Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10104. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folde r\Ts_freeze2_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=2,75=-5,140=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=1,75=-5,135=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 0.38181 -1.40973 0.5098 H 0.06558 -1.04007 1.48024 H 0.26963 -2.4803 0.40102 C 1.26139 -0.70378 -0.28499 H 1.84847 -1.22024 -1.04392 C 1.25917 0.70735 -0.28514 H 1.84452 1.22549 -1.04425 C 0.37744 1.41078 0.50962 H 0.06261 1.04042 1.48027 H 0.26213 2.481 0.40064 C -1.45543 -0.69294 -0.2543 H -1.98214 -1.25022 0.51018 H -1.29069 -1.24457 -1.17197 C -1.45757 0.68883 -0.25374 H -1.29485 1.24172 -1.17105 H -1.986 1.24374 0.5113 Add virtual bond connecting atoms C11 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.115 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1145 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3686 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7642 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.3924 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9621 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.0617 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.9193 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1424 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7112 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3423 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3423 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7134 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1402 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7633 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.956 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9366 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3676 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 87.3999 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 102.0568 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 89.6024 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.0783 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.8841 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2033 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9064 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6493 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8903 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.0619 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 89.6258 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6497 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.8986 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2055 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 156.9663 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.4722 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.6874 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.249 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -109.9409 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 59.6206 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -53.2334 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -167.4367 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 69.7028 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 60.1129 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -54.0904 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -176.9509 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -175.0366 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 70.7601 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -52.1004 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.7386 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0065 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.007 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.7521 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 33.483 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -170.2615 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -59.6296 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -156.9557 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.7002 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.9317 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.0409 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.8144 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 174.9799 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -69.7637 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 167.381 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 53.1753 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 176.8896 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 54.0343 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -60.1713 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) 0.0351 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 102.4934 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -101.9953 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 102.0354 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.5063 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.005 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -102.4396 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0187 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5301 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 0.381806 -1.409733 0.509801 2 1 0 0.065577 -1.040066 1.480241 3 1 0 0.269626 -2.480296 0.401020 4 6 0 1.261388 -0.703775 -0.284986 5 1 0 1.848465 -1.220240 -1.043921 6 6 0 1.259165 0.707347 -0.285137 7 1 0 1.844517 1.225494 -1.044251 8 6 0 0.377436 1.410775 0.509615 9 1 0 0.062609 1.040416 1.480273 10 1 0 0.262125 2.481003 0.400642 11 6 0 -1.455428 -0.692939 -0.254295 12 1 0 -1.982144 -1.250222 0.510183 13 1 0 -1.290693 -1.244571 -1.171974 14 6 0 -1.457573 0.688828 -0.253742 15 1 0 -1.294850 1.241719 -1.171046 16 1 0 -1.985999 1.243742 0.511301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085545 0.000000 3 H 1.081907 1.811247 0.000000 4 C 1.379756 2.158491 2.147143 0.000000 5 H 2.145005 3.095569 2.483612 1.089669 0.000000 6 C 2.425637 2.755842 3.407502 1.411124 2.153745 7 H 3.391021 3.830202 4.278080 2.153741 2.445737 8 C 2.820511 2.654429 3.894079 2.425713 3.391112 9 H 2.654606 2.080484 3.688232 2.755978 3.830327 10 H 3.894107 3.688101 4.961305 3.407554 4.278135 11 C 2.114962 2.332931 2.569026 2.717011 3.437625 12 H 2.369326 2.275596 2.568164 3.383991 4.133969 13 H 2.377582 2.985889 2.536912 2.755417 3.141863 14 C 2.893142 2.883706 3.668143 3.055007 3.898565 15 H 3.559019 3.753216 4.332710 3.332327 3.994726 16 H 3.556323 3.219253 4.355280 3.869421 4.815915 6 7 8 9 10 6 C 0.000000 7 H 1.089664 0.000000 8 C 1.379814 2.145030 0.000000 9 H 2.158554 3.095589 1.085568 0.000000 10 H 2.147146 2.483542 1.081924 1.811270 0.000000 11 C 3.054630 3.897955 2.892847 2.884039 3.667811 12 H 3.869198 4.815472 3.556476 3.220111 4.355546 13 H 3.331402 3.993379 3.558266 3.753266 4.331774 14 C 2.716983 3.437545 2.114516 2.332676 2.568554 15 H 2.755609 3.141968 2.376919 2.985416 2.535784 16 H 3.384246 4.134359 2.369331 2.275312 2.568486 11 12 13 14 15 11 C 0.000000 12 H 1.082784 0.000000 13 H 1.083314 1.818733 0.000000 14 C 1.381769 2.149109 2.146865 0.000000 15 H 2.146886 3.083614 2.486294 1.083335 0.000000 16 H 2.149041 2.493967 3.083596 1.082799 1.818786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381809 -1.409732 0.509801 2 1 0 0.065579 -1.040066 1.480241 3 1 0 0.269632 -2.480295 0.401020 4 6 0 1.261390 -0.703772 -0.284986 5 1 0 1.848468 -1.220236 -1.043921 6 6 0 1.259163 0.707350 -0.285137 7 1 0 1.844514 1.225498 -1.044251 8 6 0 0.377433 1.410776 0.509615 9 1 0 0.062607 1.040416 1.480273 10 1 0 0.262120 2.481004 0.400642 11 6 0 -1.455426 -0.692942 -0.254295 12 1 0 -1.982141 -1.250226 0.510183 13 1 0 -1.290690 -1.244574 -1.171974 14 6 0 -1.457574 0.688825 -0.253742 15 1 0 -1.294853 1.241716 -1.171046 16 1 0 -1.986002 1.243738 0.511301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991828 3.8660455 2.4555758 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 144.0463251989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860195507 A.U. after 16 cycles NFock= 15 Conv=0.23D-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=5.75D-04 Max=5.62D-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=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-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 -- -1.05765 -0.95267 -0.92621 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268489 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850790 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865335 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153851 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862499 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153954 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268407 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850795 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865345 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280320 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862549 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856150 0.000000 0.000000 0.000000 14 C 0.000000 4.280330 0.000000 0.000000 15 H 0.000000 0.000000 0.856136 0.000000 16 H 0.000000 0.000000 0.000000 0.862555 Mulliken charges: 1 1 C -0.268489 2 H 0.149210 3 H 0.134665 4 C -0.153851 5 H 0.137501 6 C -0.153954 7 H 0.137505 8 C -0.268407 9 H 0.149205 10 H 0.134655 11 C -0.280320 12 H 0.137451 13 H 0.143850 14 C -0.280330 15 H 0.143864 16 H 0.137445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015386 4 C -0.016351 6 C -0.016449 8 C 0.015453 11 C 0.000981 14 C 0.000979 APT charges: 1 1 C -0.268489 2 H 0.149210 3 H 0.134665 4 C -0.153851 5 H 0.137501 6 C -0.153954 7 H 0.137505 8 C -0.268407 9 H 0.149205 10 H 0.134655 11 C -0.280320 12 H 0.137451 13 H 0.143850 14 C -0.280330 15 H 0.143864 16 H 0.137445 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015386 4 C -0.016351 6 C -0.016449 8 C 0.015453 11 C 0.000981 14 C 0.000979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0006 Z= 0.1477 Tot= 0.5518 N-N= 1.440463251989D+02 E-N=-2.461427105650D+02 KE=-2.102702691780D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.483 -0.012 60.151 -7.643 -0.011 24.970 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 -0.000008182 0.000006169 -0.000007553 2 1 -0.000004178 -0.000001405 0.000004843 3 1 0.000003676 -0.000003964 0.000000447 4 6 -0.000007786 0.000022570 -0.000001877 5 1 -0.000001611 0.000000910 -0.000000894 6 6 -0.000022856 0.000002699 0.000023965 7 1 0.000000063 -0.000000443 0.000000854 8 6 0.000025297 -0.000020774 -0.000015024 9 1 0.000003513 0.000000833 -0.000003499 10 1 0.000002433 0.000000121 0.000002580 11 6 0.000005252 0.000011380 0.000004280 12 1 -0.000000406 0.000003044 0.000004869 13 1 0.000003985 -0.000004164 -0.000003601 14 6 0.000007152 -0.000016769 -0.000005818 15 1 -0.000007449 -0.000001959 -0.000003792 16 1 0.000001099 0.000001752 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025297 RMS 0.000009073 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039393 RMS 0.000005717 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 --- -0.10198 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11015 0.12589 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26064 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40484 0.56155 Eigenvalues --- 0.56699 0.64380 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R6 D39 1 -0.59270 -0.59261 0.16022 -0.15736 0.15624 D43 D20 D2 R8 R3 1 -0.15612 0.13976 -0.13969 0.13644 0.13637 RFO step: Lambda0=9.552775238D-13 Lambda=-3.16385373D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029915 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05138 0.00001 0.00000 0.00002 0.00002 2.05141 R2 2.04451 0.00000 0.00000 0.00003 0.00003 2.04454 R3 2.60736 0.00000 0.00000 0.00002 0.00002 2.60738 R4 3.99670 -0.00001 0.00000 -0.00044 -0.00044 3.99626 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66664 -0.00002 0.00000 -0.00003 -0.00003 2.66661 R7 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R8 2.60747 -0.00004 0.00000 -0.00009 -0.00009 2.60738 R9 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R10 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R11 3.99586 0.00001 0.00000 0.00040 0.00040 3.99626 R12 2.04616 0.00000 0.00000 0.00002 0.00002 2.04619 R13 2.04717 0.00001 0.00000 0.00003 0.00003 2.04720 R14 2.61116 -0.00002 0.00000 -0.00002 -0.00002 2.61114 R15 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97865 0.00000 0.00000 -0.00004 -0.00004 1.97862 A2 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A3 1.52529 0.00000 0.00000 0.00009 0.00009 1.52537 A4 2.11119 0.00000 0.00000 -0.00006 -0.00006 2.11113 A5 1.78131 0.00000 0.00000 0.00003 0.00003 1.78134 A6 1.74392 -0.00001 0.00000 0.00009 0.00009 1.74401 A7 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A8 2.10681 0.00000 0.00000 0.00003 0.00003 2.10684 A9 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A11 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A12 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A13 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A14 2.11108 0.00000 0.00000 0.00005 0.00005 2.11113 A15 1.74422 0.00000 0.00000 -0.00021 -0.00021 1.74401 A16 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A17 1.52542 0.00000 0.00000 -0.00004 -0.00004 1.52537 A18 1.78123 0.00000 0.00000 0.00012 0.00012 1.78134 A19 1.56386 0.00000 0.00000 0.00015 0.00015 1.56401 A20 1.57216 0.00000 0.00000 -0.00008 -0.00008 1.57209 A21 1.91784 0.00000 0.00000 0.00006 0.00006 1.91790 A22 1.99322 0.00000 0.00000 0.00002 0.00002 1.99325 A23 2.11022 0.00000 0.00000 -0.00009 -0.00009 2.11013 A24 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A25 1.91795 0.00000 0.00000 -0.00005 -0.00005 1.91790 A26 1.57188 0.00000 0.00000 0.00021 0.00021 1.57209 A27 1.56427 0.00000 0.00000 -0.00026 -0.00026 1.56401 A28 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A29 2.11008 0.00000 0.00000 0.00005 0.00005 2.11013 A30 1.99326 0.00000 0.00000 -0.00002 -0.00002 1.99325 D1 2.73958 0.00000 0.00000 -0.00005 -0.00005 2.73953 D2 -0.58420 0.00000 0.00000 -0.00005 -0.00005 -0.58425 D3 0.01200 0.00000 0.00000 0.00019 0.00019 0.01219 D4 2.97141 0.00000 0.00000 0.00019 0.00019 2.97159 D5 -1.91883 0.00000 0.00000 0.00012 0.00012 -1.91871 D6 1.04058 0.00001 0.00000 0.00011 0.00011 1.04069 D7 -0.92910 0.00000 0.00000 0.00056 0.00056 -0.92854 D8 -2.92232 0.00000 0.00000 0.00054 0.00054 -2.92179 D9 1.21654 0.00000 0.00000 0.00054 0.00054 1.21708 D10 1.04917 0.00000 0.00000 0.00054 0.00054 1.04971 D11 -0.94406 0.00000 0.00000 0.00052 0.00052 -0.94354 D12 -3.08838 0.00000 0.00000 0.00052 0.00052 -3.08785 D13 -3.05496 0.00000 0.00000 0.00052 0.00052 -3.05445 D14 1.23500 0.00000 0.00000 0.00049 0.00049 1.23549 D15 -0.90932 0.00000 0.00000 0.00050 0.00050 -0.90882 D16 -2.96250 0.00000 0.00000 -0.00012 -0.00012 -2.96261 D17 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D18 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D19 2.96273 0.00000 0.00000 -0.00012 -0.00012 2.96261 D20 0.58439 0.00000 0.00000 -0.00014 -0.00014 0.58425 D21 -2.97162 0.00000 0.00000 0.00003 0.00003 -2.97159 D22 -1.04073 0.00000 0.00000 0.00004 0.00004 -1.04069 D23 -2.73939 0.00000 0.00000 -0.00014 -0.00014 -2.73953 D24 -0.01222 0.00000 0.00000 0.00003 0.00003 -0.01219 D25 1.91867 0.00000 0.00000 0.00004 0.00004 1.91871 D26 0.90829 0.00000 0.00000 0.00054 0.00054 0.90882 D27 -1.23594 0.00000 0.00000 0.00045 0.00045 -1.23549 D28 3.05398 0.00000 0.00000 0.00047 0.00047 3.05444 D29 -1.21761 0.00000 0.00000 0.00052 0.00052 -1.21709 D30 2.92135 0.00000 0.00000 0.00044 0.00044 2.92179 D31 0.92808 0.00000 0.00000 0.00045 0.00045 0.92854 D32 3.08731 0.00000 0.00000 0.00055 0.00055 3.08785 D33 0.94308 0.00000 0.00000 0.00046 0.00046 0.94354 D34 -1.05019 0.00000 0.00000 0.00048 0.00048 -1.04971 D35 0.00061 0.00000 0.00000 -0.00061 -0.00061 0.00000 D36 1.78885 0.00000 0.00000 -0.00038 -0.00038 1.78847 D37 -1.78015 0.00000 0.00000 -0.00027 -0.00027 -1.78043 D38 1.78085 0.00000 0.00000 -0.00043 -0.00043 1.78043 D39 -2.71410 0.00000 0.00000 -0.00019 -0.00019 -2.71429 D40 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D41 -1.78791 0.00000 0.00000 -0.00056 -0.00056 -1.78847 D42 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D43 2.71451 0.00000 0.00000 -0.00022 -0.00022 2.71429 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000930 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-1.581879D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.115 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1145 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3686 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7642 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.3924 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9621 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.0617 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9193 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1424 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7112 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3423 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3423 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7134 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1402 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7633 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.956 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9366 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3676 -DE/DX = 0.0 ! ! A17 A(9,8,14) 87.3999 -DE/DX = 0.0 ! ! A18 A(10,8,14) 102.0568 -DE/DX = 0.0 ! ! A19 A(1,11,12) 89.6024 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.0783 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8841 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2033 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9064 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6493 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8903 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.0619 -DE/DX = 0.0 ! ! A27 A(8,14,16) 89.6258 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6497 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.8986 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2055 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9663 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4722 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6874 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.249 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -109.9409 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 59.6206 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -53.2334 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -167.4367 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 69.7028 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 60.1129 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -54.0904 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -176.9509 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -175.0366 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 70.7601 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -52.1004 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7386 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0065 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.007 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7521 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 33.483 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -170.2615 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.6296 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -156.9557 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.7002 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9317 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0409 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.8144 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 174.9799 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -69.7637 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 167.381 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 53.1753 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 176.8896 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 54.0343 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -60.1713 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 0.0351 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 102.4934 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -101.9953 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 102.0354 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5063 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.005 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -102.4396 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0187 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5301 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381806 -1.409733 0.509801 2 1 0 0.065577 -1.040066 1.480241 3 1 0 0.269626 -2.480296 0.401020 4 6 0 1.261388 -0.703775 -0.284986 5 1 0 1.848465 -1.220240 -1.043921 6 6 0 1.259165 0.707347 -0.285137 7 1 0 1.844517 1.225494 -1.044251 8 6 0 0.377436 1.410775 0.509615 9 1 0 0.062609 1.040416 1.480273 10 1 0 0.262125 2.481003 0.400642 11 6 0 -1.455428 -0.692939 -0.254295 12 1 0 -1.982144 -1.250222 0.510183 13 1 0 -1.290693 -1.244571 -1.171974 14 6 0 -1.457573 0.688828 -0.253742 15 1 0 -1.294850 1.241719 -1.171046 16 1 0 -1.985999 1.243742 0.511301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085545 0.000000 3 H 1.081907 1.811247 0.000000 4 C 1.379756 2.158491 2.147143 0.000000 5 H 2.145005 3.095569 2.483612 1.089669 0.000000 6 C 2.425637 2.755842 3.407502 1.411124 2.153745 7 H 3.391021 3.830202 4.278080 2.153741 2.445737 8 C 2.820511 2.654429 3.894079 2.425713 3.391112 9 H 2.654606 2.080484 3.688232 2.755978 3.830327 10 H 3.894107 3.688101 4.961305 3.407554 4.278135 11 C 2.114962 2.332931 2.569026 2.717011 3.437625 12 H 2.369326 2.275596 2.568164 3.383991 4.133969 13 H 2.377582 2.985889 2.536912 2.755417 3.141863 14 C 2.893142 2.883706 3.668143 3.055007 3.898565 15 H 3.559019 3.753216 4.332710 3.332327 3.994726 16 H 3.556323 3.219253 4.355280 3.869421 4.815915 6 7 8 9 10 6 C 0.000000 7 H 1.089664 0.000000 8 C 1.379814 2.145030 0.000000 9 H 2.158554 3.095589 1.085568 0.000000 10 H 2.147146 2.483542 1.081924 1.811270 0.000000 11 C 3.054630 3.897955 2.892847 2.884039 3.667811 12 H 3.869198 4.815472 3.556476 3.220111 4.355546 13 H 3.331402 3.993379 3.558266 3.753266 4.331774 14 C 2.716983 3.437545 2.114516 2.332676 2.568554 15 H 2.755609 3.141968 2.376919 2.985416 2.535784 16 H 3.384246 4.134359 2.369331 2.275312 2.568486 11 12 13 14 15 11 C 0.000000 12 H 1.082784 0.000000 13 H 1.083314 1.818733 0.000000 14 C 1.381769 2.149109 2.146865 0.000000 15 H 2.146886 3.083614 2.486294 1.083335 0.000000 16 H 2.149041 2.493967 3.083596 1.082799 1.818786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381809 -1.409732 0.509801 2 1 0 0.065579 -1.040066 1.480241 3 1 0 0.269632 -2.480295 0.401020 4 6 0 1.261390 -0.703772 -0.284986 5 1 0 1.848468 -1.220236 -1.043921 6 6 0 1.259163 0.707350 -0.285137 7 1 0 1.844514 1.225498 -1.044251 8 6 0 0.377433 1.410776 0.509615 9 1 0 0.062607 1.040416 1.480273 10 1 0 0.262120 2.481004 0.400642 11 6 0 -1.455426 -0.692942 -0.254295 12 1 0 -1.982141 -1.250226 0.510183 13 1 0 -1.290690 -1.244574 -1.171974 14 6 0 -1.457574 0.688825 -0.253742 15 1 0 -1.294853 1.241716 -1.171046 16 1 0 -1.986002 1.243738 0.511301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991828 3.8660455 2.4555758 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RPM6|ZDO|C6H10|EB1613|22-Nov-2016|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,0.381806,-1.409733,0.509801|H,0.0 65577,-1.040066,1.480241|H,0.269626,-2.480296,0.40102|C,1.261388,-0.70 3775,-0.284986|H,1.848465,-1.22024,-1.043921|C,1.259165,0.707347,-0.28 5137|H,1.844517,1.225494,-1.044251|C,0.377436,1.410775,0.509615|H,0.06 2609,1.040416,1.480273|H,0.262125,2.481003,0.400642|C,-1.455428,-0.692 939,-0.254295|H,-1.982144,-1.250222,0.510183|H,-1.290693,-1.244571,-1. 171974|C,-1.457573,0.688828,-0.253742|H,-1.29485,1.241719,-1.171046|H, -1.985999,1.243742,0.511301||Version=EM64W-G09RevD.01|State=1-A|HF=0.1 128602|RMSD=2.262e-009|RMSF=9.073e-006|Dipole=-0.2091809,-0.0002212,0. 058099|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 16:21:50 2016. 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=2,75=-5,116=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: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\Ts_freeze2_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.381806,-1.409733,0.509801 H,0,0.065577,-1.040066,1.480241 H,0,0.269626,-2.480296,0.40102 C,0,1.261388,-0.703775,-0.284986 H,0,1.848465,-1.22024,-1.043921 C,0,1.259165,0.707347,-0.285137 H,0,1.844517,1.225494,-1.044251 C,0,0.377436,1.410775,0.509615 H,0,0.062609,1.040416,1.480273 H,0,0.262125,2.481003,0.400642 C,0,-1.455428,-0.692939,-0.254295 H,0,-1.982144,-1.250222,0.510183 H,0,-1.290693,-1.244571,-1.171974 C,0,-1.457573,0.688828,-0.253742 H,0,-1.29485,1.241719,-1.171046 H,0,-1.985999,1.243742,0.511301 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.115 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1145 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3686 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7642 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.3924 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9621 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.0617 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.9193 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1424 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7112 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3423 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3423 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7134 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1402 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7633 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.956 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9366 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3676 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 87.3999 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 102.0568 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 89.6024 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.0783 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.8841 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2033 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9064 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6493 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8903 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.0619 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 89.6258 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6497 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.8986 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2055 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 156.9663 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.4722 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.6874 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.249 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -109.9409 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 59.6206 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -53.2334 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -167.4367 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 69.7028 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 60.1129 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -54.0904 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -176.9509 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -175.0366 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 70.7601 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -52.1004 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.7386 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0065 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.007 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.7521 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 33.483 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -170.2615 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -59.6296 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -156.9557 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.7002 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.9317 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.0409 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.8144 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 174.9799 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -69.7637 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 167.381 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 53.1753 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 176.8896 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 54.0343 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -60.1713 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) 0.0351 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 102.4934 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -101.9953 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 102.0354 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.5063 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.005 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -102.4396 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0187 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5301 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 0.381806 -1.409733 0.509801 2 1 0 0.065577 -1.040066 1.480241 3 1 0 0.269626 -2.480296 0.401020 4 6 0 1.261388 -0.703775 -0.284986 5 1 0 1.848465 -1.220240 -1.043921 6 6 0 1.259165 0.707347 -0.285137 7 1 0 1.844517 1.225494 -1.044251 8 6 0 0.377436 1.410775 0.509615 9 1 0 0.062609 1.040416 1.480273 10 1 0 0.262125 2.481003 0.400642 11 6 0 -1.455428 -0.692939 -0.254295 12 1 0 -1.982144 -1.250222 0.510183 13 1 0 -1.290693 -1.244571 -1.171974 14 6 0 -1.457573 0.688828 -0.253742 15 1 0 -1.294850 1.241719 -1.171046 16 1 0 -1.985999 1.243742 0.511301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085545 0.000000 3 H 1.081907 1.811247 0.000000 4 C 1.379756 2.158491 2.147143 0.000000 5 H 2.145005 3.095569 2.483612 1.089669 0.000000 6 C 2.425637 2.755842 3.407502 1.411124 2.153745 7 H 3.391021 3.830202 4.278080 2.153741 2.445737 8 C 2.820511 2.654429 3.894079 2.425713 3.391112 9 H 2.654606 2.080484 3.688232 2.755978 3.830327 10 H 3.894107 3.688101 4.961305 3.407554 4.278135 11 C 2.114962 2.332931 2.569026 2.717011 3.437625 12 H 2.369326 2.275596 2.568164 3.383991 4.133969 13 H 2.377582 2.985889 2.536912 2.755417 3.141863 14 C 2.893142 2.883706 3.668143 3.055007 3.898565 15 H 3.559019 3.753216 4.332710 3.332327 3.994726 16 H 3.556323 3.219253 4.355280 3.869421 4.815915 6 7 8 9 10 6 C 0.000000 7 H 1.089664 0.000000 8 C 1.379814 2.145030 0.000000 9 H 2.158554 3.095589 1.085568 0.000000 10 H 2.147146 2.483542 1.081924 1.811270 0.000000 11 C 3.054630 3.897955 2.892847 2.884039 3.667811 12 H 3.869198 4.815472 3.556476 3.220111 4.355546 13 H 3.331402 3.993379 3.558266 3.753266 4.331774 14 C 2.716983 3.437545 2.114516 2.332676 2.568554 15 H 2.755609 3.141968 2.376919 2.985416 2.535784 16 H 3.384246 4.134359 2.369331 2.275312 2.568486 11 12 13 14 15 11 C 0.000000 12 H 1.082784 0.000000 13 H 1.083314 1.818733 0.000000 14 C 1.381769 2.149109 2.146865 0.000000 15 H 2.146886 3.083614 2.486294 1.083335 0.000000 16 H 2.149041 2.493967 3.083596 1.082799 1.818786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381809 -1.409732 0.509801 2 1 0 0.065579 -1.040066 1.480241 3 1 0 0.269632 -2.480295 0.401020 4 6 0 1.261390 -0.703772 -0.284986 5 1 0 1.848468 -1.220236 -1.043921 6 6 0 1.259163 0.707350 -0.285137 7 1 0 1.844514 1.225498 -1.044251 8 6 0 0.377433 1.410776 0.509615 9 1 0 0.062607 1.040416 1.480273 10 1 0 0.262120 2.481004 0.400642 11 6 0 -1.455426 -0.692942 -0.254295 12 1 0 -1.982141 -1.250226 0.510183 13 1 0 -1.290690 -1.244574 -1.171974 14 6 0 -1.457574 0.688825 -0.253742 15 1 0 -1.294853 1.241716 -1.171046 16 1 0 -1.986002 1.243738 0.511301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991828 3.8660455 2.4555758 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 144.0463251989 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: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\Ts_freeze2_opt.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(RPM6) = 0.112860195506 A.U. after 2 cycles NFock= 1 Conv=0.16D-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=3.27D-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=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.54D-07 Max=1.96D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.37D-08 Max=4.72D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.02D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.27D-09 Max=1.69D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05765 -0.95267 -0.92621 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268489 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850790 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865335 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153851 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862499 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153954 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268407 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850795 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865345 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280320 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862549 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856150 0.000000 0.000000 0.000000 14 C 0.000000 4.280330 0.000000 0.000000 15 H 0.000000 0.000000 0.856136 0.000000 16 H 0.000000 0.000000 0.000000 0.862555 Mulliken charges: 1 1 C -0.268489 2 H 0.149210 3 H 0.134665 4 C -0.153851 5 H 0.137501 6 C -0.153954 7 H 0.137505 8 C -0.268407 9 H 0.149205 10 H 0.134655 11 C -0.280320 12 H 0.137451 13 H 0.143850 14 C -0.280330 15 H 0.143864 16 H 0.137445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015386 4 C -0.016351 6 C -0.016449 8 C 0.015453 11 C 0.000981 14 C 0.000979 APT charges: 1 1 C -0.219862 2 H 0.122235 3 H 0.154924 4 C -0.194224 5 H 0.154268 6 C -0.194493 7 H 0.154287 8 C -0.219663 9 H 0.122222 10 H 0.154930 11 C -0.303694 12 H 0.150704 13 H 0.135676 14 C -0.303802 15 H 0.135724 16 H 0.150693 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057297 4 C -0.039956 6 C -0.040207 8 C 0.057489 11 C -0.017313 14 C -0.017385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0006 Z= 0.1477 Tot= 0.5518 N-N= 1.440463251989D+02 E-N=-2.461427105645D+02 KE=-2.102702691789D+01 Exact polarizability: 62.765 -0.009 67.156 -6.714 -0.012 33.558 Approx polarizability: 52.483 -0.012 60.151 -7.643 -0.011 24.970 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 --- -948.7566 -1.0222 -0.1725 -0.0129 0.2859 3.5036 Low frequencies --- 5.1190 145.0819 200.5472 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5129269 4.9013896 3.6315624 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 -- -948.7566 145.0819 200.5472 Red. masses -- 6.8311 2.0454 4.7266 Frc consts -- 3.6229 0.0254 0.1120 IR Inten -- 15.7235 0.5778 2.1966 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.14 0.11 2 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 3 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 4 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 5 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 8 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 9 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 10 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 11 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 12 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 13 1 0.19 -0.05 0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 14 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.01 0.21 0.09 15 1 0.19 0.05 0.08 -0.20 0.21 0.30 -0.17 0.30 0.09 16 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 4 5 6 A A A Frequencies -- 272.3340 355.0810 406.9002 Red. masses -- 2.6565 2.7483 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4116 0.6351 1.2554 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 2 1 0.12 0.22 0.14 -0.02 0.47 -0.07 -0.29 -0.02 -0.13 3 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 5 1 -0.33 -0.04 -0.21 0.19 -0.10 0.10 0.39 -0.01 0.36 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 8 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 9 1 0.13 -0.22 0.14 -0.02 -0.47 -0.07 0.29 -0.02 0.13 10 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 12 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 13 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 14 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 15 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 16 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 7 8 9 A A A Frequencies -- 467.4590 592.4264 661.9860 Red. masses -- 3.6313 2.3565 1.0869 Frc consts -- 0.4675 0.4873 0.2806 IR Inten -- 3.5572 3.2318 5.9956 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 2 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 3 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 4 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 8 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 9 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 10 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 11 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 13 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 14 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 16 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 712.9461 796.7845 863.1475 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7716 0.0023 9.0556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 2 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 3 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 4 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 7 1 -0.28 -0.03 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 8 6 0.01 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 9 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 10 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 11 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 12 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 13 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.05 -0.42 0.26 14 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 15 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 16 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.21 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9437 924.2041 927.0160 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9081 26.7672 0.8788 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 2 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 3 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 4 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 5 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 7 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 -0.02 -0.03 8 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 9 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.05 0.01 -0.02 10 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 13 1 -0.24 -0.01 -0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 15 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 16 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 16 17 18 A A A Frequencies -- 954.6886 973.5319 1035.6022 Red. masses -- 1.3243 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4585 2.0760 0.7626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 2 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 3 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.07 0.27 4 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 5 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 6 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 7 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 8 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 9 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 10 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 11 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 13 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 14 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 16 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 19 20 21 A A A Frequencies -- 1047.8431 1092.2732 1092.6751 Red. masses -- 1.4826 1.2160 1.3283 Frc consts -- 0.9591 0.8548 0.9344 IR Inten -- 10.1493 108.7319 4.7276 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.04 -0.07 0.02 -0.05 0.05 -0.03 0.03 2 1 -0.15 -0.31 0.10 0.38 -0.07 0.13 -0.27 0.13 -0.13 3 1 0.39 0.05 -0.28 0.30 -0.04 0.16 -0.27 0.02 -0.07 4 6 0.01 -0.06 -0.07 0.00 0.01 0.03 -0.01 0.02 0.00 5 1 0.04 -0.20 0.06 0.00 0.04 0.00 0.00 0.09 -0.04 6 6 -0.01 -0.06 0.07 0.00 -0.02 0.02 0.01 0.01 0.01 7 1 -0.04 -0.20 -0.06 0.00 -0.07 -0.01 0.00 0.07 0.04 8 6 -0.01 0.10 -0.04 -0.05 -0.01 -0.04 -0.07 -0.04 -0.04 9 1 0.15 -0.31 -0.10 0.28 0.03 0.09 0.37 0.14 0.16 10 1 -0.39 0.05 0.28 0.20 0.03 0.13 0.36 0.04 0.12 11 6 0.03 0.00 0.01 -0.06 0.01 -0.02 0.08 -0.01 0.02 12 1 -0.13 0.02 -0.08 0.34 -0.09 0.18 -0.21 0.08 -0.10 13 1 -0.20 0.04 -0.05 0.41 -0.08 0.12 -0.28 0.00 -0.05 14 6 -0.03 0.00 -0.01 -0.03 -0.01 -0.02 -0.09 -0.01 -0.02 15 1 0.20 0.04 0.05 0.31 0.08 0.10 0.40 0.03 0.09 16 1 0.13 0.02 0.08 0.26 0.06 0.14 0.31 0.10 0.16 22 23 24 A A A Frequencies -- 1132.4117 1176.4275 1247.8383 Red. masses -- 1.4927 1.2992 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3245 3.2335 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 2 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 3 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 4 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 5 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 8 6 -0.01 0.00 0.00 0.04 -0.04 -0.02 0.05 0.00 -0.05 9 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 10 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 13 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 16 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0691 1306.1274 1324.1577 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1872 0.3242 23.8867 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 3 1 0.16 0.02 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 4 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.19 0.29 0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 10 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 13 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2293 1388.6762 1443.9270 Red. masses -- 1.1035 2.1693 3.9001 Frc consts -- 1.1470 2.4648 4.7909 IR Inten -- 9.6705 15.5410 1.3768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 2 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 3 1 0.26 0.00 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 4 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 5 1 0.05 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 6 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 -0.05 0.21 0.04 7 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 8 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 9 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 10 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 11 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 12 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.06 0.12 14 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.25 0.03 15 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 16 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.8287 1609.6579 2704.6869 Red. masses -- 8.9503 7.0480 1.0872 Frc consts -- 13.5984 10.7593 4.6859 IR Inten -- 1.6000 0.1675 0.7431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.14 0.12 -0.20 -0.19 0.20 0.00 -0.01 -0.01 2 1 -0.11 0.13 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 3 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 4 6 0.14 0.34 -0.12 0.25 0.21 -0.24 0.00 0.00 0.00 5 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 6 6 0.15 -0.35 -0.13 -0.25 0.20 0.23 0.00 0.00 0.00 7 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 8 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 9 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 10 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.09 0.00 11 6 -0.01 0.39 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.05 12 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 13 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 16 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 34 35 36 A A A Frequencies -- 2708.7128 2711.7525 2735.8114 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4563 10.0029 86.9607 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 -0.18 0.16 0.52 -0.17 0.16 0.49 -0.01 0.01 0.03 3 1 0.05 0.35 0.01 0.05 0.37 0.01 0.01 0.06 0.00 4 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.09 0.08 -0.11 -0.11 -0.10 0.13 0.02 0.02 -0.02 8 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 9 1 -0.18 -0.17 0.53 0.16 0.16 -0.48 -0.01 -0.01 0.03 10 1 0.05 -0.36 0.01 -0.05 0.36 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 -0.06 12 1 0.03 0.04 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 13 1 0.00 -0.02 -0.02 -0.02 0.07 0.10 -0.06 0.27 0.39 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 15 1 0.00 0.01 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 16 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 37 38 39 A A A Frequencies -- 2752.0784 2758.4455 2762.5972 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7205 4.7288 IR Inten -- 65.8623 90.8383 28.2724 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 2 1 -0.04 0.03 0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.32 3 1 0.02 0.16 0.01 0.03 0.28 0.03 0.06 0.50 0.05 4 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.01 -0.01 -0.01 6 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.02 0.03 8 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 9 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.11 -0.13 0.32 10 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 11 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 12 1 0.01 0.01 -0.02 -0.19 -0.19 0.28 -0.11 -0.12 0.16 13 1 -0.01 0.02 0.04 0.07 -0.21 -0.35 0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 15 1 0.01 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 16 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7506 2771.6773 2774.1489 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 118.0066 24.7664 140.8620 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 2 1 -0.07 0.07 0.21 0.09 -0.12 -0.29 0.06 -0.07 -0.19 3 1 -0.01 -0.11 -0.02 0.06 0.51 0.05 0.03 0.26 0.03 4 6 0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.34 0.29 0.42 -0.04 0.03 0.05 0.04 -0.03 -0.05 6 6 0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.33 -0.29 0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 8 6 0.01 0.00 -0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 9 1 -0.07 -0.07 0.20 0.09 0.12 -0.29 -0.06 -0.07 0.18 10 1 -0.01 0.09 -0.01 0.06 -0.51 0.05 -0.03 0.25 -0.03 11 6 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 1 0.07 0.08 -0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 13 1 -0.03 0.10 0.17 -0.04 0.11 0.20 -0.07 0.22 0.37 14 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 15 1 -0.03 -0.10 0.16 -0.04 -0.12 0.20 0.07 0.22 -0.37 16 1 0.07 -0.07 -0.11 0.13 -0.13 -0.18 -0.21 0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24465 466.81841 734.95643 X 0.99964 -0.00063 -0.02685 Y 0.00063 1.00000 -0.00004 Z 0.02685 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39918 3.86605 2.45558 1 imaginary frequencies ignored. Zero-point vibrational energy 339293.7 (Joules/Mol) 81.09315 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.74 288.54 391.83 510.88 585.44 (Kelvin) 672.57 852.37 952.45 1025.77 1146.39 1241.88 1291.94 1329.72 1333.77 1373.58 1400.69 1490.00 1507.61 1571.54 1572.11 1629.29 1692.61 1795.36 1867.63 1879.22 1905.17 1911.02 1997.99 2077.49 2310.43 2315.94 3891.44 3897.23 3901.60 3936.22 3959.62 3968.78 3974.76 3976.42 3987.82 3991.38 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135648 Thermal correction to Enthalpy= 0.136592 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242090 Sum of electronic and thermal Energies= 0.248508 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.933 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129126D-45 -45.888986 -105.663296 Total V=0 0.356972D+14 13.552634 31.206094 Vib (Bot) 0.328960D-58 -58.482856 -134.661753 Vib (Bot) 1 0.139957D+01 0.145995 0.336165 Vib (Bot) 2 0.994048D+00 -0.002592 -0.005969 Vib (Bot) 3 0.708802D+00 -0.149475 -0.344179 Vib (Bot) 4 0.517877D+00 -0.285774 -0.658018 Vib (Bot) 5 0.435811D+00 -0.360702 -0.830546 Vib (Bot) 6 0.361604D+00 -0.441767 -1.017207 Vib (Bot) 7 0.254009D+00 -0.595151 -1.370385 Vib (V=0) 0.909420D+01 0.958764 2.207637 Vib (V=0) 1 0.198620D+01 0.298023 0.686224 Vib (V=0) 2 0.161271D+01 0.207557 0.477918 Vib (V=0) 3 0.136741D+01 0.135899 0.312918 Vib (V=0) 4 0.121986D+01 0.086309 0.198735 Vib (V=0) 5 0.116327D+01 0.065682 0.151238 Vib (V=0) 6 0.111706D+01 0.048075 0.110696 Vib (V=0) 7 0.106082D+01 0.025642 0.059043 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134299D+06 5.128073 11.807824 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008181 0.000006169 -0.000007553 2 1 -0.000004178 -0.000001405 0.000004843 3 1 0.000003676 -0.000003964 0.000000447 4 6 -0.000007787 0.000022570 -0.000001877 5 1 -0.000001611 0.000000910 -0.000000894 6 6 -0.000022856 0.000002699 0.000023965 7 1 0.000000063 -0.000000443 0.000000855 8 6 0.000025297 -0.000020774 -0.000015024 9 1 0.000003513 0.000000833 -0.000003499 10 1 0.000002433 0.000000121 0.000002580 11 6 0.000005251 0.000011380 0.000004280 12 1 -0.000000406 0.000003044 0.000004869 13 1 0.000003985 -0.000004164 -0.000003601 14 6 0.000007152 -0.000016769 -0.000005818 15 1 -0.000007449 -0.000001959 -0.000003792 16 1 0.000001099 0.000001752 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025297 RMS 0.000009073 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039393 RMS 0.000005717 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 --- -0.10198 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11015 0.12589 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26064 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40484 0.56155 Eigenvalues --- 0.56699 0.64380 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R6 D39 1 -0.59270 -0.59261 0.16022 -0.15736 0.15624 D43 D20 D2 R8 R3 1 -0.15612 0.13976 -0.13969 0.13644 0.13637 Angle between quadratic step and forces= 76.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029915 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05138 0.00001 0.00000 0.00002 0.00002 2.05141 R2 2.04451 0.00000 0.00000 0.00003 0.00003 2.04454 R3 2.60736 0.00000 0.00000 0.00002 0.00002 2.60738 R4 3.99670 -0.00001 0.00000 -0.00044 -0.00044 3.99626 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66664 -0.00002 0.00000 -0.00003 -0.00003 2.66661 R7 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R8 2.60747 -0.00004 0.00000 -0.00009 -0.00009 2.60738 R9 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R10 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R11 3.99586 0.00001 0.00000 0.00040 0.00040 3.99626 R12 2.04616 0.00000 0.00000 0.00002 0.00002 2.04619 R13 2.04717 0.00001 0.00000 0.00003 0.00003 2.04720 R14 2.61116 -0.00002 0.00000 -0.00002 -0.00002 2.61114 R15 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97865 0.00000 0.00000 -0.00004 -0.00004 1.97862 A2 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A3 1.52529 0.00000 0.00000 0.00009 0.00009 1.52537 A4 2.11119 0.00000 0.00000 -0.00006 -0.00006 2.11113 A5 1.78131 0.00000 0.00000 0.00003 0.00003 1.78134 A6 1.74392 -0.00001 0.00000 0.00009 0.00009 1.74401 A7 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A8 2.10681 0.00000 0.00000 0.00003 0.00003 2.10684 A9 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A11 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A12 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A13 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A14 2.11108 0.00000 0.00000 0.00005 0.00005 2.11113 A15 1.74422 0.00000 0.00000 -0.00021 -0.00021 1.74401 A16 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A17 1.52542 0.00000 0.00000 -0.00004 -0.00004 1.52537 A18 1.78123 0.00000 0.00000 0.00012 0.00012 1.78134 A19 1.56386 0.00000 0.00000 0.00015 0.00015 1.56401 A20 1.57216 0.00000 0.00000 -0.00008 -0.00008 1.57209 A21 1.91784 0.00000 0.00000 0.00006 0.00006 1.91790 A22 1.99322 0.00000 0.00000 0.00002 0.00002 1.99325 A23 2.11022 0.00000 0.00000 -0.00009 -0.00009 2.11013 A24 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A25 1.91795 0.00000 0.00000 -0.00005 -0.00005 1.91790 A26 1.57188 0.00000 0.00000 0.00021 0.00021 1.57209 A27 1.56427 0.00000 0.00000 -0.00026 -0.00026 1.56401 A28 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A29 2.11008 0.00000 0.00000 0.00005 0.00005 2.11013 A30 1.99326 0.00000 0.00000 -0.00002 -0.00002 1.99325 D1 2.73958 0.00000 0.00000 -0.00005 -0.00005 2.73953 D2 -0.58420 0.00000 0.00000 -0.00005 -0.00005 -0.58425 D3 0.01200 0.00000 0.00000 0.00019 0.00019 0.01219 D4 2.97141 0.00000 0.00000 0.00019 0.00019 2.97159 D5 -1.91883 0.00000 0.00000 0.00012 0.00012 -1.91871 D6 1.04058 0.00001 0.00000 0.00011 0.00011 1.04069 D7 -0.92910 0.00000 0.00000 0.00056 0.00056 -0.92854 D8 -2.92232 0.00000 0.00000 0.00054 0.00054 -2.92179 D9 1.21654 0.00000 0.00000 0.00054 0.00054 1.21708 D10 1.04917 0.00000 0.00000 0.00054 0.00054 1.04971 D11 -0.94406 0.00000 0.00000 0.00052 0.00052 -0.94354 D12 -3.08838 0.00000 0.00000 0.00052 0.00052 -3.08785 D13 -3.05496 0.00000 0.00000 0.00052 0.00052 -3.05445 D14 1.23500 0.00000 0.00000 0.00049 0.00049 1.23549 D15 -0.90932 0.00000 0.00000 0.00050 0.00050 -0.90882 D16 -2.96250 0.00000 0.00000 -0.00012 -0.00012 -2.96261 D17 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D18 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D19 2.96273 0.00000 0.00000 -0.00012 -0.00012 2.96261 D20 0.58439 0.00000 0.00000 -0.00014 -0.00014 0.58425 D21 -2.97162 0.00000 0.00000 0.00003 0.00003 -2.97159 D22 -1.04073 0.00000 0.00000 0.00004 0.00004 -1.04069 D23 -2.73939 0.00000 0.00000 -0.00014 -0.00014 -2.73953 D24 -0.01222 0.00000 0.00000 0.00003 0.00003 -0.01219 D25 1.91867 0.00000 0.00000 0.00004 0.00004 1.91871 D26 0.90829 0.00000 0.00000 0.00054 0.00054 0.90882 D27 -1.23594 0.00000 0.00000 0.00045 0.00045 -1.23549 D28 3.05398 0.00000 0.00000 0.00047 0.00047 3.05444 D29 -1.21761 0.00000 0.00000 0.00052 0.00052 -1.21709 D30 2.92135 0.00000 0.00000 0.00044 0.00044 2.92179 D31 0.92808 0.00000 0.00000 0.00045 0.00045 0.92854 D32 3.08731 0.00000 0.00000 0.00055 0.00055 3.08785 D33 0.94308 0.00000 0.00000 0.00046 0.00046 0.94354 D34 -1.05019 0.00000 0.00000 0.00048 0.00048 -1.04971 D35 0.00061 0.00000 0.00000 -0.00061 -0.00061 0.00000 D36 1.78885 0.00000 0.00000 -0.00038 -0.00038 1.78847 D37 -1.78015 0.00000 0.00000 -0.00027 -0.00027 -1.78043 D38 1.78085 0.00000 0.00000 -0.00043 -0.00043 1.78043 D39 -2.71410 0.00000 0.00000 -0.00019 -0.00019 -2.71429 D40 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D41 -1.78791 0.00000 0.00000 -0.00056 -0.00056 -1.78847 D42 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D43 2.71451 0.00000 0.00000 -0.00022 -0.00022 2.71429 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000930 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-1.581850D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.115 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1145 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3686 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7642 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.3924 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9621 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.0617 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9193 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1424 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7112 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3423 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3423 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7134 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1402 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7633 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.956 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9366 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3676 -DE/DX = 0.0 ! ! A17 A(9,8,14) 87.3999 -DE/DX = 0.0 ! ! A18 A(10,8,14) 102.0568 -DE/DX = 0.0 ! ! A19 A(1,11,12) 89.6024 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.0783 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8841 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2033 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9064 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6493 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8903 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.0619 -DE/DX = 0.0 ! ! A27 A(8,14,16) 89.6258 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6497 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.8986 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2055 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9663 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4722 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6874 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.249 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -109.9409 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 59.6206 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -53.2334 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -167.4367 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 69.7028 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 60.1129 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -54.0904 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -176.9509 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -175.0366 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 70.7601 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -52.1004 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7386 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0065 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.007 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7521 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 33.483 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -170.2615 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.6296 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -156.9557 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.7002 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9317 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0409 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.8144 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 174.9799 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -69.7637 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 167.381 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 53.1753 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 176.8896 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 54.0343 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -60.1713 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 0.0351 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 102.4934 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -101.9953 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 102.0354 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5063 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.005 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -102.4396 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0187 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 16:21:53 2016.