Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5684. 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 31-Oct-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\Computat ionalTS\Exercise1\TransitionState\TS2.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-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=3900000,71=2,140=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=4,11=1,14=-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=3900000,71=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=1,11=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 -1.25984 0.70609 -0.28509 C -1.26048 -0.70498 -0.28506 C -0.38022 -1.41029 0.5097 C 1.45625 -0.6914 -0.2541 C 1.45648 0.69044 -0.254 C -0.37885 1.41024 0.50974 H -1.84628 1.22379 -1.04365 H -1.8468 -1.222 -1.04418 H -0.06451 -1.04015 1.48016 H 1.98377 -1.24758 0.5106 H 1.98456 1.24609 0.51072 H -0.26462 2.48061 0.4009 H -0.26699 -2.48072 0.40088 H 1.2921 -1.24363 -1.17158 H 1.29265 1.24269 -1.1715 H -0.06386 1.0403 1.48049 Add virtual bond connecting atoms C3 and C4 Dist= 4.00D+00. Add virtual bond connecting atoms C6 and C5 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3798 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1149 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0819 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3818 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0828 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0834 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.1142 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7054 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.351 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.722 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.3408 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1319 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 99.9157 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.746 calculate D2E/DX2 analytically ! ! A9 A(2,3,13) 120.9692 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 87.3871 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 102.07 calculate D2E/DX2 analytically ! ! A12 A(9,3,13) 113.3794 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.8791 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 89.6217 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 90.0579 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 120.8996 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 120.652 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 114.2106 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.8975 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.8838 calculate D2E/DX2 analytically ! ! A21 A(4,5,15) 120.6426 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 89.6297 calculate D2E/DX2 analytically ! ! A23 A(6,5,15) 90.0636 calculate D2E/DX2 analytically ! ! A24 A(11,5,15) 114.2237 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 99.9299 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.9544 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 121.7693 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 102.0534 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 87.4278 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 113.357 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7371 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7853 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0486 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 59.6361 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 170.2585 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -33.5067 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -109.9669 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.6556 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 156.8903 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -59.618 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 33.4624 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,13) -170.257 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 109.9354 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -156.9841 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,13) -0.7035 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 52.0603 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 174.9961 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -70.7931 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -69.7233 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 53.2125 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 167.4233 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,5) 176.9201 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,10) -60.1441 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,14) 54.0667 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 0.0059 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 102.0388 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,15) -102.4559 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -102.0119 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 0.0209 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,15) 155.5262 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,6) 102.4525 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,11) -155.5146 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,15) -0.0093 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -52.0828 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,12) -176.926 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,16) 69.7324 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) -175.009 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) 60.1479 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,16) -53.1938 calculate D2E/DX2 analytically ! ! D41 D(15,5,6,1) 70.7671 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,12) -54.076 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,16) -167.4176 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 -1.259843 0.706091 -0.285085 2 6 0 -1.260484 -0.704980 -0.285060 3 6 0 -0.380224 -1.410287 0.509695 4 6 0 1.456249 -0.691401 -0.254095 5 6 0 1.456481 0.690441 -0.254000 6 6 0 -0.378852 1.410240 0.509738 7 1 0 -1.846278 1.223789 -1.043653 8 1 0 -1.846801 -1.222001 -1.044180 9 1 0 -0.064506 -1.040154 1.480155 10 1 0 1.983770 -1.247580 0.510603 11 1 0 1.984560 1.246085 0.510715 12 1 0 -0.264619 2.480607 0.400900 13 1 0 -0.266989 -2.480720 0.400881 14 1 0 1.292099 -1.243633 -1.171576 15 1 0 1.292653 1.242689 -1.171501 16 1 0 -0.063857 1.040301 1.480491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411071 0.000000 3 C 2.425791 1.379837 0.000000 4 C 3.054685 2.716943 2.114901 0.000000 5 C 2.716547 3.054515 2.893056 1.381842 0.000000 6 C 1.379752 2.425517 2.820527 2.892738 2.114203 7 H 1.089653 2.153780 3.391248 3.898466 3.437474 8 H 2.153667 1.089652 2.144954 3.437428 3.897883 9 H 2.755771 2.158400 1.085573 2.332798 2.883688 10 H 3.869234 3.384181 2.369587 1.082763 2.149087 11 H 3.383939 3.869137 3.556475 2.148930 1.082773 12 H 2.147080 3.407382 3.894131 3.667702 2.568224 13 H 3.407649 2.147277 1.081892 2.569086 3.668171 14 H 3.331621 2.755311 2.377206 1.083364 2.147000 15 H 2.754797 3.331321 3.558542 2.146882 1.083340 16 H 2.158550 2.755919 2.654791 2.884147 2.332871 6 7 8 9 10 6 C 0.000000 7 H 2.145024 0.000000 8 H 3.390904 2.445790 0.000000 9 H 2.654233 3.830112 3.095466 0.000000 10 H 3.556120 4.815874 4.134160 2.275630 0.000000 11 H 2.369106 4.134232 4.815441 3.219530 2.493665 12 H 1.081934 2.483540 4.277951 3.687898 4.355074 13 H 3.894089 4.278343 2.483623 1.811370 2.568772 14 H 3.558361 3.994239 3.141559 2.985542 1.818832 15 H 2.376671 3.141590 3.993379 3.752936 3.083595 16 H 1.085559 3.095480 3.830256 2.080455 3.219916 11 12 13 14 15 11 H 0.000000 12 H 2.568056 0.000000 13 H 4.355527 4.961328 0.000000 14 H 3.083553 4.331976 2.536486 0.000000 15 H 1.818955 2.535741 4.332279 2.486322 0.000000 16 H 2.275703 1.811161 3.688416 3.753456 2.985656 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 1.259842 -0.706092 -0.285085 2 6 0 1.260484 0.704979 -0.285060 3 6 0 0.380225 1.410287 0.509695 4 6 0 -1.456249 0.691402 -0.254095 5 6 0 -1.456482 -0.690440 -0.254000 6 6 0 0.378851 -1.410240 0.509738 7 1 0 1.846277 -1.223790 -1.043653 8 1 0 1.846802 1.222000 -1.044180 9 1 0 0.064506 1.040154 1.480155 10 1 0 -1.983769 1.247581 0.510603 11 1 0 -1.984561 -1.246084 0.510715 12 1 0 0.264617 -2.480607 0.400900 13 1 0 0.266990 2.480720 0.400881 14 1 0 -1.292098 1.243634 -1.171576 15 1 0 -1.292654 -1.242688 -1.171501 16 1 0 0.063856 -1.040301 1.480491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991517 3.8665944 2.4557980 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 144.0486351640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860248409 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-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 -- -1.05767 -0.95265 -0.92622 -0.80596 -0.75183 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53047 -0.51232 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46106 -0.44022 -0.42926 Alpha occ. eigenvalues -- -0.32754 -0.32531 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09827 0.18496 0.19365 Alpha virt. eigenvalues -- 0.20967 0.21011 0.21630 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153974 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153886 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268482 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280349 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280287 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268390 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862479 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850798 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862559 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862553 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865351 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865323 0.000000 0.000000 0.000000 14 H 0.000000 0.856132 0.000000 0.000000 15 H 0.000000 0.000000 0.856126 0.000000 16 H 0.000000 0.000000 0.000000 0.850798 Mulliken charges: 1 1 C -0.153974 2 C -0.153886 3 C -0.268482 4 C -0.280349 5 C -0.280287 6 C -0.268390 7 H 0.137521 8 H 0.137486 9 H 0.149202 10 H 0.137441 11 H 0.137447 12 H 0.134649 13 H 0.134677 14 H 0.143868 15 H 0.143874 16 H 0.149202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016453 2 C -0.016400 3 C 0.015396 4 C 0.000961 5 C 0.001035 6 C 0.015461 APT charges: 1 1 C -0.153974 2 C -0.153886 3 C -0.268482 4 C -0.280349 5 C -0.280287 6 C -0.268390 7 H 0.137521 8 H 0.137486 9 H 0.149202 10 H 0.137441 11 H 0.137447 12 H 0.134649 13 H 0.134677 14 H 0.143868 15 H 0.143874 16 H 0.149202 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016453 2 C -0.016400 3 C 0.015396 4 C 0.000961 5 C 0.001035 6 C 0.015461 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0005 Z= 0.1480 Tot= 0.5517 N-N= 1.440486351640D+02 E-N=-2.461472458498D+02 KE=-2.102710330246D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.497 -0.005 60.154 -7.631 0.005 24.969 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 -0.000085638 -0.000088515 0.000012422 2 6 0.000012823 -0.000025468 -0.000017727 3 6 0.000043631 0.000101976 -0.000023682 4 6 -0.000085771 -0.000009573 -0.000002900 5 6 -0.000052361 -0.000029723 0.000010053 6 6 0.000101292 0.000054752 0.000029804 7 1 0.000020988 -0.000004928 -0.000022522 8 1 -0.000017921 -0.000004445 -0.000003847 9 1 -0.000002691 -0.000028431 0.000009669 10 1 0.000007316 -0.000008021 0.000001253 11 1 0.000010379 0.000026678 -0.000003331 12 1 -0.000007067 0.000009087 0.000003033 13 1 -0.000004603 0.000003707 -0.000002167 14 1 0.000020191 0.000014090 0.000013998 15 1 0.000032418 0.000005112 -0.000000905 16 1 0.000007014 -0.000016297 -0.000003152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101976 RMS 0.000035419 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093054 RMS 0.000016200 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 --- -0.10213 0.00172 0.00749 0.00995 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02700 0.02800 Eigenvalues --- 0.03031 0.03067 0.03219 0.04148 0.04158 Eigenvalues --- 0.04301 0.04757 0.04799 0.05107 0.06053 Eigenvalues --- 0.06092 0.06244 0.07166 0.08998 0.10733 Eigenvalues --- 0.11016 0.12595 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26064 0.26622 0.27253 0.27334 Eigenvalues --- 0.27569 0.27905 0.28108 0.40485 0.56155 Eigenvalues --- 0.56687 0.64378 Eigenvectors required to have negative eigenvalues: R12 R6 R9 R1 D33 1 0.59269 0.59257 -0.16038 0.15744 -0.15615 D31 D7 D12 R2 R4 1 0.15613 0.13972 -0.13965 -0.13652 -0.13651 RFO step: Lambda0=4.320507477D-08 Lambda=-1.80687450D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021843 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66654 -0.00003 0.00000 0.00007 0.00007 2.66661 R2 2.60735 0.00009 0.00000 0.00003 0.00003 2.60738 R3 2.05914 0.00000 0.00000 0.00003 0.00003 2.05918 R4 2.60751 -0.00003 0.00000 -0.00014 -0.00014 2.60738 R5 2.05914 0.00001 0.00000 0.00003 0.00003 2.05918 R6 3.99658 -0.00005 0.00000 -0.00032 -0.00032 3.99626 R7 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05141 R8 2.04448 0.00000 0.00000 0.00006 0.00006 2.04454 R9 2.61130 -0.00001 0.00000 -0.00016 -0.00016 2.61114 R10 2.04613 0.00001 0.00000 0.00006 0.00006 2.04619 R11 2.04726 -0.00002 0.00000 -0.00006 -0.00006 2.04720 R12 3.99526 -0.00003 0.00000 0.00100 0.00100 3.99626 R13 2.04614 0.00002 0.00000 0.00005 0.00005 2.04619 R14 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 R15 2.04456 0.00001 0.00000 -0.00002 -0.00002 2.04454 R16 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A1 2.10671 0.00001 0.00000 0.00013 0.00013 2.10684 A2 2.06561 -0.00001 0.00000 -0.00016 -0.00016 2.06545 A3 2.09694 0.00000 0.00000 -0.00008 -0.00008 2.09686 A4 2.10700 -0.00002 0.00000 -0.00015 -0.00015 2.10684 A5 2.06544 0.00001 0.00000 0.00002 0.00002 2.06545 A6 2.09670 0.00002 0.00000 0.00016 0.00016 2.09686 A7 1.74386 0.00002 0.00000 0.00015 0.00015 1.74401 A8 2.12487 0.00002 0.00000 0.00034 0.00034 2.12521 A9 2.11131 -0.00002 0.00000 -0.00019 -0.00019 2.11113 A10 1.52519 0.00000 0.00000 0.00018 0.00018 1.52537 A11 1.78146 0.00000 0.00000 -0.00011 -0.00011 1.78134 A12 1.97884 -0.00001 0.00000 -0.00023 -0.00023 1.97862 A13 1.91775 0.00002 0.00000 0.00015 0.00015 1.91790 A14 1.56419 0.00000 0.00000 -0.00019 -0.00019 1.56401 A15 1.57181 0.00000 0.00000 0.00028 0.00028 1.57209 A16 2.11010 0.00000 0.00000 0.00003 0.00003 2.11013 A17 2.10577 0.00000 0.00000 -0.00003 -0.00003 2.10574 A18 1.99335 0.00000 0.00000 -0.00010 -0.00010 1.99325 A19 1.91807 -0.00002 0.00000 -0.00017 -0.00017 1.91790 A20 2.10982 0.00002 0.00000 0.00031 0.00031 2.11013 A21 2.10561 -0.00001 0.00000 0.00013 0.00013 2.10574 A22 1.56433 0.00000 0.00000 -0.00033 -0.00033 1.56401 A23 1.57191 0.00003 0.00000 0.00018 0.00018 1.57209 A24 1.99358 -0.00001 0.00000 -0.00033 -0.00033 1.99325 A25 1.74411 0.00000 0.00000 -0.00010 -0.00010 1.74401 A26 2.11105 0.00000 0.00000 0.00007 0.00007 2.11113 A27 2.12527 -0.00001 0.00000 -0.00007 -0.00007 2.12521 A28 1.78117 0.00000 0.00000 0.00017 0.00017 1.78134 A29 1.52590 -0.00001 0.00000 -0.00053 -0.00053 1.52537 A30 1.97845 0.00000 0.00000 0.00016 0.00016 1.97862 D1 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 D2 -2.96247 0.00001 0.00000 -0.00014 -0.00014 -2.96261 D3 2.96331 -0.00001 0.00000 -0.00070 -0.00070 2.96261 D4 0.00085 -0.00001 0.00000 -0.00085 -0.00085 0.00000 D5 1.04085 -0.00001 0.00000 -0.00016 -0.00016 1.04069 D6 2.97157 0.00000 0.00000 0.00002 0.00002 2.97159 D7 -0.58480 0.00000 0.00000 0.00055 0.00055 -0.58425 D8 -1.91928 0.00001 0.00000 0.00057 0.00057 -1.91871 D9 0.01144 0.00002 0.00000 0.00075 0.00075 0.01219 D10 2.73825 0.00002 0.00000 0.00128 0.00128 2.73953 D11 -1.04053 0.00000 0.00000 -0.00016 -0.00016 -1.04069 D12 0.58403 0.00002 0.00000 0.00022 0.00022 0.58425 D13 -2.97155 0.00000 0.00000 -0.00005 -0.00005 -2.97159 D14 1.91874 0.00000 0.00000 -0.00002 -0.00002 1.91871 D15 -2.73989 0.00002 0.00000 0.00036 0.00036 -2.73953 D16 -0.01228 0.00000 0.00000 0.00009 0.00009 -0.01219 D17 0.90862 0.00002 0.00000 0.00020 0.00020 0.90882 D18 3.05426 0.00002 0.00000 0.00019 0.00019 3.05445 D19 -1.23557 0.00001 0.00000 0.00008 0.00008 -1.23549 D20 -1.21690 -0.00001 0.00000 -0.00018 -0.00018 -1.21709 D21 0.92873 -0.00001 0.00000 -0.00020 -0.00020 0.92854 D22 2.92209 -0.00001 0.00000 -0.00030 -0.00030 2.92179 D23 3.08784 0.00000 0.00000 0.00001 0.00001 3.08785 D24 -1.04971 0.00000 0.00000 0.00000 0.00000 -1.04971 D25 0.94364 0.00000 0.00000 -0.00010 -0.00010 0.94354 D26 0.00010 0.00001 0.00000 -0.00010 -0.00010 0.00000 D27 1.78091 0.00000 0.00000 -0.00048 -0.00049 1.78043 D28 -1.78819 -0.00001 0.00000 -0.00027 -0.00027 -1.78847 D29 -1.78044 0.00001 0.00000 0.00002 0.00002 -1.78043 D30 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D31 2.71444 -0.00001 0.00000 -0.00016 -0.00016 2.71429 D32 1.78813 0.00002 0.00000 0.00033 0.00033 1.78847 D33 -2.71424 0.00001 0.00000 -0.00005 -0.00005 -2.71429 D34 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D35 -0.90902 0.00001 0.00000 0.00019 0.00019 -0.90882 D36 -3.08794 0.00000 0.00000 0.00009 0.00009 -3.08785 D37 1.21706 0.00000 0.00000 0.00003 0.00003 1.21709 D38 -3.05448 0.00000 0.00000 0.00004 0.00004 -3.05445 D39 1.04978 -0.00001 0.00000 -0.00007 -0.00007 1.04971 D40 -0.92841 -0.00001 0.00000 -0.00013 -0.00013 -0.92854 D41 1.23512 0.00001 0.00000 0.00037 0.00037 1.23549 D42 -0.94380 0.00001 0.00000 0.00027 0.00027 -0.94354 D43 -2.92199 0.00000 0.00000 0.00020 0.00020 -2.92179 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000961 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-6.874118D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3798 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0897 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1149 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0856 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0819 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3818 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0828 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0834 -DE/DX = 0.0 ! ! R12 R(5,6) 2.1142 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0833 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0819 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7054 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.351 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.722 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3408 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1319 -DE/DX = 0.0 ! ! A7 A(2,3,4) 99.9157 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.746 -DE/DX = 0.0 ! ! A9 A(2,3,13) 120.9692 -DE/DX = 0.0 ! ! A10 A(4,3,9) 87.3871 -DE/DX = 0.0 ! ! A11 A(4,3,13) 102.07 -DE/DX = 0.0 ! ! A12 A(9,3,13) 113.3794 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.8791 -DE/DX = 0.0 ! ! A14 A(3,4,10) 89.6217 -DE/DX = 0.0 ! ! A15 A(3,4,14) 90.0579 -DE/DX = 0.0 ! ! A16 A(5,4,10) 120.8996 -DE/DX = 0.0 ! ! A17 A(5,4,14) 120.652 -DE/DX = 0.0 ! ! A18 A(10,4,14) 114.2106 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.8975 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.8838 -DE/DX = 0.0 ! ! A21 A(4,5,15) 120.6426 -DE/DX = 0.0 ! ! A22 A(6,5,11) 89.6297 -DE/DX = 0.0 ! ! A23 A(6,5,15) 90.0636 -DE/DX = 0.0 ! ! A24 A(11,5,15) 114.2237 -DE/DX = 0.0 ! ! A25 A(1,6,5) 99.9299 -DE/DX = 0.0 ! ! A26 A(1,6,12) 120.9544 -DE/DX = 0.0 ! ! A27 A(1,6,16) 121.7693 -DE/DX = 0.0 ! ! A28 A(5,6,12) 102.0534 -DE/DX = 0.0 ! ! A29 A(5,6,16) 87.4278 -DE/DX = 0.0 ! ! A30 A(12,6,16) 113.357 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7371 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7853 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0486 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 59.6361 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 170.2585 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -33.5067 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -109.9669 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.6556 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 156.8903 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -59.618 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 33.4624 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -170.257 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 109.9354 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -156.9841 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) -0.7035 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 52.0603 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 174.9961 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -70.7931 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -69.7233 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 53.2125 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 167.4233 -DE/DX = 0.0 ! ! D23 D(13,3,4,5) 176.9201 -DE/DX = 0.0 ! ! D24 D(13,3,4,10) -60.1441 -DE/DX = 0.0 ! ! D25 D(13,3,4,14) 54.0667 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.0059 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 102.0388 -DE/DX = 0.0 ! ! D28 D(3,4,5,15) -102.4559 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -102.0119 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 0.0209 -DE/DX = 0.0 ! ! D31 D(10,4,5,15) 155.5262 -DE/DX = 0.0 ! ! D32 D(14,4,5,6) 102.4525 -DE/DX = 0.0 ! ! D33 D(14,4,5,11) -155.5146 -DE/DX = 0.0 ! ! D34 D(14,4,5,15) -0.0093 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -52.0828 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) -176.926 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) 69.7324 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -175.009 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 60.1479 -DE/DX = 0.0 ! ! D40 D(11,5,6,16) -53.1938 -DE/DX = 0.0 ! ! D41 D(15,5,6,1) 70.7671 -DE/DX = 0.0 ! ! D42 D(15,5,6,12) -54.076 -DE/DX = 0.0 ! ! D43 D(15,5,6,16) -167.4176 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259843 0.706091 -0.285085 2 6 0 -1.260484 -0.704980 -0.285060 3 6 0 -0.380224 -1.410287 0.509695 4 6 0 1.456249 -0.691401 -0.254095 5 6 0 1.456481 0.690441 -0.254000 6 6 0 -0.378852 1.410240 0.509738 7 1 0 -1.846278 1.223789 -1.043653 8 1 0 -1.846801 -1.222001 -1.044180 9 1 0 -0.064506 -1.040154 1.480155 10 1 0 1.983770 -1.247580 0.510603 11 1 0 1.984560 1.246085 0.510715 12 1 0 -0.264619 2.480607 0.400900 13 1 0 -0.266989 -2.480720 0.400881 14 1 0 1.292099 -1.243633 -1.171576 15 1 0 1.292653 1.242689 -1.171501 16 1 0 -0.063857 1.040301 1.480491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411071 0.000000 3 C 2.425791 1.379837 0.000000 4 C 3.054685 2.716943 2.114901 0.000000 5 C 2.716547 3.054515 2.893056 1.381842 0.000000 6 C 1.379752 2.425517 2.820527 2.892738 2.114203 7 H 1.089653 2.153780 3.391248 3.898466 3.437474 8 H 2.153667 1.089652 2.144954 3.437428 3.897883 9 H 2.755771 2.158400 1.085573 2.332798 2.883688 10 H 3.869234 3.384181 2.369587 1.082763 2.149087 11 H 3.383939 3.869137 3.556475 2.148930 1.082773 12 H 2.147080 3.407382 3.894131 3.667702 2.568224 13 H 3.407649 2.147277 1.081892 2.569086 3.668171 14 H 3.331621 2.755311 2.377206 1.083364 2.147000 15 H 2.754797 3.331321 3.558542 2.146882 1.083340 16 H 2.158550 2.755919 2.654791 2.884147 2.332871 6 7 8 9 10 6 C 0.000000 7 H 2.145024 0.000000 8 H 3.390904 2.445790 0.000000 9 H 2.654233 3.830112 3.095466 0.000000 10 H 3.556120 4.815874 4.134160 2.275630 0.000000 11 H 2.369106 4.134232 4.815441 3.219530 2.493665 12 H 1.081934 2.483540 4.277951 3.687898 4.355074 13 H 3.894089 4.278343 2.483623 1.811370 2.568772 14 H 3.558361 3.994239 3.141559 2.985542 1.818832 15 H 2.376671 3.141590 3.993379 3.752936 3.083595 16 H 1.085559 3.095480 3.830256 2.080455 3.219916 11 12 13 14 15 11 H 0.000000 12 H 2.568056 0.000000 13 H 4.355527 4.961328 0.000000 14 H 3.083553 4.331976 2.536486 0.000000 15 H 1.818955 2.535741 4.332279 2.486322 0.000000 16 H 2.275703 1.811161 3.688416 3.753456 2.985656 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 1.259842 -0.706092 -0.285085 2 6 0 1.260484 0.704979 -0.285060 3 6 0 0.380225 1.410287 0.509695 4 6 0 -1.456249 0.691402 -0.254095 5 6 0 -1.456482 -0.690440 -0.254000 6 6 0 0.378851 -1.410240 0.509738 7 1 0 1.846277 -1.223790 -1.043653 8 1 0 1.846802 1.222000 -1.044180 9 1 0 0.064506 1.040154 1.480155 10 1 0 -1.983769 1.247581 0.510603 11 1 0 -1.984561 -1.246084 0.510715 12 1 0 0.264617 -2.480607 0.400900 13 1 0 0.266990 2.480720 0.400881 14 1 0 -1.292098 1.243634 -1.171576 15 1 0 -1.292654 -1.242688 -1.171501 16 1 0 0.063856 -1.040301 1.480491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991517 3.8665944 2.4557980 1|1| IMPERIAL COLLEGE-CHWS-126|FTS|RPM6|ZDO|C6H10|MK2815|31-Oct-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity||Title Card Req uired||0,1|C,-1.259843,0.706091,-0.285085|C,-1.260484,-0.70498,-0.2850 6|C,-0.380224,-1.410287,0.509695|C,1.456249,-0.691401,-0.254095|C,1.45 6481,0.690441,-0.254|C,-0.378852,1.41024,0.509738|H,-1.846278,1.223789 ,-1.043653|H,-1.846801,-1.222001,-1.04418|H,-0.064506,-1.040154,1.4801 55|H,1.98377,-1.24758,0.510603|H,1.98456,1.246085,0.510715|H,-0.264619 ,2.480607,0.4009|H,-0.266989,-2.48072,0.400881|H,1.292099,-1.243633,-1 .171576|H,1.292653,1.242689,-1.171501|H,-0.063857,1.040301,1.480491||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=2.539e-009|RMSF=3. 542e-005|Dipole=0.2090971,0.0002127,0.0582461|Polar=0.,0.,0.,0.,0.,0.| PG=C01 [X(C6H10)]||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 14:52:00 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=3900000,70=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\TransitionState\TS2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.259843,0.706091,-0.285085 C,0,-1.260484,-0.70498,-0.28506 C,0,-0.380224,-1.410287,0.509695 C,0,1.456249,-0.691401,-0.254095 C,0,1.456481,0.690441,-0.254 C,0,-0.378852,1.41024,0.509738 H,0,-1.846278,1.223789,-1.043653 H,0,-1.846801,-1.222001,-1.04418 H,0,-0.064506,-1.040154,1.480155 H,0,1.98377,-1.24758,0.510603 H,0,1.98456,1.246085,0.510715 H,0,-0.264619,2.480607,0.4009 H,0,-0.266989,-2.48072,0.400881 H,0,1.292099,-1.243633,-1.171576 H,0,1.292653,1.242689,-1.171501 H,0,-0.063857,1.040301,1.480491 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3798 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1149 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0819 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3818 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0828 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0834 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.1142 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7054 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.351 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.722 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.3408 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1319 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 99.9157 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.746 calculate D2E/DX2 analytically ! ! A9 A(2,3,13) 120.9692 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 87.3871 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 102.07 calculate D2E/DX2 analytically ! ! A12 A(9,3,13) 113.3794 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.8791 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 89.6217 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 90.0579 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 120.8996 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 120.652 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 114.2106 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.8975 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.8838 calculate D2E/DX2 analytically ! ! A21 A(4,5,15) 120.6426 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 89.6297 calculate D2E/DX2 analytically ! ! A23 A(6,5,15) 90.0636 calculate D2E/DX2 analytically ! ! A24 A(11,5,15) 114.2237 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 99.9299 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.9544 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 121.7693 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 102.0534 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 87.4278 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 113.357 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7371 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7853 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0486 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 59.6361 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 170.2585 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -33.5067 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -109.9669 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.6556 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 156.8903 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -59.618 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 33.4624 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,13) -170.257 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 109.9354 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -156.9841 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,13) -0.7035 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 52.0603 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 174.9961 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -70.7931 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -69.7233 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 53.2125 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 167.4233 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,5) 176.9201 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,10) -60.1441 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,14) 54.0667 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 0.0059 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 102.0388 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,15) -102.4559 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -102.0119 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 0.0209 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,15) 155.5262 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,6) 102.4525 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,11) -155.5146 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,15) -0.0093 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -52.0828 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,12) -176.926 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,16) 69.7324 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) -175.009 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) 60.1479 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,16) -53.1938 calculate D2E/DX2 analytically ! ! D41 D(15,5,6,1) 70.7671 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,12) -54.076 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,16) -167.4176 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 -1.259843 0.706091 -0.285085 2 6 0 -1.260484 -0.704980 -0.285060 3 6 0 -0.380224 -1.410287 0.509695 4 6 0 1.456249 -0.691401 -0.254095 5 6 0 1.456481 0.690441 -0.254000 6 6 0 -0.378852 1.410240 0.509738 7 1 0 -1.846278 1.223789 -1.043653 8 1 0 -1.846801 -1.222001 -1.044180 9 1 0 -0.064506 -1.040154 1.480155 10 1 0 1.983770 -1.247580 0.510603 11 1 0 1.984560 1.246085 0.510715 12 1 0 -0.264619 2.480607 0.400900 13 1 0 -0.266989 -2.480720 0.400881 14 1 0 1.292099 -1.243633 -1.171576 15 1 0 1.292653 1.242689 -1.171501 16 1 0 -0.063857 1.040301 1.480491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411071 0.000000 3 C 2.425791 1.379837 0.000000 4 C 3.054685 2.716943 2.114901 0.000000 5 C 2.716547 3.054515 2.893056 1.381842 0.000000 6 C 1.379752 2.425517 2.820527 2.892738 2.114203 7 H 1.089653 2.153780 3.391248 3.898466 3.437474 8 H 2.153667 1.089652 2.144954 3.437428 3.897883 9 H 2.755771 2.158400 1.085573 2.332798 2.883688 10 H 3.869234 3.384181 2.369587 1.082763 2.149087 11 H 3.383939 3.869137 3.556475 2.148930 1.082773 12 H 2.147080 3.407382 3.894131 3.667702 2.568224 13 H 3.407649 2.147277 1.081892 2.569086 3.668171 14 H 3.331621 2.755311 2.377206 1.083364 2.147000 15 H 2.754797 3.331321 3.558542 2.146882 1.083340 16 H 2.158550 2.755919 2.654791 2.884147 2.332871 6 7 8 9 10 6 C 0.000000 7 H 2.145024 0.000000 8 H 3.390904 2.445790 0.000000 9 H 2.654233 3.830112 3.095466 0.000000 10 H 3.556120 4.815874 4.134160 2.275630 0.000000 11 H 2.369106 4.134232 4.815441 3.219530 2.493665 12 H 1.081934 2.483540 4.277951 3.687898 4.355074 13 H 3.894089 4.278343 2.483623 1.811370 2.568772 14 H 3.558361 3.994239 3.141559 2.985542 1.818832 15 H 2.376671 3.141590 3.993379 3.752936 3.083595 16 H 1.085559 3.095480 3.830256 2.080455 3.219916 11 12 13 14 15 11 H 0.000000 12 H 2.568056 0.000000 13 H 4.355527 4.961328 0.000000 14 H 3.083553 4.331976 2.536486 0.000000 15 H 1.818955 2.535741 4.332279 2.486322 0.000000 16 H 2.275703 1.811161 3.688416 3.753456 2.985656 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 1.259842 -0.706092 -0.285085 2 6 0 1.260484 0.704979 -0.285060 3 6 0 0.380225 1.410287 0.509695 4 6 0 -1.456249 0.691402 -0.254095 5 6 0 -1.456482 -0.690440 -0.254000 6 6 0 0.378851 -1.410240 0.509738 7 1 0 1.846277 -1.223790 -1.043653 8 1 0 1.846802 1.222000 -1.044180 9 1 0 0.064506 1.040154 1.480155 10 1 0 -1.983769 1.247581 0.510603 11 1 0 -1.984561 -1.246084 0.510715 12 1 0 0.264617 -2.480607 0.400900 13 1 0 0.266990 2.480720 0.400881 14 1 0 -1.292098 1.243634 -1.171576 15 1 0 -1.292654 -1.242688 -1.171501 16 1 0 0.063856 -1.040301 1.480491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991517 3.8665944 2.4557980 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 144.0486351640 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\TransitionState\TS2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860248409 A.U. after 2 cycles NFock= 1 Conv=0.17D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.03D-08 Max=3.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=9.05D-09 Max=1.21D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.50 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 -- -1.05767 -0.95265 -0.92622 -0.80596 -0.75183 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53047 -0.51232 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46106 -0.44022 -0.42926 Alpha occ. eigenvalues -- -0.32754 -0.32531 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09827 0.18496 0.19365 Alpha virt. eigenvalues -- 0.20967 0.21011 0.21630 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153974 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153886 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268482 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280349 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280287 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268390 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862479 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850798 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862559 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862553 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865351 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865323 0.000000 0.000000 0.000000 14 H 0.000000 0.856132 0.000000 0.000000 15 H 0.000000 0.000000 0.856126 0.000000 16 H 0.000000 0.000000 0.000000 0.850798 Mulliken charges: 1 1 C -0.153974 2 C -0.153886 3 C -0.268482 4 C -0.280349 5 C -0.280287 6 C -0.268390 7 H 0.137521 8 H 0.137486 9 H 0.149202 10 H 0.137441 11 H 0.137447 12 H 0.134649 13 H 0.134677 14 H 0.143868 15 H 0.143874 16 H 0.149202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016453 2 C -0.016400 3 C 0.015396 4 C 0.000961 5 C 0.001035 6 C 0.015461 APT charges: 1 1 C -0.194486 2 C -0.194270 3 C -0.219776 4 C -0.303751 5 C -0.303785 6 C -0.219572 7 H 0.154327 8 H 0.154226 9 H 0.122192 10 H 0.150691 11 H 0.150692 12 H 0.154898 13 H 0.154929 14 H 0.135699 15 H 0.135696 16 H 0.122214 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040159 2 C -0.040044 3 C 0.057346 4 C -0.017362 5 C -0.017397 6 C 0.057541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0005 Z= 0.1480 Tot= 0.5517 N-N= 1.440486351640D+02 E-N=-2.461472458489D+02 KE=-2.102710330251D+01 Exact polarizability: 62.778 -0.003 67.156 -6.703 0.005 33.558 Approx polarizability: 52.497 -0.005 60.154 -7.631 0.005 24.969 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 --- -949.5950 -1.7496 -0.1874 -0.0065 1.1289 3.2897 Low frequencies --- 5.1333 145.1463 200.4769 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5101909 4.9048051 3.6317280 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 -- -949.5949 145.1462 200.4769 Red. masses -- 6.8275 2.0461 4.7248 Frc consts -- 3.6273 0.0254 0.1119 IR Inten -- 15.7388 0.5803 2.1968 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 -0.04 -0.01 -0.02 0.05 -0.12 0.08 -0.06 2 6 0.03 -0.11 -0.04 0.01 -0.02 -0.05 0.12 0.08 0.06 3 6 -0.33 -0.09 -0.09 0.07 0.05 -0.05 0.24 0.15 0.10 4 6 0.31 0.14 0.12 -0.07 -0.04 0.16 -0.02 -0.21 -0.09 5 6 0.31 -0.14 0.12 0.07 -0.04 -0.16 0.01 -0.21 0.09 6 6 -0.33 0.09 -0.09 -0.07 0.05 0.05 -0.24 0.15 -0.11 7 1 0.10 -0.05 0.13 0.00 -0.08 0.10 -0.22 0.04 -0.12 8 1 0.10 0.05 0.13 0.00 -0.08 -0.10 0.22 0.04 0.12 9 1 0.25 0.07 0.17 0.10 0.12 -0.02 0.03 0.10 0.01 10 1 -0.19 -0.05 -0.08 -0.02 -0.28 0.37 0.09 -0.09 -0.12 11 1 -0.19 0.05 -0.08 0.02 -0.28 -0.37 -0.09 -0.09 0.12 12 1 -0.10 0.06 -0.07 -0.06 0.04 0.14 -0.26 0.14 -0.10 13 1 -0.10 -0.06 -0.07 0.06 0.04 -0.14 0.26 0.14 0.10 14 1 -0.19 -0.05 -0.08 -0.20 0.21 0.29 0.17 -0.30 -0.09 15 1 -0.19 0.05 -0.08 0.20 0.21 -0.29 -0.17 -0.30 0.09 16 1 0.25 -0.07 0.17 -0.10 0.12 0.02 -0.03 0.10 -0.01 4 5 6 A A A Frequencies -- 272.3379 355.0947 406.9679 Red. masses -- 2.6559 2.7486 2.0293 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4109 0.6349 1.2526 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 0.03 0.12 2 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 3 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 0.05 0.01 0.06 4 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 -0.03 0.02 5 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 6 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 7 1 0.33 0.04 0.21 -0.19 0.11 -0.10 0.39 -0.01 0.36 8 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 9 1 -0.12 0.22 -0.14 0.02 0.47 0.07 0.28 -0.02 0.13 10 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 11 1 -0.03 0.01 0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 12 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 13 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 14 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 15 1 -0.20 0.00 0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 16 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 -0.28 -0.02 -0.13 7 8 9 A A A Frequencies -- 467.5016 592.4580 662.2495 Red. masses -- 3.6332 2.3566 1.0870 Frc consts -- 0.4679 0.4874 0.2809 IR Inten -- 3.5577 3.2379 6.0120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 2 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 3 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 4 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 5 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 6 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 7 1 -0.25 0.07 -0.22 -0.22 0.05 0.08 -0.03 0.00 -0.01 8 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 9 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 10 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 11 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 12 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 13 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 14 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.08 -0.08 15 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 16 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 10 11 12 A A A Frequencies -- 713.0330 796.8598 863.2788 Red. masses -- 1.1620 1.2234 1.0313 Frc consts -- 0.3481 0.4577 0.4528 IR Inten -- 23.7708 0.0023 9.0434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 2 6 -0.05 0.01 -0.03 0.07 0.02 0.03 0.01 0.00 0.00 3 6 0.00 0.04 -0.02 0.02 -0.03 0.03 0.00 0.00 0.00 4 6 0.03 0.00 0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 5 6 0.03 0.00 0.02 0.02 0.01 0.01 0.01 0.00 -0.03 6 6 0.00 -0.04 -0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 7 1 0.28 -0.02 0.25 0.05 0.01 0.06 -0.03 0.00 -0.03 8 1 0.28 0.02 0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 9 1 -0.29 -0.16 -0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 10 1 0.04 -0.01 0.04 -0.06 0.02 -0.04 -0.22 -0.42 0.16 11 1 0.04 0.01 0.04 0.06 0.02 0.04 -0.22 0.42 0.16 12 1 0.32 -0.10 0.31 0.40 -0.11 0.33 0.00 0.00 0.00 13 1 0.32 0.10 0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 14 1 -0.01 0.02 0.02 -0.03 -0.02 -0.03 0.05 0.42 0.26 15 1 -0.01 -0.02 0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 16 1 -0.29 0.16 -0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 13 14 15 A A A Frequencies -- 897.8770 924.1703 927.0363 Red. masses -- 1.2701 1.1335 1.0664 Frc consts -- 0.6033 0.5704 0.5399 IR Inten -- 8.9604 26.7190 0.8804 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.04 0.04 0.02 0.04 0.01 0.00 -0.01 2 6 0.01 0.04 0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 3 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 4 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.01 0.00 -0.05 5 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 6 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 7 1 -0.20 0.06 -0.20 -0.33 0.02 -0.27 0.00 0.02 -0.03 8 1 -0.20 -0.06 -0.20 -0.33 -0.02 -0.27 0.00 0.02 0.03 9 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 10 1 0.21 0.03 0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 11 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 12 1 -0.32 0.02 0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 13 1 -0.32 -0.02 0.06 0.45 0.03 0.03 -0.01 0.00 0.02 14 1 0.24 -0.01 0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 15 1 0.23 0.01 0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 16 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 16 17 18 A A A Frequencies -- 954.6646 973.4827 1035.5961 Red. masses -- 1.3245 1.4213 1.1317 Frc consts -- 0.7112 0.7936 0.7151 IR Inten -- 5.4484 2.0783 0.7655 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 2 6 0.04 0.02 0.03 0.10 0.02 0.08 0.01 -0.02 0.02 3 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 -0.03 0.03 -0.02 4 6 -0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 5 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 6 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 0.03 0.03 0.02 7 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 8 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 0.03 -0.07 0.00 9 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 0.39 0.02 0.12 10 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 -0.05 -0.16 11 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 -0.05 0.16 12 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 -0.20 0.08 -0.27 13 1 -0.04 0.11 0.42 0.17 0.01 0.05 0.19 0.08 0.27 14 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 -0.10 15 1 -0.21 0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 0.10 16 1 0.31 0.23 -0.01 0.20 0.00 0.07 -0.39 0.02 -0.12 19 20 21 A A A Frequencies -- 1047.8445 1092.2914 1092.7090 Red. masses -- 1.4823 1.2160 1.3283 Frc consts -- 0.9589 0.8548 0.9344 IR Inten -- 10.1373 108.6934 4.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.07 0.00 -0.02 -0.02 -0.01 0.01 -0.01 2 6 -0.01 -0.06 0.07 0.00 0.01 -0.03 0.01 0.02 0.00 3 6 -0.01 0.10 -0.04 0.07 0.02 0.05 -0.05 -0.03 -0.03 4 6 -0.03 0.00 -0.01 0.06 0.01 0.02 -0.08 -0.01 -0.02 5 6 0.03 0.00 0.01 0.03 -0.01 0.02 0.09 -0.01 0.02 6 6 0.01 0.10 0.04 0.05 -0.01 0.04 0.07 -0.04 0.04 7 1 0.04 -0.20 0.06 0.00 -0.07 0.01 0.00 0.07 -0.04 8 1 -0.04 -0.20 -0.06 0.00 0.05 0.00 0.00 0.09 0.04 9 1 0.15 -0.31 -0.10 -0.37 -0.07 -0.13 0.27 0.13 0.13 10 1 0.13 0.02 0.08 -0.34 -0.09 -0.18 0.21 0.08 0.10 11 1 -0.13 0.02 -0.08 -0.26 0.06 -0.14 -0.31 0.10 -0.16 12 1 0.39 0.05 -0.28 -0.20 0.03 -0.13 -0.36 0.04 -0.12 13 1 -0.39 0.05 0.28 -0.30 -0.04 -0.16 0.27 0.02 0.07 14 1 0.20 0.04 0.05 -0.41 -0.09 -0.12 0.28 0.00 0.05 15 1 -0.20 0.04 -0.05 -0.31 0.08 -0.10 -0.40 0.02 -0.09 16 1 -0.15 -0.31 0.10 -0.28 0.03 -0.09 -0.37 0.14 -0.16 22 23 24 A A A Frequencies -- 1132.4471 1176.4313 1247.8266 Red. masses -- 1.4925 1.2990 1.1550 Frc consts -- 1.1277 1.0592 1.0596 IR Inten -- 0.3250 3.2359 0.8788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 3 6 0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 4 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 6 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 7 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 8 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 9 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 10 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 11 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 12 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 13 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 14 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 15 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 16 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 25 26 27 A A A Frequencies -- 1298.0664 1306.1114 1324.1593 Red. masses -- 1.1636 1.0429 1.1123 Frc consts -- 1.1552 1.0482 1.1491 IR Inten -- 4.1901 0.3263 23.9044 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 5 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 6 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 0.18 0.29 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 8 1 0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 9 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 10 1 0.03 0.00 0.02 0.08 0.43 -0.23 -0.07 -0.39 0.29 11 1 0.03 0.00 0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.28 12 1 -0.16 -0.01 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 13 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 14 1 0.02 -0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 15 1 0.02 0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 16 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 28 29 30 A A A Frequencies -- 1328.2253 1388.6837 1443.7920 Red. masses -- 1.1035 2.1698 3.8967 Frc consts -- 1.1470 2.4654 4.7858 IR Inten -- 9.6562 15.5321 1.3793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 0.05 0.21 -0.04 2 6 0.02 -0.03 -0.03 0.07 0.12 -0.07 0.05 -0.21 -0.04 3 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 0.03 0.08 0.06 4 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.07 0.26 -0.03 5 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.07 -0.25 -0.03 6 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 0.03 -0.08 0.06 7 1 0.06 0.17 -0.05 0.15 0.18 -0.18 -0.09 -0.03 -0.01 8 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 -0.09 0.03 -0.01 9 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 -0.25 -0.08 -0.09 10 1 0.00 0.00 0.01 0.05 -0.02 0.08 0.14 -0.04 0.31 11 1 0.00 0.00 -0.01 0.05 0.02 0.08 0.14 0.04 0.31 12 1 0.26 -0.01 -0.42 0.25 -0.06 -0.41 -0.24 -0.02 0.05 13 1 -0.26 0.00 0.42 0.25 0.06 -0.41 -0.24 0.02 0.05 14 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 0.30 -0.06 -0.12 15 1 0.00 -0.02 0.01 0.08 0.03 -0.02 0.30 0.06 -0.12 16 1 0.15 0.44 -0.09 0.01 0.32 -0.01 -0.25 0.08 -0.09 31 32 33 A A A Frequencies -- 1605.7715 1609.6577 2704.7093 Red. masses -- 8.9497 7.0492 1.0872 Frc consts -- 13.5964 10.7612 4.6860 IR Inten -- 1.5989 0.1684 0.7305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.34 0.12 0.25 0.22 -0.24 0.00 0.00 0.00 2 6 -0.15 0.35 0.13 -0.24 0.20 0.23 0.00 0.00 0.00 3 6 0.13 -0.15 -0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 4 6 0.01 0.39 0.01 0.01 0.00 0.01 0.02 0.00 -0.05 5 6 0.01 -0.39 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.05 6 6 0.11 0.14 -0.12 -0.20 -0.19 0.21 0.00 -0.01 -0.01 7 1 0.01 -0.04 0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 8 1 0.01 0.01 0.07 0.08 -0.37 -0.01 -0.02 -0.02 0.03 9 1 0.12 0.14 -0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 10 1 -0.11 -0.01 0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 11 1 -0.11 0.00 0.18 0.06 -0.03 0.01 0.24 0.27 -0.33 12 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 0.01 0.09 0.00 13 1 0.05 -0.10 -0.04 -0.02 -0.16 0.09 -0.01 0.08 0.00 14 1 0.08 0.00 -0.19 -0.01 -0.02 -0.01 -0.06 -0.26 0.39 15 1 0.08 0.00 -0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 16 1 0.11 -0.13 -0.01 -0.10 0.17 0.09 -0.05 0.05 0.14 34 35 36 A A A Frequencies -- 2708.7083 2711.7550 2735.8378 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8811 IR Inten -- 26.4984 10.0153 86.9527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 5 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 6 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 7 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 -0.02 0.02 0.02 8 1 0.09 0.08 -0.11 0.11 0.10 -0.14 -0.02 -0.02 0.02 9 1 -0.18 -0.16 0.52 -0.17 -0.16 0.49 0.01 0.01 -0.03 10 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 0.24 -0.28 -0.34 11 1 0.03 0.03 -0.04 0.06 0.07 -0.09 0.24 0.29 -0.34 12 1 0.05 0.36 0.01 -0.05 -0.37 -0.01 -0.01 -0.06 0.00 13 1 0.05 -0.35 0.01 0.05 -0.37 0.01 -0.01 0.06 0.00 14 1 0.00 0.02 -0.02 -0.02 -0.07 0.10 0.06 0.27 -0.39 15 1 0.00 -0.02 -0.02 0.02 -0.07 -0.10 0.06 -0.27 -0.39 16 1 -0.18 0.16 0.53 0.16 -0.16 -0.48 0.01 -0.01 -0.03 37 38 39 A A A Frequencies -- 2752.1266 2758.4149 2762.5819 Red. masses -- 1.0730 1.0527 1.0516 Frc consts -- 4.7883 4.7194 4.7288 IR Inten -- 65.9613 90.5593 28.0233 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 2 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 3 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 4 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 6 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 7 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.01 -0.01 -0.02 8 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.02 0.02 9 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 10 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 11 1 0.01 0.01 -0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 12 1 0.02 0.16 0.01 0.04 0.28 0.03 0.06 0.50 0.05 13 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 14 1 0.01 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 15 1 -0.01 0.02 0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 16 1 -0.04 0.03 0.11 0.02 -0.04 -0.07 0.10 -0.13 -0.32 40 41 42 A A A Frequencies -- 2763.7824 2771.6665 2774.1116 Red. masses -- 1.0708 1.0499 1.0525 Frc consts -- 4.8189 4.7523 4.7721 IR Inten -- 118.3377 24.7473 141.0044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 4 6 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 6 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 7 1 0.34 -0.29 -0.43 -0.04 0.03 0.05 -0.04 0.03 0.05 8 1 0.34 0.29 -0.43 -0.04 -0.03 0.04 0.04 0.03 -0.05 9 1 0.07 0.07 -0.20 0.09 0.12 -0.29 0.06 0.07 -0.18 10 1 -0.07 0.07 0.10 0.13 -0.13 -0.18 0.21 -0.22 -0.31 11 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 -0.21 -0.22 0.31 12 1 0.01 0.10 0.01 0.06 0.51 0.05 -0.03 -0.26 -0.03 13 1 0.01 -0.09 0.01 0.06 -0.51 0.05 0.03 -0.26 0.03 14 1 0.03 0.10 -0.16 -0.04 -0.12 0.20 -0.07 -0.22 0.37 15 1 0.03 -0.10 -0.16 -0.04 0.11 0.20 0.07 -0.22 -0.37 16 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 -0.06 0.07 0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24754 466.75213 734.88991 X 0.99964 0.00009 -0.02686 Y -0.00009 1.00000 0.00000 Z 0.02686 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18557 0.11786 Rotational constants (GHZ): 4.39915 3.86659 2.45580 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.5 (Joules/Mol) 81.09381 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.83 288.44 391.83 510.90 585.54 (Kelvin) 672.63 852.41 952.83 1025.89 1146.50 1242.06 1291.84 1329.67 1333.80 1373.55 1400.62 1489.99 1507.61 1571.56 1572.16 1629.34 1692.62 1795.34 1867.63 1879.20 1905.17 1911.02 1998.00 2077.29 2310.34 2315.94 3891.47 3897.22 3901.61 3936.26 3959.69 3968.74 3974.73 3976.46 3987.80 3991.32 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.932 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.937 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128932D-45 -45.889640 -105.664800 Total V=0 0.356830D+14 13.552462 31.205697 Vib (Bot) 0.328503D-58 -58.483461 -134.663145 Vib (Bot) 1 0.139893D+01 0.145795 0.335704 Vib (Bot) 2 0.994424D+00 -0.002429 -0.005592 Vib (Bot) 3 0.708790D+00 -0.149482 -0.344196 Vib (Bot) 4 0.517852D+00 -0.285794 -0.658066 Vib (Bot) 5 0.435717D+00 -0.360796 -0.830763 Vib (Bot) 6 0.361558D+00 -0.441822 -1.017334 Vib (Bot) 7 0.253987D+00 -0.595188 -1.370471 Vib (V=0) 0.909161D+01 0.958641 2.207352 Vib (V=0) 1 0.198560D+01 0.297891 0.685919 Vib (V=0) 2 0.161305D+01 0.207648 0.478126 Vib (V=0) 3 0.136740D+01 0.135896 0.312912 Vib (V=0) 4 0.121984D+01 0.086303 0.198720 Vib (V=0) 5 0.116321D+01 0.065659 0.151184 Vib (V=0) 6 0.111703D+01 0.048064 0.110672 Vib (V=0) 7 0.106081D+01 0.025638 0.059034 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134284D+06 5.128024 11.807711 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085638 -0.000088515 0.000012422 2 6 0.000012824 -0.000025468 -0.000017727 3 6 0.000043631 0.000101976 -0.000023682 4 6 -0.000085770 -0.000009573 -0.000002901 5 6 -0.000052361 -0.000029723 0.000010053 6 6 0.000101291 0.000054752 0.000029805 7 1 0.000020988 -0.000004928 -0.000022522 8 1 -0.000017921 -0.000004445 -0.000003847 9 1 -0.000002691 -0.000028431 0.000009669 10 1 0.000007316 -0.000008021 0.000001253 11 1 0.000010379 0.000026678 -0.000003331 12 1 -0.000007067 0.000009087 0.000003032 13 1 -0.000004603 0.000003707 -0.000002167 14 1 0.000020191 0.000014090 0.000013998 15 1 0.000032418 0.000005112 -0.000000904 16 1 0.000007014 -0.000016297 -0.000003152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101976 RMS 0.000035419 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093054 RMS 0.000016200 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 --- -0.10213 0.00172 0.00749 0.00995 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02700 0.02800 Eigenvalues --- 0.03031 0.03067 0.03219 0.04148 0.04158 Eigenvalues --- 0.04301 0.04757 0.04799 0.05107 0.06053 Eigenvalues --- 0.06092 0.06244 0.07166 0.08998 0.10733 Eigenvalues --- 0.11016 0.12595 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26064 0.26622 0.27253 0.27334 Eigenvalues --- 0.27569 0.27905 0.28108 0.40485 0.56155 Eigenvalues --- 0.56687 0.64378 Eigenvectors required to have negative eigenvalues: R12 R6 R9 R1 D33 1 0.59269 0.59257 -0.16038 0.15744 -0.15615 D31 D7 D12 R2 R4 1 0.15613 0.13972 -0.13965 -0.13652 -0.13651 Angle between quadratic step and forces= 71.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021844 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66654 -0.00003 0.00000 0.00007 0.00007 2.66661 R2 2.60735 0.00009 0.00000 0.00003 0.00003 2.60738 R3 2.05914 0.00000 0.00000 0.00003 0.00003 2.05918 R4 2.60751 -0.00003 0.00000 -0.00014 -0.00014 2.60738 R5 2.05914 0.00001 0.00000 0.00003 0.00003 2.05918 R6 3.99658 -0.00005 0.00000 -0.00032 -0.00032 3.99626 R7 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05141 R8 2.04448 0.00000 0.00000 0.00006 0.00006 2.04454 R9 2.61130 -0.00001 0.00000 -0.00016 -0.00016 2.61114 R10 2.04613 0.00001 0.00000 0.00006 0.00006 2.04619 R11 2.04726 -0.00002 0.00000 -0.00006 -0.00006 2.04720 R12 3.99526 -0.00003 0.00000 0.00100 0.00100 3.99626 R13 2.04614 0.00002 0.00000 0.00005 0.00005 2.04619 R14 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 R15 2.04456 0.00001 0.00000 -0.00002 -0.00002 2.04454 R16 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A1 2.10671 0.00001 0.00000 0.00013 0.00013 2.10684 A2 2.06561 -0.00001 0.00000 -0.00016 -0.00016 2.06545 A3 2.09694 0.00000 0.00000 -0.00008 -0.00008 2.09686 A4 2.10700 -0.00002 0.00000 -0.00015 -0.00015 2.10684 A5 2.06544 0.00001 0.00000 0.00002 0.00002 2.06545 A6 2.09670 0.00002 0.00000 0.00016 0.00016 2.09686 A7 1.74386 0.00002 0.00000 0.00015 0.00015 1.74401 A8 2.12487 0.00002 0.00000 0.00034 0.00034 2.12521 A9 2.11131 -0.00002 0.00000 -0.00019 -0.00019 2.11113 A10 1.52519 0.00000 0.00000 0.00018 0.00018 1.52537 A11 1.78146 0.00000 0.00000 -0.00011 -0.00011 1.78134 A12 1.97884 -0.00001 0.00000 -0.00023 -0.00023 1.97862 A13 1.91775 0.00002 0.00000 0.00015 0.00015 1.91790 A14 1.56419 0.00000 0.00000 -0.00019 -0.00019 1.56401 A15 1.57181 0.00000 0.00000 0.00028 0.00028 1.57209 A16 2.11010 0.00000 0.00000 0.00003 0.00003 2.11013 A17 2.10577 0.00000 0.00000 -0.00003 -0.00003 2.10574 A18 1.99335 0.00000 0.00000 -0.00010 -0.00010 1.99325 A19 1.91807 -0.00002 0.00000 -0.00017 -0.00017 1.91790 A20 2.10982 0.00002 0.00000 0.00031 0.00031 2.11013 A21 2.10561 -0.00001 0.00000 0.00013 0.00013 2.10574 A22 1.56433 0.00000 0.00000 -0.00033 -0.00033 1.56401 A23 1.57191 0.00003 0.00000 0.00018 0.00018 1.57208 A24 1.99358 -0.00001 0.00000 -0.00033 -0.00033 1.99325 A25 1.74411 0.00000 0.00000 -0.00010 -0.00010 1.74401 A26 2.11105 0.00000 0.00000 0.00007 0.00007 2.11113 A27 2.12527 -0.00001 0.00000 -0.00007 -0.00007 2.12521 A28 1.78117 0.00000 0.00000 0.00017 0.00017 1.78134 A29 1.52590 -0.00001 0.00000 -0.00053 -0.00053 1.52537 A30 1.97845 0.00000 0.00000 0.00016 0.00016 1.97862 D1 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 D2 -2.96247 0.00001 0.00000 -0.00014 -0.00014 -2.96261 D3 2.96331 -0.00001 0.00000 -0.00070 -0.00070 2.96261 D4 0.00085 -0.00001 0.00000 -0.00085 -0.00085 0.00000 D5 1.04085 -0.00001 0.00000 -0.00016 -0.00016 1.04069 D6 2.97157 0.00000 0.00000 0.00002 0.00002 2.97159 D7 -0.58480 0.00000 0.00000 0.00055 0.00055 -0.58425 D8 -1.91928 0.00001 0.00000 0.00057 0.00057 -1.91871 D9 0.01144 0.00002 0.00000 0.00075 0.00075 0.01219 D10 2.73825 0.00002 0.00000 0.00128 0.00128 2.73953 D11 -1.04053 0.00000 0.00000 -0.00016 -0.00016 -1.04069 D12 0.58403 0.00002 0.00000 0.00022 0.00022 0.58425 D13 -2.97155 0.00000 0.00000 -0.00005 -0.00005 -2.97159 D14 1.91874 0.00000 0.00000 -0.00002 -0.00002 1.91871 D15 -2.73989 0.00002 0.00000 0.00036 0.00036 -2.73953 D16 -0.01228 0.00000 0.00000 0.00009 0.00009 -0.01219 D17 0.90862 0.00002 0.00000 0.00020 0.00020 0.90882 D18 3.05426 0.00002 0.00000 0.00019 0.00019 3.05445 D19 -1.23557 0.00001 0.00000 0.00008 0.00008 -1.23549 D20 -1.21690 -0.00001 0.00000 -0.00018 -0.00018 -1.21709 D21 0.92873 -0.00001 0.00000 -0.00020 -0.00020 0.92854 D22 2.92209 -0.00001 0.00000 -0.00030 -0.00030 2.92179 D23 3.08784 0.00000 0.00000 0.00001 0.00001 3.08785 D24 -1.04971 0.00000 0.00000 0.00000 0.00000 -1.04971 D25 0.94364 0.00000 0.00000 -0.00010 -0.00010 0.94354 D26 0.00010 0.00001 0.00000 -0.00010 -0.00010 0.00000 D27 1.78091 0.00000 0.00000 -0.00049 -0.00049 1.78043 D28 -1.78819 -0.00001 0.00000 -0.00027 -0.00027 -1.78847 D29 -1.78044 0.00001 0.00000 0.00002 0.00002 -1.78043 D30 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D31 2.71444 -0.00001 0.00000 -0.00016 -0.00016 2.71429 D32 1.78813 0.00002 0.00000 0.00033 0.00033 1.78847 D33 -2.71424 0.00001 0.00000 -0.00005 -0.00005 -2.71429 D34 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D35 -0.90902 0.00001 0.00000 0.00019 0.00019 -0.90882 D36 -3.08794 0.00000 0.00000 0.00009 0.00009 -3.08785 D37 1.21706 0.00000 0.00000 0.00003 0.00003 1.21709 D38 -3.05448 0.00000 0.00000 0.00004 0.00004 -3.05445 D39 1.04978 -0.00001 0.00000 -0.00007 -0.00007 1.04971 D40 -0.92841 -0.00001 0.00000 -0.00013 -0.00013 -0.92854 D41 1.23512 0.00001 0.00000 0.00037 0.00037 1.23549 D42 -0.94380 0.00001 0.00000 0.00027 0.00027 -0.94354 D43 -2.92199 0.00000 0.00000 0.00020 0.00020 -2.92179 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000961 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-6.874076D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3798 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0897 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1149 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0856 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0819 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3818 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0828 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0834 -DE/DX = 0.0 ! ! R12 R(5,6) 2.1142 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0833 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0819 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7054 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.351 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.722 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3408 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1319 -DE/DX = 0.0 ! ! A7 A(2,3,4) 99.9157 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.746 -DE/DX = 0.0 ! ! A9 A(2,3,13) 120.9692 -DE/DX = 0.0 ! ! A10 A(4,3,9) 87.3871 -DE/DX = 0.0 ! ! A11 A(4,3,13) 102.07 -DE/DX = 0.0 ! ! A12 A(9,3,13) 113.3794 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.8791 -DE/DX = 0.0 ! ! A14 A(3,4,10) 89.6217 -DE/DX = 0.0 ! ! A15 A(3,4,14) 90.0579 -DE/DX = 0.0 ! ! A16 A(5,4,10) 120.8996 -DE/DX = 0.0 ! ! A17 A(5,4,14) 120.652 -DE/DX = 0.0 ! ! A18 A(10,4,14) 114.2106 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.8975 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.8838 -DE/DX = 0.0 ! ! A21 A(4,5,15) 120.6426 -DE/DX = 0.0 ! ! A22 A(6,5,11) 89.6297 -DE/DX = 0.0 ! ! A23 A(6,5,15) 90.0636 -DE/DX = 0.0 ! ! A24 A(11,5,15) 114.2237 -DE/DX = 0.0 ! ! A25 A(1,6,5) 99.9299 -DE/DX = 0.0 ! ! A26 A(1,6,12) 120.9544 -DE/DX = 0.0 ! ! A27 A(1,6,16) 121.7693 -DE/DX = 0.0 ! ! A28 A(5,6,12) 102.0534 -DE/DX = 0.0 ! ! A29 A(5,6,16) 87.4278 -DE/DX = 0.0 ! ! A30 A(12,6,16) 113.357 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7371 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7853 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0486 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 59.6361 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 170.2585 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -33.5067 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -109.9669 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.6556 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 156.8903 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -59.618 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 33.4624 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -170.257 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 109.9354 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -156.9841 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) -0.7035 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 52.0603 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 174.9961 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -70.7931 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -69.7233 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 53.2125 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 167.4233 -DE/DX = 0.0 ! ! D23 D(13,3,4,5) 176.9201 -DE/DX = 0.0 ! ! D24 D(13,3,4,10) -60.1441 -DE/DX = 0.0 ! ! D25 D(13,3,4,14) 54.0667 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.0059 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 102.0388 -DE/DX = 0.0 ! ! D28 D(3,4,5,15) -102.4559 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -102.0119 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 0.0209 -DE/DX = 0.0 ! ! D31 D(10,4,5,15) 155.5262 -DE/DX = 0.0 ! ! D32 D(14,4,5,6) 102.4525 -DE/DX = 0.0 ! ! D33 D(14,4,5,11) -155.5146 -DE/DX = 0.0 ! ! D34 D(14,4,5,15) -0.0093 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -52.0828 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) -176.926 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) 69.7324 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -175.009 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 60.1479 -DE/DX = 0.0 ! ! D40 D(11,5,6,16) -53.1938 -DE/DX = 0.0 ! ! D41 D(15,5,6,1) 70.7671 -DE/DX = 0.0 ! ! D42 D(15,5,6,12) -54.076 -DE/DX = 0.0 ! ! 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THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 14:52:06 2017.