00000 0.00000 0.00007 0.00007 1.23356 D29 -3.05945 0.00000 0.00000 0.00009 0.00009 -3.05936 D30 1.09089 0.00000 0.00000 0.00015 0.00015 1.09105 D31 -0.92122 0.00000 0.00000 0.00017 0.00017 -0.92105 D32 1.21591 0.00000 0.00000 -0.00002 -0.00002 1.21588 D33 -0.91694 0.00000 0.00000 0.00004 0.00004 -0.91690 D34 -2.92906 0.00000 0.00000 0.00006 0.00006 -2.92900 D35 -0.00007 -0.00001 0.00000 0.00007 0.00007 0.00000 D36 1.78550 0.00000 0.00000 0.00012 0.00012 1.78562 D37 -1.80074 -0.00001 0.00000 -0.00003 -0.00003 -1.80077 D38 -1.78589 0.00000 0.00000 0.00027 0.00027 -1.78562 D39 -0.00032 0.00001 0.00000 0.00032 0.00032 0.00000 D40 2.69663 0.00000 0.00000 0.00016 0.00016 2.69679 D41 1.80067 -0.00001 0.00000 0.00010 0.00010 1.80077 D42 -2.69694 0.00000 0.00000 0.00015 0.00015 -2.69679 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000424 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.797533D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1192 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,10) 2.1193 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1002 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0996 -DE/DX = 0.0 ! ! R14 R(7,10) 1.3829 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1002 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1795 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6501 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3928 -DE/DX = 0.0 ! ! A4 A(1,2,7) 99.3414 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.0048 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.2505 -DE/DX = 0.0 ! ! A7 A(7,2,14) 101.6324 -DE/DX = 0.0 ! ! A8 A(7,2,16) 88.8642 -DE/DX = 0.0 ! ! A9 A(14,2,16) 114.7366 -DE/DX = 0.0 ! ! A10 A(4,3,10) 99.3398 -DE/DX = 0.0 ! ! A11 A(4,3,13) 120.0036 -DE/DX = 0.0 ! ! A12 A(4,3,15) 121.2492 -DE/DX = 0.0 ! ! A13 A(10,3,13) 101.6404 -DE/DX = 0.0 ! ! A14 A(10,3,15) 88.8567 -DE/DX = 0.0 ! ! A15 A(13,3,15) 114.7397 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.1825 -DE/DX = 0.0 ! ! A17 A(1,4,6) 118.3926 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6476 -DE/DX = 0.0 ! ! A19 A(2,7,8) 90.1837 -DE/DX = 0.0 ! ! A20 A(2,7,9) 90.8596 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.9415 -DE/DX = 0.0 ! ! A22 A(8,7,9) 115.2773 -DE/DX = 0.0 ! ! A23 A(8,7,10) 119.9947 -DE/DX = 0.0 ! ! A24 A(9,7,10) 120.0031 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.9356 -DE/DX = 0.0 ! ! A26 A(3,10,11) 90.1751 -DE/DX = 0.0 ! ! A27 A(3,10,12) 90.8581 -DE/DX = 0.0 ! ! A28 A(7,10,11) 119.9962 -DE/DX = 0.0 ! ! A29 A(7,10,12) 120.0062 -DE/DX = 0.0 ! ! A30 A(11,10,12) 115.2798 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.7696 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.0964 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.6077 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 109.9676 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 0.6407 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.6551 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.8642 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.8635 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0015 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 174.0543 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -70.6622 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 51.8477 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -62.4906 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 52.793 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 175.3029 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 52.5478 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) 167.8313 -DE/DX = 0.0 ! ! D19 D(16,2,7,10) -69.6588 -DE/DX = 0.0 ! ! D20 D(10,3,4,1) 59.7679 -DE/DX = 0.0 ! ! D21 D(10,3,4,6) -109.972 -DE/DX = 0.0 ! ! D22 D(13,3,4,1) 169.1029 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -0.6369 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) -34.5992 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 155.661 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -51.8374 -DE/DX = 0.0 ! ! D27 D(4,3,10,11) -174.0404 -DE/DX = 0.0 ! ! D28 D(4,3,10,12) 70.6738 -DE/DX = 0.0 ! ! D29 D(13,3,10,7) -175.2933 -DE/DX = 0.0 ! ! D30 D(13,3,10,11) 62.5037 -DE/DX = 0.0 ! ! D31 D(13,3,10,12) -52.7822 -DE/DX = 0.0 ! ! D32 D(15,3,10,7) 69.6663 -DE/DX = 0.0 ! ! D33 D(15,3,10,11) -52.5368 -DE/DX = 0.0 ! ! D34 D(15,3,10,12) -167.8226 -DE/DX = 0.0 ! ! D35 D(2,7,10,3) -0.0041 -DE/DX = 0.0 ! ! D36 D(2,7,10,11) 102.3015 -DE/DX = 0.0 ! ! D37 D(2,7,10,12) -103.1748 -DE/DX = 0.0 ! ! D38 D(8,7,10,3) -102.3238 -DE/DX = 0.0 ! ! D39 D(8,7,10,11) -0.0182 -DE/DX = 0.0 ! ! D40 D(8,7,10,12) 154.5055 -DE/DX = 0.0 ! ! D41 D(9,7,10,3) 103.1709 -DE/DX = 0.0 ! ! D42 D(9,7,10,11) -154.5235 -DE/DX = 0.0 ! ! D43 D(9,7,10,12) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255151 0.698672 -0.286648 2 6 0 0.383859 1.414102 0.512333 3 6 0 0.383643 -1.414241 0.512288 4 6 0 1.255045 -0.698805 -0.286683 5 1 0 1.843166 1.222586 -1.057234 6 1 0 1.843004 -1.222769 -1.057283 7 6 0 -1.455916 0.691594 -0.252089 8 1 0 -2.000783 1.241698 0.529549 9 1 0 -1.300477 1.241437 -1.191624 10 6 0 -1.456129 -0.691343 -0.252080 11 1 0 -2.000913 -1.241297 0.529732 12 1 0 -1.300860 -1.241298 -1.191579 13 1 0 0.272092 -2.498200 0.370389 14 1 0 0.272337 2.498069 0.370472 15 1 0 0.089132 -1.047189 1.507390 16 1 0 0.089386 1.047088 1.507456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381796 0.000000 3 C 2.421203 2.828343 0.000000 4 C 1.397477 2.421109 1.381863 0.000000 5 H 1.101840 2.151696 3.398009 2.152064 0.000000 6 H 2.152065 3.397924 2.151732 1.101843 2.445355 7 C 2.711296 2.119229 2.898757 3.046919 3.437172 8 H 3.400318 2.390928 3.569285 3.877138 4.158628 9 H 2.764925 2.402139 3.576619 3.333789 3.146571 10 C 3.047027 2.898755 2.119340 2.711405 3.898300 11 H 3.877101 3.569115 2.390883 3.400308 4.833852 12 H 3.334003 3.576694 2.402212 2.765101 3.996708 13 H 3.408532 3.916471 1.098884 2.153082 4.283763 14 H 2.153035 1.098884 3.916461 3.408456 2.476430 15 H 2.761558 2.671134 1.100769 2.167815 3.847832 16 H 2.167766 1.100765 2.671158 2.761492 3.111941 6 7 8 9 10 6 H 0.000000 7 C 3.898204 0.000000 8 H 4.833873 1.100206 0.000000 9 H 3.996477 1.099643 1.858189 0.000000 10 C 3.437302 1.382937 2.155050 2.154671 0.000000 11 H 4.158685 2.155072 2.482995 3.101233 1.100213 12 H 3.146786 2.154705 3.101200 2.482735 1.099644 13 H 2.476436 3.680798 4.379284 4.347153 2.576616 14 H 4.283703 2.576391 2.602085 2.548139 3.680695 15 H 3.111984 2.916557 3.250065 3.801776 2.368585 16 H 3.847767 2.368614 2.315811 3.042125 2.916629 11 12 13 14 15 11 H 0.000000 12 H 1.858221 0.000000 13 H 2.602258 2.548279 0.000000 14 H 4.379028 4.347162 4.996269 0.000000 15 H 2.315552 3.042070 1.852479 3.727600 0.000000 16 H 3.249923 3.801879 3.727649 1.852444 2.094277 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 -1.255150 -0.698673 -0.286648 2 6 0 -0.383857 -1.414102 0.512333 3 6 0 -0.383645 1.414241 0.512288 4 6 0 -1.255046 0.698804 -0.286683 5 1 0 -1.843165 -1.222588 -1.057234 6 1 0 -1.843005 1.222767 -1.057283 7 6 0 1.455917 -0.691592 -0.252089 8 1 0 2.000784 -1.241696 0.529549 9 1 0 1.300478 -1.241436 -1.191624 10 6 0 1.456128 0.691345 -0.252080 11 1 0 2.000912 1.241299 0.529732 12 1 0 1.300859 1.241299 -1.191579 13 1 0 -0.272095 2.498200 0.370389 14 1 0 -0.272334 -2.498069 0.370472 15 1 0 -0.089133 1.047189 1.507390 16 1 0 -0.089385 -1.047088 1.507456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766297 3.8582179 2.4541791 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RAM1|ZDO|C6H10|XJ1213|02-Mar-2016|0 ||# opt=(calcfc,ts) freq ram1 geom=connectivity||Title Card Required|| 0,1|C,1.255151,0.698672,-0.286648|C,0.383859,1.414102,0.512333|C,0.383 643,-1.414241,0.512288|C,1.255045,-0.698805,-0.286683|H,1.843166,1.222 586,-1.057234|H,1.843004,-1.222769,-1.057283|C,-1.455916,0.691594,-0.2 52089|H,-2.000783,1.241698,0.529549|H,-1.300477,1.241437,-1.191624|C,- 1.456129,-0.691343,-0.25208|H,-2.000913,-1.241297,0.529732|H,-1.30086, -1.241298,-1.191579|H,0.272092,-2.4982,0.370389|H,0.272337,2.498069,0. 370472|H,0.089132,-1.047189,1.50739|H,0.089386,1.047088,1.507456||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=4.798e-009|RMSF=1.881 e-005|Dipole=-0.2148629,0.0000183,0.0497797|Polar=0.,0.,0.,0.,0.,0.|PG =C01 [X(C6H10)]||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 02 15:35:30 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\DA1_TS_OPT_AM14.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.255151,0.698672,-0.286648 C,0,0.383859,1.414102,0.512333 C,0,0.383643,-1.414241,0.512288 C,0,1.255045,-0.698805,-0.286683 H,0,1.843166,1.222586,-1.057234 H,0,1.843004,-1.222769,-1.057283 C,0,-1.455916,0.691594,-0.252089 H,0,-2.000783,1.241698,0.529549 H,0,-1.300477,1.241437,-1.191624 C,0,-1.456129,-0.691343,-0.25208 H,0,-2.000913,-1.241297,0.529732 H,0,-1.30086,-1.241298,-1.191579 H,0,0.272092,-2.4982,0.370389 H,0,0.272337,2.498069,0.370472 H,0,0.089132,-1.047189,1.50739 H,0,0.089386,1.047088,1.507456 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1192 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.1193 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1795 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6501 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3928 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 99.3414 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.0048 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.2505 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 101.6324 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 88.8642 calculate D2E/DX2 analytically ! ! A9 A(14,2,16) 114.7366 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 99.3398 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.0036 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 121.2492 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 101.6404 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 88.8567 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 114.7397 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.1825 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 118.3926 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.6476 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 90.1837 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 90.8596 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.9415 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 115.2773 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 119.9947 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 120.0031 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.9356 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 90.1751 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 90.8581 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 119.9962 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 120.0062 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 115.2798 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.7696 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.0964 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.6077 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 109.9676 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 0.6407 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.6551 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0009 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.8642 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.8635 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0015 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 174.0543 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -70.6622 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 51.8477 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -62.4906 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 52.793 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 175.3029 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 52.5478 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) 167.8313 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,10) -69.6588 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,1) 59.7679 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,6) -109.972 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,1) 169.1029 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) -0.6369 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) -34.5992 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) 155.661 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -51.8374 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,11) -174.0404 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,12) 70.6738 calculate D2E/DX2 analytically ! ! D29 D(13,3,10,7) -175.2933 calculate D2E/DX2 analytically ! ! D30 D(13,3,10,11) 62.5037 calculate D2E/DX2 analytically ! ! D31 D(13,3,10,12) -52.7822 calculate D2E/DX2 analytically ! ! D32 D(15,3,10,7) 69.6663 calculate D2E/DX2 analytically ! ! D33 D(15,3,10,11) -52.5368 calculate D2E/DX2 analytically ! ! D34 D(15,3,10,12) -167.8226 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,3) -0.0041 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,11) 102.3015 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,12) -103.1748 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,3) -102.3238 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) -0.0182 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 154.5055 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,3) 103.1709 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -154.5235 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) 0.0002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255151 0.698672 -0.286648 2 6 0 0.383859 1.414102 0.512333 3 6 0 0.383643 -1.414241 0.512288 4 6 0 1.255045 -0.698805 -0.286683 5 1 0 1.843166 1.222586 -1.057234 6 1 0 1.843004 -1.222769 -1.057283 7 6 0 -1.455916 0.691594 -0.252089 8 1 0 -2.000783 1.241698 0.529549 9 1 0 -1.300477 1.241437 -1.191624 10 6 0 -1.456129 -0.691343 -0.252080 11 1 0 -2.000913 -1.241297 0.529732 12 1 0 -1.300860 -1.241298 -1.191579 13 1 0 0.272092 -2.498200 0.370389 14 1 0 0.272337 2.498069 0.370472 15 1 0 0.089132 -1.047189 1.507390 16 1 0 0.089386 1.047088 1.507456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381796 0.000000 3 C 2.421203 2.828343 0.000000 4 C 1.397477 2.421109 1.381863 0.000000 5 H 1.101840 2.151696 3.398009 2.152064 0.000000 6 H 2.152065 3.397924 2.151732 1.101843 2.445355 7 C 2.711296 2.119229 2.898757 3.046919 3.437172 8 H 3.400318 2.390928 3.569285 3.877138 4.158628 9 H 2.764925 2.402139 3.576619 3.333789 3.146571 10 C 3.047027 2.898755 2.119340 2.711405 3.898300 11 H 3.877101 3.569115 2.390883 3.400308 4.833852 12 H 3.334003 3.576694 2.402212 2.765101 3.996708 13 H 3.408532 3.916471 1.098884 2.153082 4.283763 14 H 2.153035 1.098884 3.916461 3.408456 2.476430 15 H 2.761558 2.671134 1.100769 2.167815 3.847832 16 H 2.167766 1.100765 2.671158 2.761492 3.111941 6 7 8 9 10 6 H 0.000000 7 C 3.898204 0.000000 8 H 4.833873 1.100206 0.000000 9 H 3.996477 1.099643 1.858189 0.000000 10 C 3.437302 1.382937 2.155050 2.154671 0.000000 11 H 4.158685 2.155072 2.482995 3.101233 1.100213 12 H 3.146786 2.154705 3.101200 2.482735 1.099644 13 H 2.476436 3.680798 4.379284 4.347153 2.576616 14 H 4.283703 2.576391 2.602085 2.548139 3.680695 15 H 3.111984 2.916557 3.250065 3.801776 2.368585 16 H 3.847767 2.368614 2.315811 3.042125 2.916629 11 12 13 14 15 11 H 0.000000 12 H 1.858221 0.000000 13 H 2.602258 2.548279 0.000000 14 H 4.379028 4.347162 4.996269 0.000000 15 H 2.315552 3.042070 1.852479 3.727600 0.000000 16 H 3.249923 3.801879 3.727649 1.852444 2.094277 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 -1.255150 -0.698673 -0.286648 2 6 0 -0.383857 -1.414102 0.512333 3 6 0 -0.383645 1.414241 0.512288 4 6 0 -1.255046 0.698804 -0.286683 5 1 0 -1.843165 -1.222588 -1.057234 6 1 0 -1.843005 1.222767 -1.057283 7 6 0 1.455917 -0.691592 -0.252089 8 1 0 2.000784 -1.241696 0.529549 9 1 0 1.300478 -1.241436 -1.191624 10 6 0 1.456128 0.691345 -0.252080 11 1 0 2.000912 1.241299 0.529732 12 1 0 1.300859 1.241299 -1.191579 13 1 0 -0.272095 2.498200 0.370389 14 1 0 -0.272334 -2.498069 0.370472 15 1 0 -0.089133 1.047189 1.507390 16 1 0 -0.089385 -1.047088 1.507456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766297 3.8582179 2.4541791 Standard basis: VSTO-6G (5D, 7F) 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 142.2001464263 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 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\DA1_TS_OPT_AM14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = 0.111654662866 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -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=7.60D-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=3.64D-09 Max=2.85D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 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 -- -1.36477 -1.17080 -1.10552 -0.89141 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20522 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165117 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169128 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169161 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165111 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878531 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878536 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 4.212151 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895371 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892005 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212149 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895372 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891993 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897611 0.000000 0.000000 0.000000 14 H 0.000000 0.897620 0.000000 0.000000 15 H 0.000000 0.000000 0.890071 0.000000 16 H 0.000000 0.000000 0.000000 0.890073 Mulliken charges: 1 1 C -0.165117 2 C -0.169128 3 C -0.169161 4 C -0.165111 5 H 0.121469 6 H 0.121464 7 C -0.212151 8 H 0.104629 9 H 0.107995 10 C -0.212149 11 H 0.104628 12 H 0.108007 13 H 0.102389 14 H 0.102380 15 H 0.109929 16 H 0.109927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043648 2 C 0.043179 3 C 0.043156 4 C -0.043647 7 C 0.000473 10 C 0.000486 APT charges: 1 1 C -0.168964 2 C -0.032828 3 C -0.032878 4 C -0.168917 5 H 0.101544 6 H 0.101532 7 C -0.129090 8 H 0.064641 9 H 0.052417 10 C -0.129065 11 H 0.064638 12 H 0.052436 13 H 0.067346 14 H 0.067340 15 H 0.044905 16 H 0.044904 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067420 2 C 0.079416 3 C 0.079373 4 C -0.067385 7 C -0.012032 10 C -0.011992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5461 Y= 0.0000 Z= 0.1265 Tot= 0.5606 N-N= 1.422001464263D+02 E-N=-2.403678659891D+02 KE=-2.140090160336D+01 Exact polarizability: 66.761 0.001 74.358 8.396 0.000 41.026 Approx polarizability: 55.346 0.002 63.267 7.305 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 --- -956.0852 -3.8774 -1.6748 -0.2633 -0.0032 0.0287 Low frequencies --- 0.4224 147.3192 246.6350 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3291820 1.4049768 1.2375637 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 -- -956.0852 147.3191 246.6350 Red. masses -- 6.2265 1.9527 4.8555 Frc consts -- 3.3534 0.0250 0.1740 IR Inten -- 5.6212 0.2692 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 0.12 0.08 -0.05 2 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 0.25 0.16 -0.09 3 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 -0.25 0.16 0.09 4 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 -0.12 0.08 0.05 5 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 0.22 0.03 -0.09 6 1 -0.12 0.05 0.13 -0.02 0.08 0.11 -0.22 0.03 0.09 7 6 -0.29 -0.13 0.12 0.06 0.02 0.17 0.03 -0.23 0.03 8 1 0.21 0.06 -0.09 0.02 0.26 0.37 0.14 -0.15 0.03 9 1 0.22 0.06 -0.09 0.21 -0.23 0.29 0.20 -0.27 0.02 10 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 -0.03 -0.23 -0.03 11 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 -0.14 -0.15 -0.03 12 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 -0.19 -0.27 -0.02 13 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 -0.25 0.15 0.06 14 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 0.25 0.15 -0.06 15 1 -0.27 0.08 0.16 0.11 -0.12 0.02 -0.07 0.14 0.02 16 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 0.07 0.14 -0.02 4 5 6 A A A Frequencies -- 272.3767 389.7370 422.0709 Red. masses -- 2.8231 2.8258 2.0645 Frc consts -- 0.1234 0.2529 0.2167 IR Inten -- 0.4652 0.0432 2.4963 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 0.03 0.12 2 6 -0.03 0.03 0.16 0.01 0.24 0.05 0.04 0.00 -0.05 3 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 4 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 5 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 6 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 0.00 -0.35 7 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 8 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 9 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 10 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 11 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 12 1 -0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 13 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 14 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 15 1 -0.12 -0.12 0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 16 1 -0.12 0.12 0.14 -0.01 0.47 -0.02 0.28 -0.02 -0.12 7 8 9 A A A Frequencies -- 506.0383 629.6378 685.4269 Red. masses -- 3.5556 2.0822 1.0989 Frc consts -- 0.5365 0.4864 0.3042 IR Inten -- 0.8486 0.5522 1.2966 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.09 0.11 0.11 0.12 -0.01 0.00 -0.02 2 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 -0.01 3 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 -0.01 4 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 -0.01 0.00 -0.02 5 1 0.25 0.06 -0.25 0.24 0.03 0.06 -0.03 0.00 0.00 6 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 -0.03 0.00 0.00 7 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 0.02 0.00 0.05 8 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 0.38 -0.11 -0.29 9 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 -0.48 0.11 0.06 10 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 0.02 0.00 0.05 11 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 0.38 0.11 -0.29 12 1 -0.24 -0.02 0.10 0.03 0.01 0.00 -0.48 -0.11 0.06 13 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 -0.05 14 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 -0.05 15 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 0.01 0.03 -0.01 16 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 0.01 -0.03 -0.01 10 11 12 A A A Frequencies -- 729.4697 816.7450 876.3031 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2772 0.3669 0.3663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 0.07 0.02 -0.02 0.01 0.00 0.00 2 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 4 6 -0.05 0.00 0.04 -0.07 0.02 0.02 0.01 0.00 0.00 5 1 0.31 0.03 -0.26 -0.04 0.01 0.07 -0.03 0.00 0.03 6 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 -0.03 0.00 0.03 7 6 0.02 0.00 -0.02 -0.04 0.01 0.02 0.01 0.00 0.02 8 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 -0.23 -0.42 -0.13 9 1 -0.01 0.01 -0.02 -0.04 -0.02 0.04 0.09 0.42 -0.26 10 6 0.02 0.00 -0.02 0.04 0.01 -0.02 0.01 0.00 0.02 11 1 0.00 0.02 -0.02 0.04 0.03 -0.04 -0.23 0.42 -0.13 12 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.04 0.09 -0.42 -0.26 13 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 -0.01 0.00 0.02 14 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 -0.01 0.00 0.02 15 1 -0.25 0.14 0.15 -0.36 0.12 0.18 -0.04 -0.01 0.01 16 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 -0.04 0.01 0.01 13 14 15 A A A Frequencies -- 916.2406 923.2436 938.4617 Red. masses -- 1.2147 1.1525 1.0717 Frc consts -- 0.6008 0.5788 0.5561 IR Inten -- 2.1852 29.3099 0.9495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 -0.05 0.01 0.05 0.01 0.00 0.01 2 6 -0.03 -0.01 0.04 0.02 0.01 -0.03 0.00 0.00 0.01 3 6 -0.03 0.01 0.04 0.02 -0.01 -0.03 0.00 0.00 -0.01 4 6 -0.01 -0.03 -0.02 -0.05 -0.01 0.05 -0.01 0.00 -0.01 5 1 -0.07 -0.02 0.06 0.38 0.05 -0.32 0.01 -0.02 0.03 6 1 -0.07 0.02 0.06 0.38 -0.05 -0.32 -0.01 -0.02 -0.03 7 6 0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 -0.05 8 1 0.29 0.05 -0.13 0.08 -0.01 -0.05 -0.42 -0.03 0.22 9 1 0.27 0.00 -0.09 0.09 0.04 -0.03 0.49 0.04 -0.14 10 6 0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 0.05 11 1 0.28 -0.05 -0.13 0.08 0.01 -0.05 0.42 -0.03 -0.22 12 1 0.27 0.00 -0.09 0.09 -0.04 -0.03 -0.49 0.04 0.14 13 1 -0.32 0.05 0.02 -0.37 0.05 0.13 0.01 -0.01 -0.03 14 1 -0.32 -0.05 0.02 -0.37 -0.05 0.13 -0.01 -0.01 0.03 15 1 -0.34 0.20 0.20 0.25 -0.01 -0.09 0.06 0.00 -0.02 16 1 -0.34 -0.20 0.20 0.25 0.01 -0.09 -0.06 0.00 0.03 16 17 18 A A A Frequencies -- 984.3634 992.5131 1046.3909 Red. masses -- 1.4586 1.2843 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6388 2.4748 1.3711 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 2 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 3 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 4 6 -0.11 0.02 0.08 -0.03 0.03 0.02 0.01 0.00 0.00 5 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 6 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 7 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 8 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 9 1 -0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 10 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 11 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 12 1 0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 13 1 -0.15 0.02 0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 14 1 0.15 0.02 -0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 15 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 16 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.4985 1100.6279 1101.1135 Red. masses -- 1.5753 1.2070 1.3598 Frc consts -- 1.0997 0.8615 0.9714 IR Inten -- 0.1023 35.2599 0.0626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.08 0.00 0.01 0.02 -0.02 -0.04 -0.02 2 6 -0.04 0.09 0.05 0.06 0.02 -0.04 0.05 0.06 -0.02 3 6 0.04 0.09 -0.05 0.06 -0.02 -0.04 -0.05 0.06 0.02 4 6 0.01 -0.06 0.08 0.00 -0.01 0.02 0.02 -0.04 0.02 5 1 -0.01 -0.21 0.02 0.01 0.05 -0.01 0.00 -0.14 0.04 6 1 0.01 -0.21 -0.02 0.01 -0.04 -0.01 0.00 -0.14 -0.04 7 6 -0.04 -0.01 0.01 0.04 0.00 -0.02 0.08 0.01 -0.02 8 1 0.12 0.04 -0.06 -0.30 -0.09 0.15 -0.28 -0.10 0.14 9 1 0.20 0.01 -0.04 -0.34 -0.11 0.11 -0.31 -0.04 0.08 10 6 0.04 -0.01 -0.01 0.04 0.00 -0.02 -0.08 0.01 0.02 11 1 -0.12 0.04 0.06 -0.32 0.09 0.16 0.27 -0.10 -0.13 12 1 -0.20 0.01 0.04 -0.36 0.11 0.11 0.30 -0.04 -0.07 13 1 0.21 0.11 0.36 -0.27 0.04 0.12 0.38 0.00 0.02 14 1 -0.21 0.11 -0.36 -0.26 -0.04 0.12 -0.39 0.00 -0.01 15 1 -0.37 -0.22 -0.02 -0.34 0.05 0.11 0.23 -0.18 -0.14 16 1 0.37 -0.22 0.02 -0.33 -0.05 0.10 -0.25 -0.19 0.15 22 23 24 A A A Frequencies -- 1170.6350 1208.3317 1268.0130 Red. masses -- 1.4780 1.1965 1.1693 Frc consts -- 1.1934 1.0293 1.1077 IR Inten -- 0.0803 0.2405 0.4086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 2 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 3 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 4 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 5 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 6 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 7 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 -0.13 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 9 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 10 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.13 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 12 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 13 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 14 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 15 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 16 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.7109 1370.9181 1393.0921 Red. masses -- 1.1959 1.2497 1.1026 Frc consts -- 1.2912 1.3839 1.2608 IR Inten -- 0.0215 0.4086 0.7330 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 -0.03 0.03 -0.03 2 6 -0.02 0.02 -0.04 0.04 0.00 0.04 -0.02 0.02 -0.03 3 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 0.02 0.02 0.03 4 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 0.03 0.03 0.03 5 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 0.03 -0.13 0.03 6 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 -0.03 -0.13 -0.03 7 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 0.03 0.00 8 1 0.08 0.39 0.16 -0.02 0.25 0.17 -0.02 -0.17 -0.12 9 1 -0.07 0.39 -0.17 -0.11 0.26 -0.12 0.07 -0.16 0.10 10 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 0.03 0.00 11 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 0.02 -0.17 0.12 12 1 -0.07 -0.39 -0.17 -0.11 -0.26 -0.12 -0.07 -0.16 -0.10 13 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 -0.22 -0.03 -0.40 14 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 0.22 -0.03 0.40 15 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 -0.13 -0.40 -0.10 16 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 0.13 -0.40 0.10 28 29 30 A A A Frequencies -- 1395.6086 1484.1647 1540.5753 Red. masses -- 1.1157 1.8384 3.7956 Frc consts -- 1.2803 2.3859 5.3076 IR Inten -- 0.2921 0.9728 3.6772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.06 0.07 0.05 0.01 -0.20 0.01 2 6 -0.01 0.01 -0.01 -0.08 0.08 -0.11 0.06 0.04 -0.01 3 6 0.01 0.01 0.01 -0.08 -0.08 -0.11 0.06 -0.04 -0.01 4 6 0.01 0.01 0.02 0.06 -0.07 0.05 0.01 0.20 0.01 5 1 0.02 -0.06 0.02 0.09 -0.07 0.12 -0.12 0.05 -0.06 6 1 -0.02 -0.06 -0.02 0.09 0.07 0.12 -0.12 -0.05 -0.06 7 6 0.01 -0.06 0.00 -0.02 0.05 0.01 -0.06 0.28 0.02 8 1 0.03 0.36 0.27 0.05 -0.04 -0.10 0.08 -0.11 -0.33 9 1 -0.16 0.37 -0.22 0.08 -0.04 0.04 0.28 -0.12 0.18 10 6 -0.01 -0.06 0.00 -0.02 -0.05 0.01 -0.06 -0.28 0.02 11 1 -0.03 0.36 -0.27 0.05 0.04 -0.10 0.08 0.11 -0.33 12 1 0.16 0.37 0.22 0.08 0.04 0.04 0.28 0.12 0.18 13 1 -0.10 -0.01 -0.17 0.20 -0.03 0.43 -0.21 0.00 -0.09 14 1 0.10 -0.01 0.17 0.20 0.03 0.43 -0.21 0.00 -0.09 15 1 -0.08 -0.18 -0.04 0.03 0.42 0.07 -0.19 0.02 0.08 16 1 0.08 -0.18 0.04 0.03 -0.42 0.07 -0.19 -0.02 0.08 31 32 33 A A A Frequencies -- 1689.8162 1720.4468 3144.6663 Red. masses -- 6.6530 8.8675 1.0978 Frc consts -- 11.1930 15.4645 6.3964 IR Inten -- 3.8886 0.0619 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.20 0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 2 6 -0.19 0.19 -0.20 0.09 -0.15 0.12 0.00 0.01 0.01 3 6 0.20 0.19 0.20 0.09 0.15 0.12 0.00 0.01 -0.01 4 6 -0.23 -0.21 -0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 5 1 -0.05 0.36 0.01 0.07 -0.01 -0.01 0.05 0.04 0.06 6 1 0.05 0.36 -0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 7 6 -0.01 -0.01 0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 8 1 0.05 0.02 -0.02 -0.13 -0.03 -0.14 0.24 -0.26 0.34 9 1 0.01 0.01 -0.01 0.03 -0.03 0.18 0.06 0.24 0.38 10 6 0.01 -0.01 -0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 11 1 -0.05 0.03 0.02 -0.13 0.03 -0.14 -0.25 -0.26 -0.34 12 1 -0.01 0.01 0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 13 1 -0.04 0.16 -0.16 0.08 0.10 0.03 -0.01 -0.09 0.01 14 1 0.04 0.16 0.16 0.08 -0.10 0.03 0.01 -0.09 -0.01 15 1 0.06 -0.21 0.09 0.12 -0.17 -0.01 0.05 -0.06 0.17 16 1 -0.06 -0.21 -0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.17 34 35 36 A A A Frequencies -- 3149.1772 3150.6515 3174.2175 Red. masses -- 1.0938 1.0914 1.1087 Frc consts -- 6.3911 6.3834 6.5817 IR Inten -- 3.0247 0.7751 7.6222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 2 6 0.01 0.04 0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 3 6 0.01 -0.04 0.04 0.01 -0.03 0.04 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 5 1 0.14 0.13 0.18 -0.19 -0.17 -0.24 0.03 0.03 0.04 6 1 0.14 -0.13 0.18 0.19 -0.17 0.24 0.04 -0.03 0.05 7 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 8 1 0.02 -0.03 0.04 0.08 -0.08 0.11 -0.28 0.30 -0.40 9 1 0.00 0.02 0.02 0.02 0.08 0.12 -0.05 -0.22 -0.33 10 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 11 1 0.02 0.03 0.03 -0.08 -0.09 -0.11 -0.28 -0.30 -0.40 12 1 0.00 -0.02 0.02 -0.02 0.08 -0.12 -0.05 0.22 -0.33 13 1 0.04 0.31 -0.02 0.04 0.27 -0.02 0.01 0.05 -0.01 14 1 0.04 -0.30 -0.02 -0.04 0.28 0.02 0.01 -0.05 -0.01 15 1 -0.16 0.18 -0.53 -0.14 0.15 -0.45 0.00 0.00 -0.01 16 1 -0.16 -0.18 -0.52 0.14 0.16 0.46 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.6003 3183.4704 3187.2055 Red. masses -- 1.0850 1.0858 1.0506 Frc consts -- 6.4428 6.4835 6.2879 IR Inten -- 12.3789 42.2531 18.2706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.03 0.02 0.04 0.00 0.00 0.00 2 6 -0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 3 6 0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 4 6 0.03 -0.02 0.03 0.03 -0.02 0.04 0.00 0.00 0.00 5 1 0.33 0.29 0.42 -0.35 -0.31 -0.45 -0.04 -0.04 -0.06 6 1 -0.33 0.29 -0.43 -0.35 0.31 -0.45 -0.04 0.04 -0.06 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.02 8 1 0.00 0.00 0.00 -0.05 0.05 -0.07 0.19 -0.18 0.29 9 1 0.00 0.01 0.02 0.01 0.02 0.04 -0.09 -0.28 -0.49 10 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.02 11 1 0.00 0.00 0.00 -0.05 -0.05 -0.07 0.19 0.18 0.29 12 1 0.00 0.01 -0.03 0.01 -0.02 0.04 -0.09 0.28 -0.49 13 1 0.03 0.21 -0.02 0.01 0.09 0.00 -0.01 -0.07 0.01 14 1 -0.03 0.21 0.02 0.01 -0.09 0.00 -0.01 0.07 0.01 15 1 -0.08 0.08 -0.26 -0.07 0.07 -0.22 -0.02 0.03 -0.06 16 1 0.08 0.08 0.25 -0.07 -0.07 -0.22 -0.02 -0.03 -0.06 40 41 42 A A A Frequencies -- 3195.9132 3197.8906 3198.5656 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3290 6.3563 6.3322 IR Inten -- 2.0401 4.4328 40.8511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 0.01 -0.02 0.01 3 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 -0.01 -0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 6 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.02 -0.02 0.03 7 6 -0.01 0.03 0.01 0.00 0.01 0.00 0.01 -0.03 0.00 8 1 0.14 -0.14 0.22 0.04 -0.03 0.05 -0.18 0.18 -0.27 9 1 -0.05 -0.17 -0.29 -0.01 -0.02 -0.04 0.06 0.19 0.34 10 6 0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 11 1 -0.14 -0.14 -0.21 0.05 0.04 0.06 0.18 0.18 0.27 12 1 0.05 -0.17 0.29 -0.01 0.03 -0.06 -0.06 0.19 -0.34 13 1 0.05 0.46 -0.07 0.07 0.61 -0.09 0.04 0.36 -0.05 14 1 -0.05 0.45 0.07 0.06 -0.60 -0.09 -0.04 0.38 0.06 15 1 0.07 -0.11 0.25 0.08 -0.13 0.29 0.06 -0.09 0.21 16 1 -0.07 -0.10 -0.25 0.08 0.12 0.29 -0.06 -0.09 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.35867 467.76549 735.37468 X 0.99964 0.00002 0.02693 Y -0.00002 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37663 3.85822 2.45418 1 imaginary frequencies ignored. Zero-point vibrational energy 371828.6 (Joules/Mol) 88.86916 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.96 354.85 391.89 560.74 607.27 (Kelvin) 728.08 905.91 986.18 1049.54 1175.11 1260.80 1318.26 1328.34 1350.24 1416.28 1428.00 1505.52 1566.10 1583.56 1584.25 1684.28 1738.52 1824.39 1947.69 1972.44 2004.35 2007.97 2135.38 2216.54 2431.27 2475.34 4524.47 4530.96 4533.08 4566.99 4567.54 4580.30 4585.67 4598.20 4601.05 4602.02 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253277 Sum of electronic and thermal Energies= 0.259454 Sum of electronic and thermal Enthalpies= 0.260398 Sum of electronic and thermal Free Energies= 0.224017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.924 10.987 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207525D-51 -51.682930 -119.004343 Total V=0 0.287435D+14 13.458540 30.989434 Vib (Bot) 0.526648D-64 -64.278479 -148.006668 Vib (Bot) 1 0.137745D+01 0.139076 0.320233 Vib (Bot) 2 0.792593D+00 -0.100950 -0.232446 Vib (Bot) 3 0.708675D+00 -0.149553 -0.344358 Vib (Bot) 4 0.460734D+00 -0.336550 -0.774935 Vib (Bot) 5 0.415359D+00 -0.381576 -0.878611 Vib (Bot) 6 0.323039D+00 -0.490745 -1.129981 Vib (V=0) 0.729442D+01 0.862991 1.987109 Vib (V=0) 1 0.196539D+01 0.293449 0.675690 Vib (V=0) 2 0.143713D+01 0.157495 0.362645 Vib (V=0) 3 0.136731D+01 0.135866 0.312843 Vib (V=0) 4 0.117991D+01 0.071848 0.165437 Vib (V=0) 5 0.115002D+01 0.060705 0.139778 Vib (V=0) 6 0.109528D+01 0.039524 0.091007 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134819D+06 5.129752 11.811691 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029662 -0.000016956 -0.000030081 2 6 -0.000041039 0.000057214 0.000041511 3 6 0.000011731 -0.000000941 -0.000005922 4 6 -0.000006889 -0.000040658 0.000010033 5 1 0.000000677 0.000003575 0.000000881 6 1 -0.000001677 -0.000002702 0.000003718 7 6 -0.000023292 -0.000050019 -0.000026329 8 1 0.000005608 -0.000000726 0.000010586 9 1 0.000000691 0.000003035 0.000002952 10 6 -0.000001002 0.000041718 -0.000010331 11 1 -0.000001772 0.000004999 -0.000000915 12 1 0.000000952 -0.000000161 0.000007689 13 1 0.000002665 0.000001510 -0.000007003 14 1 0.000006927 0.000005119 -0.000005529 15 1 0.000011154 -0.000002117 0.000002616 16 1 0.000005606 -0.000002887 0.000006126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057214 RMS 0.000018808 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060719 RMS 0.000010054 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09591 0.00173 0.01117 0.01186 0.01222 Eigenvalues --- 0.01774 0.02022 0.02445 0.02948 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08098 0.10013 0.11567 Eigenvalues --- 0.11660 0.13409 0.15903 0.34582 0.34605 Eigenvalues --- 0.34658 0.34681 0.35459 0.36051 0.36505 Eigenvalues --- 0.36920 0.37148 0.37438 0.46858 0.60909 Eigenvalues --- 0.61222 0.72716 Eigenvectors required to have negative eigenvalues: R4 R8 D40 D42 R14 1 0.57802 0.57795 0.17506 -0.17504 -0.15641 D3 D24 D6 D25 R2 1 -0.15252 0.15251 -0.14059 0.14058 0.13470 Angle between quadratic step and forces= 72.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011684 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61122 0.00006 0.00000 0.00012 0.00012 2.61134 R2 2.64085 0.00003 0.00000 0.00000 0.00000 2.64085 R3 2.08217 0.00000 0.00000 0.00000 0.00000 2.08218 R4 4.00476 0.00002 0.00000 0.00007 0.00007 4.00483 R5 2.07659 0.00001 0.00000 0.00000 0.00000 2.07659 R6 2.08014 0.00001 0.00000 0.00000 0.00000 2.08015 R7 2.61134 -0.00002 0.00000 0.00000 0.00000 2.61134 R8 4.00497 0.00002 0.00000 -0.00014 -0.00014 4.00483 R9 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R10 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R11 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R12 2.07909 0.00000 0.00000 0.00002 0.00002 2.07911 R13 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R14 2.61337 -0.00003 0.00000 -0.00004 -0.00004 2.61333 R15 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R16 2.07803 -0.00001 0.00000 -0.00001 -0.00001 2.07801 A1 2.11498 0.00000 0.00000 0.00009 0.00009 2.11507 A2 2.08829 -0.00001 0.00000 -0.00009 -0.00009 2.08820 A3 2.06634 0.00000 0.00000 0.00000 0.00000 2.06635 A4 1.73383 -0.00002 0.00000 -0.00004 -0.00004 1.73379 A5 2.09448 0.00000 0.00000 -0.00010 -0.00010 2.09438 A6 2.11622 -0.00001 0.00000 -0.00007 -0.00007 2.11615 A7 1.77382 0.00001 0.00000 0.00010 0.00010 1.77392 A8 1.55097 0.00001 0.00000 0.00010 0.00010 1.55107 A9 2.00253 0.00000 0.00000 0.00011 0.00011 2.00265 A10 1.73381 -0.00001 0.00000 -0.00001 -0.00001 1.73379 A11 2.09446 0.00000 0.00000 -0.00008 -0.00008 2.09438 A12 2.11620 0.00000 0.00000 -0.00005 -0.00005 2.11615 A13 1.77396 0.00001 0.00000 -0.00004 -0.00004 1.77392 A14 1.55084 0.00001 0.00000 0.00023 0.00023 1.55107 A15 2.00259 0.00000 0.00000 0.00006 0.00006 2.00265 A16 2.11503 0.00000 0.00000 0.00003 0.00003 2.11507 A17 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A18 2.08824 0.00000 0.00000 -0.00004 -0.00004 2.08820 A19 1.57400 -0.00001 0.00000 -0.00013 -0.00013 1.57387 A20 1.58580 0.00000 0.00000 -0.00002 -0.00002 1.58578 A21 1.91884 0.00001 0.00000 0.00000 0.00000 1.91884 A22 2.01197 0.00000 0.00000 0.00002 0.00002 2.01199 A23 2.09430 0.00000 0.00000 -0.00006 -0.00006 2.09424 A24 2.09445 0.00000 0.00000 0.00010 0.00010 2.09455 A25 1.91874 0.00002 0.00000 0.00010 0.00010 1.91884 A26 1.57385 0.00000 0.00000 0.00002 0.00002 1.57387 A27 1.58577 -0.00001 0.00000 0.00001 0.00001 1.58578 A28 2.09433 -0.00001 0.00000 -0.00009 -0.00009 2.09424 A29 2.09450 0.00000 0.00000 0.00005 0.00005 2.09455 A30 2.01201 0.00000 0.00000 -0.00002 -0.00002 2.01199 D1 -1.04318 0.00000 0.00000 0.00009 0.00009 -1.04308 D2 -2.95129 0.00000 0.00000 0.00003 0.00003 -2.95126 D3 0.60402 0.00000 0.00000 0.00017 0.00017 0.60419 D4 1.91930 0.00000 0.00000 0.00010 0.00010 1.91940 D5 0.01118 0.00000 0.00000 0.00005 0.00005 0.01123 D6 -2.71669 0.00000 0.00000 0.00018 0.00018 -2.71651 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.96469 -0.00001 0.00000 -0.00002 -0.00002 2.96467 D9 -2.96468 0.00000 0.00000 0.00001 0.00001 -2.96467 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 3.03782 -0.00001 0.00000 -0.00029 -0.00029 3.03753 D12 -1.23329 -0.00001 0.00000 -0.00027 -0.00027 -1.23356 D13 0.90491 0.00000 0.00000 -0.00017 -0.00017 0.90475 D14 -1.09067 -0.00001 0.00000 -0.00038 -0.00038 -1.09105 D15 0.92141 -0.00001 0.00000 -0.00036 -0.00036 0.92105 D16 3.05961 0.00000 0.00000 -0.00025 -0.00025 3.05936 D17 0.91713 0.00000 0.00000 -0.00023 -0.00023 0.91690 D18 2.92921 0.00000 0.00000 -0.00021 -0.00021 2.92900 D19 -1.21578 0.00000 0.00000 -0.00011 -0.00011 -1.21588 D20 1.04315 0.00000 0.00000 -0.00006 -0.00006 1.04308 D21 -1.91937 0.00000 0.00000 -0.00003 -0.00003 -1.91940 D22 2.95140 0.00000 0.00000 -0.00015 -0.00015 2.95126 D23 -0.01112 0.00000 0.00000 -0.00011 -0.00011 -0.01123 D24 -0.60387 -0.00001 0.00000 -0.00032 -0.00032 -0.60419 D25 2.71680 -0.00001 0.00000 -0.00028 -0.00028 2.71651 D26 -0.90473 0.00000 0.00000 -0.00001 -0.00001 -0.90475 D27 -3.03758 0.00000 0.00000 0.00005 0.00005 -3.03753 D28 1.23349 0.00000 0.00000 0.00007 0.00007 1.23356 D29 -3.05945 0.00000 0.00000 0.00009 0.00009 -3.05936 D30 1.09089 0.00000 0.00000 0.00015 0.00015 1.09105 D31 -0.92122 0.00000 0.00000 0.00017 0.00017 -0.92105 D32 1.21591 0.00000 0.00000 -0.00002 -0.00002 1.21588 D33 -0.91694 0.00000 0.00000 0.00004 0.00004 -0.91690 D34 -2.92906 0.00000 0.00000 0.00006 0.00006 -2.92900 D35 -0.00007 -0.00001 0.00000 0.00007 0.00007 0.00000 D36 1.78550 0.00000 0.00000 0.00012 0.00012 1.78562 D37 -1.80074 -0.00001 0.00000 -0.00003 -0.00003 -1.80077 D38 -1.78589 0.00000 0.00000 0.00027 0.00027 -1.78562 D39 -0.00032 0.00001 0.00000 0.00032 0.00032 0.00000 D40 2.69663 0.00000 0.00000 0.00016 0.00016 2.69679 D41 1.80067 -0.00001 0.00000 0.00010 0.00010 1.80077 D42 -2.69694 0.00000 0.00000 0.00015 0.00015 -2.69679 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000424 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.797510D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1192 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,10) 2.1193 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1002 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0996 -DE/DX = 0.0 ! ! R14 R(7,10) 1.3829 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1002 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1795 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6501 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3928 -DE/DX = 0.0 ! ! A4 A(1,2,7) 99.3414 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.0048 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.2505 -DE/DX = 0.0 ! ! A7 A(7,2,14) 101.6324 -DE/DX = 0.0 ! ! A8 A(7,2,16) 88.8642 -DE/DX = 0.0 ! ! A9 A(14,2,16) 114.7366 -DE/DX = 0.0 ! ! A10 A(4,3,10) 99.3398 -DE/DX = 0.0 ! ! A11 A(4,3,13) 120.0036 -DE/DX = 0.0 ! ! A12 A(4,3,15) 121.2492 -DE/DX = 0.0 ! ! A13 A(10,3,13) 101.6404 -DE/DX = 0.0 ! ! A14 A(10,3,15) 88.8567 -DE/DX = 0.0 ! ! A15 A(13,3,15) 114.7397 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.1825 -DE/DX = 0.0 ! ! A17 A(1,4,6) 118.3926 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6476 -DE/DX = 0.0 ! ! A19 A(2,7,8) 90.1837 -DE/DX = 0.0 ! ! A20 A(2,7,9) 90.8596 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.9415 -DE/DX = 0.0 ! ! A22 A(8,7,9) 115.2773 -DE/DX = 0.0 ! ! A23 A(8,7,10) 119.9947 -DE/DX = 0.0 ! ! A24 A(9,7,10) 120.0031 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.9356 -DE/DX = 0.0 ! ! A26 A(3,10,11) 90.1751 -DE/DX = 0.0 ! ! A27 A(3,10,12) 90.8581 -DE/DX = 0.0 ! ! A28 A(7,10,11) 119.9962 -DE/DX = 0.0 ! ! A29 A(7,10,12) 120.0062 -DE/DX = 0.0 ! ! A30 A(11,10,12) 115.2798 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.7696 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.0964 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.6077 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 109.9676 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 0.6407 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.6551 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.8642 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.8635 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0015 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 174.0543 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -70.6622 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 51.8477 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -62.4906 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 52.793 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 175.3029 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 52.5478 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) 167.8313 -DE/DX = 0.0 ! ! D19 D(16,2,7,10) -69.6588 -DE/DX = 0.0 ! ! D20 D(10,3,4,1) 59.7679 -DE/DX = 0.0 ! ! D21 D(10,3,4,6) -109.972 -DE/DX = 0.0 ! ! D22 D(13,3,4,1) 169.1029 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -0.6369 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) -34.5992 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 155.661 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -51.8374 -DE/DX = 0.0 ! ! D27 D(4,3,10,11) -174.0404 -DE/DX = 0.0 ! ! D28 D(4,3,10,12) 70.6738 -DE/DX = 0.0 ! ! D29 D(13,3,10,7) -175.2933 -DE/DX = 0.0 ! ! D30 D(13,3,10,11) 62.5037 -DE/DX = 0.0 ! ! D31 D(13,3,10,12) -52.7822 -DE/DX = 0.0 ! ! D32 D(15,3,10,7) 69.6663 -DE/DX = 0.0 ! ! D33 D(15,3,10,11) -52.5368 -DE/DX = 0.0 ! ! D34 D(15,3,10,12) -167.8226 -DE/DX = 0.0 ! ! D35 D(2,7,10,3) -0.0041 -DE/DX = 0.0 ! ! D36 D(2,7,10,11) 102.3015 -DE/DX = 0.0 ! ! D37 D(2,7,10,12) -103.1748 -DE/DX = 0.0 ! ! D38 D(8,7,10,3) -102.3238 -DE/DX = 0.0 ! ! D39 D(8,7,10,11) -0.0182 -DE/DX = 0.0 ! ! D40 D(8,7,10,12) 154.5055 -DE/DX = 0.0 ! ! D41 D(9,7,10,3) 103.1709 -DE/DX = 0.0 ! ! D42 D(9,7,10,11) -154.5235 -DE/DX = 0.0 ! ! 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MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 02 15:35:34 2016.