Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 22156. 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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3.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 -1.50684 0.65475 -0.25287 H -1.97833 1.22117 0.54017 H -1.30152 1.23002 -1.14723 C -1.48492 -0.70258 -0.2538 H -1.2591 -1.27002 -1.14809 H -1.93561 -1.28548 0.53918 C 0.44758 -1.42015 0.51466 H 0.05016 -1.03581 1.44818 H 0.354 -2.49388 0.42022 C 1.26607 -0.69807 -0.29285 H 1.84715 -1.18212 -1.078 C 1.23986 0.74042 -0.2924 H 1.80239 1.24586 -1.07754 C 0.39529 1.4316 0.51564 H 0.01477 1.03285 1.45032 H 0.26385 2.50158 0.42247 Add virtual bond connecting atoms C7 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms H8 and C4 Dist= 4.38D+00. Add virtual bond connecting atoms H8 and H6 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.15D+00. Add virtual bond connecting atoms H15 and C1 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0826 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.083 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3575 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1937 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.315 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0829 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0825 calculate D2E/DX2 analytically ! ! R8 R(4,7) 2.2 calculate D2E/DX2 analytically ! ! R9 R(4,8) 2.3161 calculate D2E/DX2 analytically ! ! R10 R(6,8) 2.1982 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0849 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3577 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4387 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3579 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0851 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.082 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1778 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.0505 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 86.3149 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 70.2371 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 121.8342 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 86.3771 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 113.3402 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 109.8971 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 98.8126 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 121.8604 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 122.0869 calculate D2E/DX2 analytically ! ! A12 A(1,4,7) 109.8809 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 98.862 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 114.181 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 86.237 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 113.1562 calculate D2E/DX2 analytically ! ! A17 A(6,4,7) 86.2274 calculate D2E/DX2 analytically ! ! A18 A(4,7,9) 102.5461 calculate D2E/DX2 analytically ! ! A19 A(4,7,10) 98.5299 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 113.2647 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 122.9681 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 121.8723 calculate D2E/DX2 analytically ! ! A23 A(6,8,7) 86.2655 calculate D2E/DX2 analytically ! ! A24 A(7,10,11) 120.9003 calculate D2E/DX2 analytically ! ! A25 A(7,10,12) 121.371 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 116.9932 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 116.9975 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 121.361 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.8991 calculate D2E/DX2 analytically ! ! A30 A(1,14,12) 98.6607 calculate D2E/DX2 analytically ! ! A31 A(1,14,16) 102.3977 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 122.931 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 121.8461 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.2632 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 163.3711 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.1445 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -98.4322 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) -72.1926 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.1368 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -163.3788 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) 98.3335 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) 124.5731 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,5) -98.2359 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,6) 98.2486 calculate D2E/DX2 analytically ! ! D11 D(14,1,4,7) -0.0391 calculate D2E/DX2 analytically ! ! D12 D(14,1,4,8) 26.2004 calculate D2E/DX2 analytically ! ! D13 D(15,1,4,5) -124.4854 calculate D2E/DX2 analytically ! ! D14 D(15,1,4,6) 71.999 calculate D2E/DX2 analytically ! ! D15 D(15,1,4,7) -26.2887 calculate D2E/DX2 analytically ! ! D16 D(15,1,4,8) -0.0491 calculate D2E/DX2 analytically ! ! D17 D(2,1,14,12) 174.9657 calculate D2E/DX2 analytically ! ! D18 D(2,1,14,16) -59.5872 calculate D2E/DX2 analytically ! ! D19 D(3,1,14,12) -70.4949 calculate D2E/DX2 analytically ! ! D20 D(3,1,14,16) 54.9522 calculate D2E/DX2 analytically ! ! D21 D(4,1,14,12) 52.1313 calculate D2E/DX2 analytically ! ! D22 D(4,1,14,16) 177.5784 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,9) -177.5161 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) -52.0393 calculate D2E/DX2 analytically ! ! D25 D(5,4,7,9) -54.9186 calculate D2E/DX2 analytically ! ! D26 D(5,4,7,10) 70.5582 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,9) 59.6469 calculate D2E/DX2 analytically ! ! D28 D(6,4,7,10) -174.8763 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,4) 52.5825 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,6) -77.32 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,6) 118.113 calculate D2E/DX2 analytically ! ! D32 D(4,7,10,11) -109.6462 calculate D2E/DX2 analytically ! ! D33 D(4,7,10,12) 60.2324 calculate D2E/DX2 analytically ! ! D34 D(8,7,10,11) 164.2269 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,12) -25.8945 calculate D2E/DX2 analytically ! ! D36 D(9,7,10,11) 0.958 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,12) 170.8365 calculate D2E/DX2 analytically ! ! D38 D(7,10,12,13) -170.2213 calculate D2E/DX2 analytically ! ! D39 D(7,10,12,14) -0.0091 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,13) 0.0358 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,14) 170.248 calculate D2E/DX2 analytically ! ! D42 D(10,12,14,1) -60.4162 calculate D2E/DX2 analytically ! ! D43 D(10,12,14,15) 26.0887 calculate D2E/DX2 analytically ! ! D44 D(10,12,14,16) -170.92 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,1) 109.4161 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,15) -164.0789 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,16) -1.0876 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -1.506838 0.654746 -0.252866 2 1 0 -1.978331 1.221167 0.540167 3 1 0 -1.301515 1.230016 -1.147233 4 6 0 -1.484922 -0.702581 -0.253798 5 1 0 -1.259097 -1.270023 -1.148088 6 1 0 -1.935610 -1.285484 0.539183 7 6 0 0.447581 -1.420147 0.514663 8 1 0 0.050163 -1.035815 1.448178 9 1 0 0.353998 -2.493880 0.420222 10 6 0 1.266067 -0.698070 -0.292851 11 1 0 1.847149 -1.182120 -1.078000 12 6 0 1.239863 0.740423 -0.292398 13 1 0 1.802389 1.245858 -1.077538 14 6 0 0.395288 1.431604 0.515638 15 1 0 0.014770 1.032854 1.450316 16 1 0 0.263851 2.501581 0.422471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082608 0.000000 3 H 1.083045 1.818097 0.000000 4 C 1.357504 2.138841 2.137006 0.000000 5 H 2.137179 3.094112 2.500399 1.082932 0.000000 6 H 2.139084 2.507015 3.094158 1.082458 1.817909 7 C 2.951954 3.586396 3.583936 2.200000 2.387473 8 H 2.859335 3.167529 3.700970 2.316086 2.917124 9 H 3.718818 4.388134 4.366353 2.654182 2.561152 10 C 3.085565 3.860506 3.322644 2.751270 2.726722 11 H 3.912052 4.798807 3.967024 3.465828 3.108280 12 C 2.748321 3.358728 2.725628 3.083538 3.319473 13 H 3.461283 4.112350 3.104727 3.909140 3.963248 14 C 2.193670 2.383055 2.384307 2.946518 3.578235 15 H 2.314970 2.199155 2.918688 2.857414 3.698335 16 H 2.646171 2.584704 2.555625 3.712439 4.360163 6 7 8 9 10 6 H 0.000000 7 C 2.387118 0.000000 8 H 2.198159 1.084944 0.000000 9 H 2.591655 1.081933 1.809686 0.000000 10 C 3.359773 1.357716 2.150274 2.136651 0.000000 11 H 4.115244 2.133547 3.103569 2.488952 1.090147 12 C 3.857390 2.438672 2.756812 3.428309 1.438732 13 H 4.795218 3.387948 3.828259 4.280977 2.163846 14 C 3.579973 2.852231 2.660244 3.926861 2.438734 15 H 3.163675 2.660824 2.068973 3.689718 2.756896 16 H 4.380994 3.927112 3.689296 4.996275 3.428395 11 12 13 14 15 11 H 0.000000 12 C 2.163825 0.000000 13 H 2.428391 1.090112 0.000000 14 C 3.388087 1.357925 2.133693 0.000000 15 H 3.828329 2.150214 3.103385 1.085089 0.000000 16 H 4.281110 2.136660 2.488768 1.082038 1.809880 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 -1.506838 0.654746 -0.252866 2 1 0 -1.978331 1.221167 0.540167 3 1 0 -1.301515 1.230016 -1.147233 4 6 0 -1.484922 -0.702581 -0.253798 5 1 0 -1.259097 -1.270023 -1.148088 6 1 0 -1.935610 -1.285484 0.539183 7 6 0 0.447581 -1.420147 0.514663 8 1 0 0.050163 -1.035815 1.448178 9 1 0 0.353997 -2.493880 0.420222 10 6 0 1.266067 -0.698070 -0.292851 11 1 0 1.847149 -1.182121 -1.078000 12 6 0 1.239863 0.740423 -0.292398 13 1 0 1.802389 1.245857 -1.077538 14 6 0 0.395288 1.431604 0.515638 15 1 0 0.014770 1.032854 1.450316 16 1 0 0.263852 2.501581 0.422471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3429113 3.7802777 2.4072220 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 143.6821942483 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) = 0.108923108756 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.57D-03 Max=3.12D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.51D-04 Max=4.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.90D-05 Max=6.84D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.32D-05 Max=1.27D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.24D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.94D-07 Max=3.97D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=7.90D-08 Max=9.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.61D-08 Max=1.41D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.04D-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 -- -1.05891 -0.95748 -0.93309 -0.80524 -0.75246 Alpha occ. eigenvalues -- -0.66006 -0.62067 -0.58883 -0.53632 -0.51491 Alpha occ. eigenvalues -- -0.50721 -0.46092 -0.45579 -0.43932 -0.42892 Alpha occ. eigenvalues -- -0.33461 -0.33295 Alpha virt. eigenvalues -- 0.01649 0.03755 0.09295 0.17724 0.19506 Alpha virt. eigenvalues -- 0.20995 0.21507 0.21689 0.21980 0.22198 Alpha virt. eigenvalues -- 0.22880 0.23618 0.23703 0.23883 0.24627 Alpha virt. eigenvalues -- 0.24630 0.24904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287086 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861562 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854576 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287688 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854543 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861577 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.281919 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847361 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862075 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.142125 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862966 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143168 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862894 0.000000 0.000000 0.000000 14 C 0.000000 4.280880 0.000000 0.000000 15 H 0.000000 0.000000 0.847422 0.000000 16 H 0.000000 0.000000 0.000000 0.862158 Mulliken charges: 1 1 C -0.287086 2 H 0.138438 3 H 0.145424 4 C -0.287688 5 H 0.145457 6 H 0.138423 7 C -0.281919 8 H 0.152639 9 H 0.137925 10 C -0.142125 11 H 0.137034 12 C -0.143168 13 H 0.137106 14 C -0.280880 15 H 0.152578 16 H 0.137842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003224 4 C -0.003808 7 C 0.008645 10 C -0.005091 12 C -0.006062 14 C 0.009540 APT charges: 1 1 C -0.287086 2 H 0.138438 3 H 0.145424 4 C -0.287688 5 H 0.145457 6 H 0.138423 7 C -0.281919 8 H 0.152639 9 H 0.137925 10 C -0.142125 11 H 0.137034 12 C -0.143168 13 H 0.137106 14 C -0.280880 15 H 0.152578 16 H 0.137842 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003224 4 C -0.003808 7 C 0.008645 10 C -0.005091 12 C -0.006062 14 C 0.009540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3309 Y= -0.0013 Z= 0.1349 Tot= 0.3573 N-N= 1.436821942483D+02 E-N=-2.453457347114D+02 KE=-2.102546627551D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.470 -0.247 57.094 -12.337 -0.224 25.903 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 -0.017343603 -0.007092876 -0.006965081 2 1 -0.000012729 0.000007472 -0.000023168 3 1 -0.000008306 0.000004351 -0.000020411 4 6 -0.017300933 0.006420767 -0.006859098 5 1 0.000003352 -0.000004030 -0.000009714 6 1 -0.000005787 -0.000002911 -0.000015796 7 6 0.017278044 -0.006454339 0.006874339 8 1 0.000021694 0.000017984 0.000016015 9 1 0.000003021 0.000009775 -0.000005306 10 6 -0.000000685 0.000017822 0.000001807 11 1 0.000001264 -0.000003855 -0.000001525 12 6 0.000006659 -0.000020098 -0.000007046 13 1 0.000003289 0.000002995 -0.000000057 14 6 0.017346492 0.007128651 0.007026683 15 1 0.000000782 -0.000023190 -0.000011559 16 1 0.000007447 -0.000008518 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.017346492 RMS 0.005729603 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016323964 RMS 0.002467793 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01981 0.00171 0.00621 0.00864 0.01011 Eigenvalues --- 0.01184 0.01345 0.01513 0.01635 0.01884 Eigenvalues --- 0.02106 0.02340 0.02537 0.02663 0.03109 Eigenvalues --- 0.03413 0.04096 0.04330 0.04606 0.05451 Eigenvalues --- 0.05863 0.06017 0.06640 0.08130 0.09270 Eigenvalues --- 0.10759 0.10969 0.12165 0.21783 0.22629 Eigenvalues --- 0.25021 0.26075 0.26445 0.27080 0.27230 Eigenvalues --- 0.27330 0.27689 0.27907 0.40356 0.60105 Eigenvalues --- 0.61541 0.69175 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D35 D46 1 0.53079 0.49144 -0.24520 0.21138 -0.19551 D6 D1 D34 A23 R9 1 -0.17806 0.17316 0.16597 0.16032 0.13790 RFO step: Lambda0=1.267932616D-02 Lambda=-3.53863112D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.02556408 RMS(Int)= 0.00144815 Iteration 2 RMS(Cart)= 0.00112994 RMS(Int)= 0.00085086 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00085086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04583 -0.00001 0.00000 0.00067 0.00067 2.04650 R2 2.04666 0.00002 0.00000 0.00103 0.00103 2.04769 R3 2.56531 -0.00101 0.00000 0.02892 0.02873 2.59404 R4 4.14544 0.01632 0.00000 -0.14992 -0.14981 3.99562 R5 4.37466 0.00340 0.00000 -0.00084 -0.00114 4.37352 R6 2.04645 0.00001 0.00000 0.00110 0.00110 2.04754 R7 2.04555 -0.00113 0.00000 0.00017 0.00024 2.04578 R8 4.15740 0.01433 0.00000 -0.15725 -0.15740 3.99999 R9 4.37677 0.00373 0.00000 -0.00775 -0.00791 4.36886 R10 4.15392 0.00182 0.00000 0.07790 0.07774 4.23166 R11 2.05025 -0.00003 0.00000 -0.00003 0.00057 2.05082 R12 2.04456 -0.00001 0.00000 0.00120 0.00120 2.04576 R13 2.56571 0.00067 0.00000 0.02497 0.02504 2.59075 R14 2.06008 0.00000 0.00000 -0.00104 -0.00104 2.05904 R15 2.71881 0.00101 0.00000 -0.03380 -0.03360 2.68521 R16 2.06001 0.00000 0.00000 -0.00106 -0.00106 2.05896 R17 2.56611 0.00041 0.00000 0.02482 0.02495 2.59106 R18 2.05052 -0.00078 0.00000 -0.00007 0.00041 2.05094 R19 2.04476 -0.00001 0.00000 0.00117 0.00117 2.04593 A1 1.99278 -0.00002 0.00000 0.00037 -0.00316 1.98962 A2 2.13018 0.00071 0.00000 -0.01351 -0.01498 2.11520 A3 1.50648 0.00024 0.00000 0.04893 0.04945 1.55593 A4 1.22587 0.00035 0.00000 0.04551 0.04541 1.27128 A5 2.12641 -0.00063 0.00000 -0.01726 -0.01937 2.10704 A6 1.50756 0.00096 0.00000 0.06299 0.06404 1.57160 A7 1.97816 -0.00015 0.00000 0.06703 0.06683 2.04499 A8 1.91807 -0.00135 0.00000 0.00083 0.00050 1.91856 A9 1.72461 -0.00007 0.00000 -0.00282 -0.00173 1.72287 A10 2.12687 -0.00066 0.00000 -0.01714 -0.01919 2.10768 A11 2.13082 0.00085 0.00000 -0.01315 -0.01416 2.11666 A12 1.91778 -0.00056 0.00000 0.00199 0.00176 1.91955 A13 1.72547 0.00052 0.00000 -0.00132 -0.00049 1.72497 A14 1.99283 -0.00003 0.00000 0.00128 -0.00235 1.99048 A15 1.50512 0.00071 0.00000 0.06098 0.06197 1.56709 A16 1.97495 -0.00019 0.00000 0.06579 0.06565 2.04060 A17 1.50495 -0.00072 0.00000 0.04655 0.04681 1.55176 A18 1.78977 -0.00015 0.00000 -0.01215 -0.01239 1.77737 A19 1.71967 0.00312 0.00000 0.03249 0.03285 1.75252 A20 1.97684 -0.00028 0.00000 -0.00035 -0.00161 1.97523 A21 2.14620 0.00086 0.00000 -0.01030 -0.01320 2.13300 A22 2.12707 -0.00023 0.00000 -0.01348 -0.01394 2.11313 A23 1.50562 0.00498 0.00000 -0.06477 -0.06419 1.44143 A24 2.11011 -0.00012 0.00000 -0.00801 -0.00785 2.10226 A25 2.11832 0.00023 0.00000 -0.01285 -0.01339 2.10494 A26 2.04192 -0.00003 0.00000 0.01744 0.01759 2.05950 A27 2.04199 0.00012 0.00000 0.01752 0.01765 2.05964 A28 2.11815 -0.00006 0.00000 -0.01302 -0.01349 2.10466 A29 2.11009 0.00001 0.00000 -0.00794 -0.00782 2.10227 A30 1.72195 0.00313 0.00000 0.03025 0.03054 1.75249 A31 1.78718 -0.00030 0.00000 -0.01219 -0.01229 1.77488 A32 2.14555 0.00091 0.00000 -0.00999 -0.01205 2.13351 A33 2.12661 -0.00005 0.00000 -0.01252 -0.01296 2.11366 A34 1.97682 -0.00020 0.00000 -0.00146 -0.00335 1.97346 D1 2.85136 0.00023 0.00000 -0.12853 -0.12792 2.72345 D2 -0.00252 -0.00046 0.00000 -0.00372 -0.00371 -0.00623 D3 -1.71797 0.00045 0.00000 -0.05799 -0.05753 -1.77550 D4 -1.26000 0.00003 0.00000 -0.05281 -0.05298 -1.31297 D5 0.00239 -0.00006 0.00000 0.00000 0.00000 0.00239 D6 -2.85150 -0.00076 0.00000 0.12480 0.12421 -2.72729 D7 1.71624 0.00015 0.00000 0.07053 0.07038 1.78663 D8 2.17421 -0.00026 0.00000 0.07572 0.07494 2.24915 D9 -1.71454 -0.00006 0.00000 -0.07221 -0.07204 -1.78658 D10 1.71476 -0.00076 0.00000 0.05259 0.05217 1.76693 D11 -0.00068 0.00015 0.00000 -0.00168 -0.00165 -0.00234 D12 0.45728 -0.00027 0.00000 0.00350 0.00290 0.46018 D13 -2.17268 0.00058 0.00000 -0.07600 -0.07531 -2.24799 D14 1.25662 -0.00011 0.00000 0.04881 0.04890 1.30552 D15 -0.45882 0.00079 0.00000 -0.00547 -0.00493 -0.46375 D16 -0.00086 0.00038 0.00000 -0.00028 -0.00037 -0.00123 D17 3.05373 -0.00085 0.00000 0.00256 0.00198 3.05571 D18 -1.03999 0.00018 0.00000 -0.00370 -0.00483 -1.04482 D19 -1.23037 -0.00098 0.00000 -0.00819 -0.00745 -1.23782 D20 0.95910 0.00004 0.00000 -0.01445 -0.01426 0.94483 D21 0.90986 -0.00150 0.00000 -0.00209 -0.00201 0.90786 D22 3.09933 -0.00047 0.00000 -0.00835 -0.00882 3.09051 D23 -3.09824 0.00050 0.00000 0.01167 0.01200 -3.08624 D24 -0.90826 0.00139 0.00000 0.00529 0.00503 -0.90323 D25 -0.95851 -0.00002 0.00000 0.01717 0.01692 -0.94159 D26 1.23147 0.00087 0.00000 0.01079 0.00995 1.24143 D27 1.04103 -0.00004 0.00000 0.00744 0.00802 1.04905 D28 -3.05217 0.00085 0.00000 0.00106 0.00105 -3.05112 D29 0.91774 0.00129 0.00000 -0.03957 -0.04097 0.87677 D30 -1.34949 0.00113 0.00000 -0.01792 -0.01839 -1.36787 D31 2.06146 -0.00023 0.00000 0.08016 0.07976 2.14122 D32 -1.91369 -0.00167 0.00000 0.00148 0.00170 -1.91199 D33 1.05125 -0.00108 0.00000 -0.02011 -0.01960 1.03165 D34 2.86630 0.00179 0.00000 -0.09982 -0.09972 2.76658 D35 -0.45194 0.00238 0.00000 -0.12141 -0.12102 -0.57297 D36 0.01672 0.00030 0.00000 0.00450 0.00416 0.02088 D37 2.98166 0.00089 0.00000 -0.01709 -0.01714 2.96452 D38 -2.97092 -0.00056 0.00000 0.02451 0.02454 -2.94639 D39 -0.00016 -0.00010 0.00000 0.00138 0.00139 0.00124 D40 0.00063 -0.00001 0.00000 0.00140 0.00137 0.00200 D41 2.97139 0.00046 0.00000 -0.02173 -0.02177 2.94962 D42 -1.05446 0.00147 0.00000 0.01945 0.01894 -1.03552 D43 0.45533 -0.00312 0.00000 0.11966 0.11928 0.57461 D44 -2.98312 -0.00038 0.00000 0.01775 0.01762 -2.96550 D45 1.90967 0.00197 0.00000 -0.00214 -0.00232 1.90735 D46 -2.86372 -0.00263 0.00000 0.09807 0.09802 -2.76570 D47 -0.01898 0.00011 0.00000 -0.00384 -0.00364 -0.02262 Item Value Threshold Converged? Maximum Force 0.016324 0.000450 NO RMS Force 0.002468 0.000300 NO Maximum Displacement 0.078586 0.001800 NO RMS Displacement 0.025727 0.001200 NO Predicted change in Energy= 5.086912D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466638 0.662698 -0.237286 2 1 0 -1.986736 1.215347 0.535295 3 1 0 -1.323892 1.218471 -1.156475 4 6 0 -1.444170 -0.709824 -0.236905 5 1 0 -1.281169 -1.261658 -1.155008 6 1 0 -1.940439 -1.279838 0.538198 7 6 0 0.415125 -1.402607 0.500334 8 1 0 0.082704 -1.039435 1.467474 9 1 0 0.312412 -2.474583 0.389560 10 6 0 1.277133 -0.688782 -0.291465 11 1 0 1.861814 -1.189586 -1.062545 12 6 0 1.251948 0.731946 -0.290616 13 1 0 1.816887 1.254164 -1.062145 14 6 0 0.365935 1.413587 0.503322 15 1 0 0.048702 1.038630 1.471136 16 1 0 0.225190 2.481600 0.395193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082961 0.000000 3 H 1.083591 1.816991 0.000000 4 C 1.372706 2.144052 2.139720 0.000000 5 H 2.140037 3.080666 2.480497 1.083514 0.000000 6 H 2.144601 2.495617 3.081168 1.082582 1.817117 7 C 2.889741 3.553005 3.555172 2.116706 2.374329 8 H 2.864250 3.199310 3.736544 2.311902 2.964278 9 H 3.660668 4.350047 4.325086 2.567569 2.529106 10 C 3.059038 3.868085 3.339339 2.721931 2.760218 11 H 3.897513 4.811251 3.994532 3.441131 3.145169 12 C 2.719991 3.377112 2.760683 3.057881 3.337411 13 H 3.436825 4.125636 3.142398 3.895223 3.991984 14 C 2.114393 2.361224 2.376659 2.886744 3.552456 15 H 2.314366 2.247229 2.969966 2.864116 3.735841 16 H 2.563341 2.552575 2.530380 3.656706 4.322524 6 7 8 9 10 6 H 0.000000 7 C 2.359065 0.000000 8 H 2.239298 1.085245 0.000000 9 H 2.554378 1.082568 1.809506 0.000000 10 C 3.374976 1.370967 2.154874 2.140927 0.000000 11 H 4.126458 2.140299 3.096575 2.482030 1.089597 12 C 3.863360 2.425323 2.756048 3.409867 1.420951 13 H 4.806222 3.385958 3.829747 4.274863 2.158778 14 C 3.546141 2.816625 2.650873 3.890202 2.425268 15 H 3.194112 2.652614 2.078347 3.685379 2.756765 16 H 4.342674 3.890269 3.683446 4.956953 3.410191 11 12 13 14 15 11 H 0.000000 12 C 2.158725 0.000000 13 H 2.444163 1.089553 0.000000 14 C 3.386164 1.371128 2.140412 0.000000 15 H 3.830387 2.155371 3.096844 1.085308 0.000000 16 H 4.275646 2.141461 2.482727 1.082659 1.808580 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 -1.464198 0.672244 -0.254037 2 1 0 -1.988767 1.228622 0.512823 3 1 0 -1.308037 1.226714 -1.171831 4 6 0 -1.450848 -0.700397 -0.253001 5 1 0 -1.281801 -1.253643 -1.169158 6 1 0 -1.959073 -1.266815 0.516975 7 6 0 0.395893 -1.405227 0.504103 8 1 0 0.055667 -1.039495 1.467557 9 1 0 0.287244 -2.476539 0.392573 10 6 0 1.270959 -0.697434 -0.278737 11 1 0 1.860436 -1.202396 -1.043428 12 6 0 1.255201 0.723429 -0.278587 13 1 0 1.831734 1.241598 -1.044247 14 6 0 0.365374 1.411233 0.505714 15 1 0 0.035427 1.038751 1.470227 16 1 0 0.232877 2.480115 0.395776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4162191 3.8689660 2.4551694 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 144.1618655142 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000100 0.005398 0.003364 Ang= 0.73 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) = 0.113057245396 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 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 -0.004707786 0.003753439 -0.002091644 2 1 -0.000033244 0.000147170 0.000281975 3 1 0.000411052 0.000364246 -0.000076586 4 6 -0.004166885 -0.003991482 -0.002158485 5 1 0.000282606 -0.000328726 -0.000137441 6 1 -0.000350965 -0.000137994 0.000275690 7 6 0.001372373 -0.004823548 0.004345741 8 1 0.000361661 0.000168351 0.000610676 9 1 0.000152671 -0.000189700 0.000164642 10 6 0.002108122 0.006301637 -0.003296185 11 1 0.000357915 0.000100668 0.000174577 12 6 0.002245090 -0.006184577 -0.003196007 13 1 0.000399995 -0.000084568 0.000203649 14 6 0.001015773 0.004993403 0.004290706 15 1 0.000319850 -0.000285132 0.000512999 16 1 0.000231772 0.000196814 0.000095691 ------------------------------------------------------------------- Cartesian Forces: Max 0.006301637 RMS 0.002406131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005757819 RMS 0.001143877 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04262 0.00171 0.00635 0.00864 0.01014 Eigenvalues --- 0.01211 0.01351 0.01516 0.01636 0.01884 Eigenvalues --- 0.02104 0.02333 0.02621 0.02685 0.03112 Eigenvalues --- 0.03409 0.04098 0.04389 0.04691 0.05446 Eigenvalues --- 0.05860 0.06105 0.06624 0.08107 0.09315 Eigenvalues --- 0.10754 0.10965 0.12160 0.21755 0.22610 Eigenvalues --- 0.25006 0.26075 0.26442 0.27077 0.27227 Eigenvalues --- 0.27325 0.27688 0.27905 0.40108 0.60097 Eigenvalues --- 0.61529 0.68763 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D35 1 0.54422 0.50238 -0.23467 -0.19994 0.19865 A23 D34 D6 D1 R9 1 0.16768 0.16696 -0.16397 0.15902 0.12860 RFO step: Lambda0=2.616254592D-04 Lambda=-4.65748881D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00863595 RMS(Int)= 0.00013539 Iteration 2 RMS(Cart)= 0.00009642 RMS(Int)= 0.00007178 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04650 0.00029 0.00000 0.00016 0.00016 2.04666 R2 2.04769 0.00031 0.00000 -0.00015 -0.00015 2.04753 R3 2.59404 0.00576 0.00000 0.01835 0.01833 2.61237 R4 3.99562 0.00360 0.00000 -0.02171 -0.02171 3.97392 R5 4.37352 0.00133 0.00000 0.03122 0.03115 4.40467 R6 2.04754 0.00033 0.00000 -0.00011 -0.00011 2.04744 R7 2.04578 0.00022 0.00000 0.00065 0.00064 2.04642 R8 3.99999 0.00312 0.00000 -0.02447 -0.02446 3.97553 R9 4.36886 0.00119 0.00000 0.03916 0.03903 4.40789 R10 4.23166 0.00078 0.00000 0.07566 0.07573 4.30739 R11 2.05082 0.00016 0.00000 0.00053 0.00066 2.05148 R12 2.04576 0.00016 0.00000 -0.00066 -0.00066 2.04510 R13 2.59075 0.00523 0.00000 0.01709 0.01710 2.60786 R14 2.05904 0.00002 0.00000 0.00023 0.00023 2.05927 R15 2.68521 -0.00286 0.00000 -0.02208 -0.02207 2.66314 R16 2.05896 0.00002 0.00000 0.00030 0.00030 2.05926 R17 2.59106 0.00511 0.00000 0.01694 0.01695 2.60800 R18 2.05094 0.00002 0.00000 0.00075 0.00085 2.05179 R19 2.04593 0.00015 0.00000 -0.00085 -0.00085 2.04508 A1 1.98962 -0.00008 0.00000 0.00181 0.00171 1.99133 A2 2.11520 0.00028 0.00000 -0.00687 -0.00691 2.10829 A3 1.55593 0.00009 0.00000 0.01261 0.01258 1.56851 A4 1.27128 0.00013 0.00000 0.01496 0.01506 1.28633 A5 2.10704 -0.00008 0.00000 -0.00279 -0.00288 2.10416 A6 1.57160 0.00011 0.00000 0.00730 0.00738 1.57898 A7 2.04499 -0.00010 0.00000 0.00542 0.00538 2.05037 A8 1.91856 -0.00049 0.00000 0.00086 0.00087 1.91943 A9 1.72287 -0.00018 0.00000 -0.00086 -0.00083 1.72204 A10 2.10768 -0.00010 0.00000 -0.00322 -0.00334 2.10433 A11 2.11666 0.00031 0.00000 -0.00806 -0.00815 2.10851 A12 1.91955 -0.00036 0.00000 -0.00151 -0.00153 1.91802 A13 1.72497 -0.00004 0.00000 -0.00280 -0.00271 1.72226 A14 1.99048 -0.00007 0.00000 0.00104 0.00085 1.99133 A15 1.56709 0.00012 0.00000 0.01146 0.01157 1.57866 A16 2.04060 -0.00006 0.00000 0.00877 0.00870 2.04929 A17 1.55176 -0.00012 0.00000 0.01763 0.01762 1.56938 A18 1.77737 0.00012 0.00000 0.00300 0.00296 1.78033 A19 1.75252 0.00026 0.00000 -0.00743 -0.00744 1.74508 A20 1.97523 -0.00014 0.00000 0.00216 0.00189 1.97712 A21 2.13300 0.00010 0.00000 -0.00783 -0.00792 2.12507 A22 2.11313 0.00019 0.00000 -0.00398 -0.00403 2.10910 A23 1.44143 0.00098 0.00000 -0.02933 -0.02931 1.41212 A24 2.10226 -0.00009 0.00000 -0.00603 -0.00606 2.09621 A25 2.10494 0.00055 0.00000 0.00097 0.00095 2.10589 A26 2.05950 -0.00036 0.00000 0.00693 0.00692 2.06642 A27 2.05964 -0.00037 0.00000 0.00685 0.00684 2.06648 A28 2.10466 0.00056 0.00000 0.00123 0.00120 2.10586 A29 2.10227 -0.00008 0.00000 -0.00606 -0.00608 2.09619 A30 1.75249 0.00022 0.00000 -0.00764 -0.00765 1.74484 A31 1.77488 0.00020 0.00000 0.00730 0.00728 1.78217 A32 2.13351 -0.00004 0.00000 -0.00868 -0.00881 2.12470 A33 2.11366 0.00020 0.00000 -0.00443 -0.00446 2.10920 A34 1.97346 0.00003 0.00000 0.00391 0.00369 1.97716 D1 2.72345 0.00026 0.00000 -0.02438 -0.02434 2.69911 D2 -0.00623 -0.00013 0.00000 0.00484 0.00483 -0.00140 D3 -1.77550 0.00011 0.00000 -0.01252 -0.01242 -1.78791 D4 -1.31297 0.00008 0.00000 -0.01724 -0.01731 -1.33028 D5 0.00239 -0.00005 0.00000 -0.00274 -0.00273 -0.00035 D6 -2.72729 -0.00044 0.00000 0.02648 0.02644 -2.70086 D7 1.78663 -0.00020 0.00000 0.00912 0.00919 1.79582 D8 2.24915 -0.00023 0.00000 0.00440 0.00430 2.25345 D9 -1.78658 0.00018 0.00000 -0.01118 -0.01123 -1.79781 D10 1.76693 -0.00021 0.00000 0.01804 0.01794 1.78487 D11 -0.00234 0.00003 0.00000 0.00068 0.00069 -0.00164 D12 0.46018 0.00000 0.00000 -0.00404 -0.00420 0.45599 D13 -2.24799 0.00030 0.00000 -0.00738 -0.00729 -2.25528 D14 1.30552 -0.00009 0.00000 0.02184 0.02188 1.32740 D15 -0.46375 0.00015 0.00000 0.00448 0.00464 -0.45911 D16 -0.00123 0.00012 0.00000 -0.00024 -0.00025 -0.00148 D17 3.05571 -0.00036 0.00000 0.00042 0.00042 3.05613 D18 -1.04482 0.00001 0.00000 -0.00460 -0.00468 -1.04950 D19 -1.23782 -0.00045 0.00000 0.00205 0.00209 -1.23573 D20 0.94483 -0.00008 0.00000 -0.00298 -0.00301 0.94182 D21 0.90786 -0.00060 0.00000 0.00237 0.00237 0.91023 D22 3.09051 -0.00023 0.00000 -0.00266 -0.00273 3.08778 D23 -3.08624 0.00021 0.00000 0.00157 0.00165 -3.08460 D24 -0.90323 0.00056 0.00000 -0.00450 -0.00450 -0.90773 D25 -0.94159 0.00007 0.00000 0.00265 0.00265 -0.93894 D26 1.24143 0.00042 0.00000 -0.00343 -0.00349 1.23794 D27 1.04905 -0.00001 0.00000 0.00321 0.00334 1.05240 D28 -3.05112 0.00035 0.00000 -0.00286 -0.00280 -3.05391 D29 0.87677 0.00016 0.00000 -0.01315 -0.01303 0.86374 D30 -1.36787 0.00006 0.00000 -0.02087 -0.02089 -1.38876 D31 2.14122 -0.00042 0.00000 0.00729 0.00730 2.14852 D32 -1.91199 -0.00048 0.00000 -0.00352 -0.00348 -1.91547 D33 1.03165 0.00008 0.00000 0.00831 0.00833 1.03998 D34 2.76658 0.00038 0.00000 -0.03597 -0.03595 2.73063 D35 -0.57297 0.00094 0.00000 -0.02414 -0.02414 -0.59710 D36 0.02088 -0.00007 0.00000 -0.00679 -0.00678 0.01410 D37 2.96452 0.00049 0.00000 0.00504 0.00503 2.96955 D38 -2.94639 -0.00059 0.00000 -0.01345 -0.01351 -2.95989 D39 0.00124 0.00001 0.00000 -0.00243 -0.00243 -0.00119 D40 0.00200 -0.00002 0.00000 -0.00332 -0.00332 -0.00133 D41 2.94962 0.00058 0.00000 0.00769 0.00775 2.95737 D42 -1.03552 0.00000 0.00000 -0.00331 -0.00331 -1.03883 D43 0.57461 -0.00106 0.00000 0.02216 0.02216 0.59678 D44 -2.96550 -0.00049 0.00000 -0.00506 -0.00504 -2.97054 D45 1.90735 0.00059 0.00000 0.00943 0.00941 1.91676 D46 -2.76570 -0.00048 0.00000 0.03490 0.03488 -2.73082 D47 -0.02262 0.00009 0.00000 0.00768 0.00767 -0.01495 Item Value Threshold Converged? Maximum Force 0.005758 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.039040 0.001800 NO RMS Displacement 0.008644 0.001200 NO Predicted change in Energy=-1.046987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459832 0.666215 -0.238661 2 1 0 -1.995558 1.212094 0.528152 3 1 0 -1.320493 1.219372 -1.159852 4 6 0 -1.437206 -0.716009 -0.238525 5 1 0 -1.280175 -1.264629 -1.159522 6 1 0 -1.953574 -1.279101 0.528944 7 6 0 0.407867 -1.401716 0.503982 8 1 0 0.103363 -1.042623 1.482168 9 1 0 0.310892 -2.473817 0.392667 10 6 0 1.270653 -0.682348 -0.297618 11 1 0 1.856153 -1.189869 -1.063843 12 6 0 1.246646 0.726720 -0.296097 13 1 0 1.815478 1.255617 -1.060406 14 6 0 0.358863 1.414538 0.506034 15 1 0 0.065609 1.042594 1.483035 16 1 0 0.226121 2.483092 0.397608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083046 0.000000 3 H 1.083509 1.818000 0.000000 4 C 1.382408 2.148751 2.146663 0.000000 5 H 2.146723 3.081262 2.484328 1.083457 0.000000 6 H 2.148779 2.491549 3.081427 1.082921 1.817854 7 C 2.883775 3.550922 3.553262 2.103760 2.373925 8 H 2.885300 3.224805 3.758225 2.332555 2.990315 9 H 3.659759 4.350174 4.325665 2.558152 2.530399 10 C 3.045923 3.865093 3.327766 2.708713 2.754750 11 H 3.888666 4.810359 3.988074 3.428105 3.138677 12 C 2.707764 3.380364 2.752995 3.047597 3.331035 13 H 3.427874 4.129093 3.137757 3.891369 3.993060 14 C 2.102906 2.363212 2.373500 2.884348 3.555061 15 H 2.330851 2.277925 2.989545 2.883557 3.757328 16 H 2.558968 2.562876 2.532722 3.661361 4.328855 6 7 8 9 10 6 H 0.000000 7 C 2.364754 0.000000 8 H 2.279374 1.085596 0.000000 9 H 2.563928 1.082218 1.810634 0.000000 10 C 3.381561 1.380018 2.158703 2.146391 0.000000 11 H 4.130248 2.144874 3.094531 2.481487 1.089719 12 C 3.865931 2.423617 2.756791 3.404919 1.409274 13 H 4.812129 3.389704 3.831178 4.275965 2.152763 14 C 3.550153 2.816682 2.656268 3.890303 2.423665 15 H 3.221437 2.655247 2.085558 3.689744 2.756497 16 H 4.349990 3.890512 3.690800 4.957636 3.405055 11 12 13 14 15 11 H 0.000000 12 C 2.152730 0.000000 13 H 2.445826 1.089711 0.000000 14 C 3.389591 1.380097 2.144929 0.000000 15 H 3.830995 2.158688 3.094594 1.085758 0.000000 16 H 4.275919 2.146518 2.481644 1.082212 1.810787 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 -1.446540 0.695656 -0.254642 2 1 0 -1.979119 1.252924 0.506148 3 1 0 -1.286129 1.245185 -1.174575 4 6 0 -1.452185 -0.686741 -0.253570 5 1 0 -1.296617 -1.239120 -1.172567 6 1 0 -1.988093 -1.238607 0.508639 7 6 0 0.370479 -1.409486 0.508888 8 1 0 0.062993 -1.043538 1.483595 9 1 0 0.252792 -2.479460 0.397086 10 6 0 1.256271 -0.708482 -0.283840 11 1 0 1.839388 -1.228417 -1.043531 12 6 0 1.261067 0.700784 -0.283283 13 1 0 1.848692 1.217391 -1.041757 14 6 0 0.379052 1.407183 0.509002 15 1 0 0.067878 1.042014 1.483011 16 1 0 0.269348 2.478148 0.398631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4066878 3.8881805 2.4661929 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 144.1603877912 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000170 0.000000 0.006787 Ang= 0.78 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) = 0.112795966122 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 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 0.002227475 0.004165512 0.001034951 2 1 -0.000263609 -0.000020617 -0.000030791 3 1 -0.000179523 -0.000017418 -0.000168654 4 6 0.002561933 -0.003989550 0.001060121 5 1 -0.000157395 0.000007577 -0.000173896 6 1 -0.000271994 -0.000005417 0.000003762 7 6 -0.004306169 -0.000717797 0.000448844 8 1 0.000227128 0.000032494 0.000192387 9 1 0.000072342 -0.000068669 0.000091616 10 6 0.001787743 0.002501330 -0.001737131 11 1 0.000193155 -0.000023912 0.000123720 12 6 0.001858085 -0.002395636 -0.001732414 13 1 0.000174355 0.000029621 0.000108185 14 6 -0.004233705 0.000421161 0.000543003 15 1 0.000282815 0.000036460 0.000178750 16 1 0.000027363 0.000044860 0.000057547 ------------------------------------------------------------------- Cartesian Forces: Max 0.004306169 RMS 0.001513081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003254996 RMS 0.000617383 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07273 0.00175 0.00797 0.00917 0.01023 Eigenvalues --- 0.01308 0.01416 0.01525 0.01695 0.01918 Eigenvalues --- 0.02104 0.02396 0.02652 0.02834 0.03253 Eigenvalues --- 0.03427 0.04125 0.04414 0.04775 0.05450 Eigenvalues --- 0.05855 0.06248 0.06627 0.08104 0.09328 Eigenvalues --- 0.10757 0.10968 0.12159 0.21730 0.22591 Eigenvalues --- 0.24994 0.26074 0.26441 0.27074 0.27225 Eigenvalues --- 0.27315 0.27688 0.27903 0.39704 0.60095 Eigenvalues --- 0.61503 0.67799 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D35 1 0.53748 0.49578 -0.22915 -0.21443 0.19622 A23 D34 D6 D1 R15 1 0.18724 0.18309 -0.15769 0.14790 0.13081 RFO step: Lambda0=2.094319646D-04 Lambda=-6.49725793D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00398772 RMS(Int)= 0.00002510 Iteration 2 RMS(Cart)= 0.00001905 RMS(Int)= 0.00001391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04666 0.00010 0.00000 -0.00031 -0.00031 2.04635 R2 2.04753 0.00011 0.00000 -0.00022 -0.00022 2.04731 R3 2.61237 0.00325 0.00000 -0.00185 -0.00185 2.61053 R4 3.97392 -0.00195 0.00000 0.02252 0.02252 3.99644 R5 4.40467 -0.00032 0.00000 0.00224 0.00223 4.40691 R6 2.04744 0.00012 0.00000 -0.00022 -0.00022 2.04721 R7 2.04642 0.00022 0.00000 -0.00011 -0.00012 2.04631 R8 3.97553 -0.00173 0.00000 0.02340 0.02341 3.99894 R9 4.40789 -0.00048 0.00000 -0.00495 -0.00497 4.40292 R10 4.30739 -0.00010 0.00000 -0.01762 -0.01762 4.28977 R11 2.05148 0.00016 0.00000 -0.00018 -0.00015 2.05133 R12 2.04510 0.00005 0.00000 -0.00050 -0.00050 2.04459 R13 2.60786 0.00295 0.00000 -0.00127 -0.00127 2.60659 R14 2.05927 0.00003 0.00000 0.00003 0.00003 2.05930 R15 2.66314 -0.00099 0.00000 0.00352 0.00352 2.66666 R16 2.05926 0.00003 0.00000 0.00002 0.00002 2.05927 R17 2.60800 0.00294 0.00000 -0.00121 -0.00121 2.60679 R18 2.05179 0.00017 0.00000 -0.00033 -0.00032 2.05147 R19 2.04508 0.00004 0.00000 -0.00045 -0.00045 2.04463 A1 1.99133 0.00003 0.00000 0.00152 0.00148 1.99281 A2 2.10829 -0.00010 0.00000 0.00194 0.00192 2.11020 A3 1.56851 0.00011 0.00000 -0.00470 -0.00470 1.56381 A4 1.28633 0.00011 0.00000 -0.00394 -0.00394 1.28240 A5 2.10416 0.00002 0.00000 0.00172 0.00169 2.10585 A6 1.57898 0.00003 0.00000 -0.00597 -0.00596 1.57303 A7 2.05037 0.00014 0.00000 -0.00625 -0.00626 2.04411 A8 1.91943 -0.00001 0.00000 -0.00171 -0.00171 1.91773 A9 1.72204 -0.00014 0.00000 -0.00152 -0.00151 1.72054 A10 2.10433 0.00002 0.00000 0.00182 0.00179 2.10612 A11 2.10851 -0.00014 0.00000 0.00173 0.00171 2.11022 A12 1.91802 0.00003 0.00000 0.00045 0.00045 1.91847 A13 1.72226 -0.00012 0.00000 0.00032 0.00035 1.72261 A14 1.99133 0.00005 0.00000 0.00210 0.00205 1.99338 A15 1.57866 0.00000 0.00000 -0.00756 -0.00754 1.57112 A16 2.04929 0.00013 0.00000 -0.00711 -0.00713 2.04217 A17 1.56938 0.00015 0.00000 -0.00655 -0.00656 1.56282 A18 1.78033 0.00006 0.00000 0.00262 0.00262 1.78295 A19 1.74508 -0.00021 0.00000 -0.00057 -0.00059 1.74450 A20 1.97712 0.00004 0.00000 0.00138 0.00135 1.97847 A21 2.12507 -0.00024 0.00000 0.00097 0.00093 2.12600 A22 2.10910 0.00005 0.00000 0.00215 0.00214 2.11123 A23 1.41212 -0.00057 0.00000 0.01259 0.01260 1.42472 A24 2.09621 0.00002 0.00000 0.00057 0.00056 2.09677 A25 2.10589 0.00000 0.00000 0.00155 0.00155 2.10744 A26 2.06642 -0.00002 0.00000 -0.00144 -0.00145 2.06497 A27 2.06648 -0.00004 0.00000 -0.00151 -0.00151 2.06497 A28 2.10586 0.00003 0.00000 0.00152 0.00151 2.10737 A29 2.09619 0.00001 0.00000 0.00059 0.00059 2.09678 A30 1.74484 -0.00017 0.00000 -0.00058 -0.00059 1.74425 A31 1.78217 0.00000 0.00000 -0.00042 -0.00041 1.78175 A32 2.12470 -0.00024 0.00000 0.00065 0.00062 2.12532 A33 2.10920 0.00001 0.00000 0.00198 0.00197 2.11117 A34 1.97716 0.00001 0.00000 0.00141 0.00138 1.97854 D1 2.69911 -0.00013 0.00000 0.01421 0.01422 2.71332 D2 -0.00140 0.00004 0.00000 -0.00126 -0.00126 -0.00266 D3 -1.78791 -0.00010 0.00000 0.00586 0.00588 -1.78203 D4 -1.33028 -0.00005 0.00000 0.00617 0.00616 -1.32412 D5 -0.00035 -0.00001 0.00000 0.00018 0.00018 -0.00017 D6 -2.70086 0.00017 0.00000 -0.01530 -0.01530 -2.71616 D7 1.79582 0.00003 0.00000 -0.00817 -0.00816 1.78766 D8 2.25345 0.00008 0.00000 -0.00786 -0.00788 2.24557 D9 -1.79781 -0.00004 0.00000 0.00805 0.00804 -1.78977 D10 1.78487 0.00013 0.00000 -0.00743 -0.00743 1.77743 D11 -0.00164 -0.00001 0.00000 -0.00030 -0.00029 -0.00194 D12 0.45599 0.00004 0.00000 0.00001 -0.00002 0.45597 D13 -2.25528 -0.00009 0.00000 0.00876 0.00877 -2.24651 D14 1.32740 0.00009 0.00000 -0.00671 -0.00670 1.32070 D15 -0.45911 -0.00005 0.00000 0.00042 0.00044 -0.45867 D16 -0.00148 0.00000 0.00000 0.00073 0.00071 -0.00077 D17 3.05613 0.00003 0.00000 -0.00089 -0.00089 3.05524 D18 -1.04950 -0.00002 0.00000 0.00088 0.00087 -1.04863 D19 -1.23573 0.00007 0.00000 0.00059 0.00059 -1.23514 D20 0.94182 0.00002 0.00000 0.00236 0.00236 0.94418 D21 0.91023 0.00010 0.00000 -0.00057 -0.00057 0.90966 D22 3.08778 0.00005 0.00000 0.00120 0.00120 3.08898 D23 -3.08460 -0.00008 0.00000 -0.00134 -0.00134 -3.08593 D24 -0.90773 -0.00008 0.00000 0.00172 0.00171 -0.90602 D25 -0.93894 -0.00004 0.00000 -0.00254 -0.00255 -0.94148 D26 1.23794 -0.00004 0.00000 0.00052 0.00050 1.23843 D27 1.05240 0.00000 0.00000 -0.00051 -0.00049 1.05191 D28 -3.05391 0.00000 0.00000 0.00255 0.00255 -3.05136 D29 0.86374 -0.00016 0.00000 0.00668 0.00666 0.87040 D30 -1.38876 -0.00015 0.00000 0.00360 0.00360 -1.38516 D31 2.14852 0.00021 0.00000 -0.00867 -0.00866 2.13986 D32 -1.91547 0.00005 0.00000 -0.00552 -0.00551 -1.92098 D33 1.03998 0.00008 0.00000 -0.00145 -0.00143 1.03855 D34 2.73063 -0.00040 0.00000 0.01118 0.01117 2.74180 D35 -0.59710 -0.00038 0.00000 0.01525 0.01525 -0.58185 D36 0.01410 0.00000 0.00000 -0.00180 -0.00180 0.01230 D37 2.96955 0.00002 0.00000 0.00227 0.00227 2.97183 D38 -2.95989 -0.00001 0.00000 -0.00175 -0.00175 -2.96164 D39 -0.00119 0.00002 0.00000 0.00199 0.00199 0.00080 D40 -0.00133 0.00001 0.00000 0.00246 0.00246 0.00114 D41 2.95737 0.00004 0.00000 0.00620 0.00620 2.96357 D42 -1.03883 -0.00017 0.00000 -0.00228 -0.00228 -1.04111 D43 0.59678 0.00053 0.00000 -0.01384 -0.01384 0.58293 D44 -2.97054 -0.00006 0.00000 -0.00217 -0.00217 -2.97271 D45 1.91676 -0.00015 0.00000 0.00131 0.00131 1.91807 D46 -2.73082 0.00056 0.00000 -0.01025 -0.01025 -2.74107 D47 -0.01495 -0.00004 0.00000 0.00142 0.00142 -0.01353 Item Value Threshold Converged? Maximum Force 0.003255 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.015202 0.001800 NO RMS Displacement 0.003987 0.001200 NO Predicted change in Energy= 7.250199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467877 0.666407 -0.239907 2 1 0 -1.997257 1.213969 0.529875 3 1 0 -1.323095 1.221130 -1.159176 4 6 0 -1.444739 -0.714831 -0.239626 5 1 0 -1.281639 -1.264999 -1.158505 6 1 0 -1.953422 -1.279473 0.531740 7 6 0 0.412519 -1.404674 0.503875 8 1 0 0.096772 -1.041070 1.476726 9 1 0 0.317371 -2.476932 0.395104 10 6 0 1.272846 -0.683602 -0.297678 11 1 0 1.861629 -1.189610 -1.062411 12 6 0 1.247892 0.727313 -0.296706 13 1 0 1.817520 1.254854 -1.061375 14 6 0 0.363164 1.416397 0.506609 15 1 0 0.062461 1.040338 1.479576 16 1 0 0.230661 2.484914 0.399946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082882 0.000000 3 H 1.083391 1.818637 0.000000 4 C 1.381432 2.148879 2.146699 0.000000 5 H 2.146820 3.083508 2.486475 1.083339 0.000000 6 H 2.148869 2.493828 3.083752 1.082859 1.818908 7 C 2.894560 3.558790 3.559908 2.116148 2.377643 8 H 2.882782 3.219734 3.752540 2.329926 2.982382 9 H 3.670276 4.358717 4.333887 2.571559 2.537581 10 C 3.055720 3.870296 3.333031 2.718384 2.757615 11 H 3.899605 4.817008 3.995435 3.440125 3.145640 12 C 2.717046 3.383942 2.756390 3.055046 3.333247 13 H 3.437283 4.133554 3.142318 3.898367 3.995482 14 C 2.114824 2.369199 2.378327 2.892665 3.559194 15 H 2.332034 2.274756 2.985878 2.882348 3.752420 16 H 2.569321 2.568228 2.538142 3.668022 4.333320 6 7 8 9 10 6 H 0.000000 7 C 2.369415 0.000000 8 H 2.270051 1.085515 0.000000 9 H 2.570813 1.081952 1.811151 0.000000 10 C 3.384051 1.379346 2.158574 2.146837 0.000000 11 H 4.135698 2.144627 3.095803 2.483199 1.089737 12 C 3.868065 2.425727 2.756323 3.407588 1.411137 13 H 4.814647 3.390741 3.830691 4.277616 2.153489 14 C 3.554562 2.821504 2.655416 3.895194 2.425777 15 H 3.216162 2.655677 2.081693 3.689477 2.756018 16 H 4.354101 3.895224 3.689166 4.962605 3.407686 11 12 13 14 15 11 H 0.000000 12 C 2.153503 0.000000 13 H 2.444862 1.089721 0.000000 14 C 3.390943 1.379455 2.144719 0.000000 15 H 3.830323 2.158335 3.095591 1.085591 0.000000 16 H 4.277928 2.146914 2.483269 1.081972 1.811268 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 -1.460685 0.682865 -0.254394 2 1 0 -1.991338 1.236776 0.509951 3 1 0 -1.300576 1.235474 -1.172395 4 6 0 -1.453266 -0.698546 -0.253390 5 1 0 -1.287417 -1.250966 -1.170423 6 1 0 -1.975894 -1.257003 0.513142 7 6 0 0.388628 -1.409117 0.508579 8 1 0 0.067496 -1.041487 1.478149 9 1 0 0.282361 -2.480274 0.399264 10 6 0 1.264937 -0.698254 -0.284737 11 1 0 1.855410 -1.211285 -1.043465 12 6 0 1.256029 0.712855 -0.284517 13 1 0 1.839106 1.233522 -1.043740 14 6 0 0.371348 1.412334 0.509815 15 1 0 0.056841 1.040178 1.479914 16 1 0 0.252064 2.482238 0.401470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989540 3.8649753 2.4543796 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 144.0407172557 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000122 -0.000549 -0.004488 Ang= -0.52 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) = 0.112860566420 A.U. after 14 cycles NFock= 13 Conv=0.13D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 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 -0.000349629 -0.000110055 -0.000146312 2 1 0.000072675 -0.000004449 0.000013590 3 1 0.000067929 -0.000004197 0.000036745 4 6 -0.000347384 0.000067944 -0.000164575 5 1 0.000049982 0.000004912 0.000033274 6 1 0.000002892 0.000004307 -0.000039901 7 6 0.000229356 -0.000098015 0.000205531 8 1 0.000090747 0.000001130 0.000055151 9 1 -0.000041571 0.000025312 -0.000020901 10 6 0.000009333 -0.000272862 -0.000066767 11 1 -0.000007430 -0.000009030 -0.000009449 12 6 0.000005918 0.000287742 -0.000048925 13 1 0.000012131 0.000011357 0.000006585 14 6 0.000239310 0.000115599 0.000165945 15 1 -0.000001159 0.000002808 -0.000005236 16 1 -0.000033101 -0.000022504 -0.000014754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349629 RMS 0.000121466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288594 RMS 0.000046399 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07881 0.00177 0.00833 0.00931 0.01028 Eigenvalues --- 0.01336 0.01462 0.01541 0.01711 0.01890 Eigenvalues --- 0.02106 0.02423 0.02654 0.02878 0.03320 Eigenvalues --- 0.03485 0.04147 0.04412 0.04760 0.05452 Eigenvalues --- 0.05857 0.06239 0.06624 0.08105 0.09295 Eigenvalues --- 0.10755 0.10968 0.12160 0.21742 0.22599 Eigenvalues --- 0.24996 0.26074 0.26441 0.27075 0.27224 Eigenvalues --- 0.27312 0.27688 0.27902 0.39678 0.60096 Eigenvalues --- 0.61499 0.67738 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D35 1 0.54032 0.49718 -0.22545 -0.21188 0.19319 A23 D34 D6 D1 R15 1 0.18870 0.18000 -0.15876 0.14742 0.13949 RFO step: Lambda0=1.256926062D-06 Lambda=-1.80223352D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107623 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04635 -0.00003 0.00000 -0.00013 -0.00013 2.04622 R2 2.04731 -0.00002 0.00000 -0.00009 -0.00009 2.04723 R3 2.61053 -0.00001 0.00000 0.00065 0.00065 2.61118 R4 3.99644 0.00021 0.00000 -0.00095 -0.00095 3.99549 R5 4.40691 0.00005 0.00000 0.00058 0.00058 4.40749 R6 2.04721 -0.00002 0.00000 -0.00005 -0.00005 2.04716 R7 2.04631 -0.00005 0.00000 -0.00014 -0.00014 2.04617 R8 3.99894 0.00018 0.00000 -0.00205 -0.00205 3.99689 R9 4.40292 0.00010 0.00000 0.00409 0.00409 4.40701 R10 4.28977 0.00006 0.00000 0.00660 0.00660 4.29638 R11 2.05133 -0.00001 0.00000 0.00005 0.00005 2.05138 R12 2.04459 -0.00002 0.00000 -0.00010 -0.00010 2.04450 R13 2.60659 0.00005 0.00000 0.00074 0.00074 2.60733 R14 2.05930 0.00001 0.00000 -0.00013 -0.00013 2.05917 R15 2.66666 0.00029 0.00000 0.00005 0.00005 2.66671 R16 2.05927 0.00001 0.00000 -0.00012 -0.00012 2.05915 R17 2.60679 0.00003 0.00000 0.00065 0.00065 2.60744 R18 2.05147 -0.00001 0.00000 -0.00002 -0.00002 2.05145 R19 2.04463 -0.00002 0.00000 -0.00009 -0.00009 2.04454 A1 1.99281 0.00000 0.00000 0.00051 0.00051 1.99332 A2 2.11020 0.00000 0.00000 -0.00008 -0.00008 2.11012 A3 1.56381 -0.00003 0.00000 0.00001 0.00001 1.56381 A4 1.28240 -0.00002 0.00000 -0.00006 -0.00006 1.28233 A5 2.10585 0.00001 0.00000 -0.00015 -0.00015 2.10570 A6 1.57303 -0.00003 0.00000 -0.00078 -0.00078 1.57224 A7 2.04411 -0.00004 0.00000 -0.00080 -0.00080 2.04331 A8 1.91773 0.00002 0.00000 0.00015 0.00015 1.91788 A9 1.72054 0.00002 0.00000 0.00025 0.00025 1.72078 A10 2.10612 0.00001 0.00000 -0.00026 -0.00026 2.10586 A11 2.11022 0.00000 0.00000 -0.00001 -0.00001 2.11021 A12 1.91847 0.00000 0.00000 -0.00057 -0.00057 1.91791 A13 1.72261 0.00000 0.00000 -0.00128 -0.00128 1.72133 A14 1.99338 0.00000 0.00000 0.00011 0.00011 1.99348 A15 1.57112 -0.00001 0.00000 0.00066 0.00066 1.57178 A16 2.04217 -0.00003 0.00000 0.00056 0.00056 2.04272 A17 1.56282 -0.00002 0.00000 0.00040 0.00040 1.56322 A18 1.78295 -0.00003 0.00000 -0.00170 -0.00170 1.78125 A19 1.74450 0.00001 0.00000 -0.00040 -0.00040 1.74409 A20 1.97847 0.00000 0.00000 0.00024 0.00025 1.97872 A21 2.12600 0.00002 0.00000 -0.00066 -0.00066 2.12534 A22 2.11123 0.00000 0.00000 0.00005 0.00005 2.11128 A23 1.42472 0.00003 0.00000 -0.00363 -0.00363 1.42110 A24 2.09677 0.00000 0.00000 0.00013 0.00013 2.09690 A25 2.10744 -0.00002 0.00000 -0.00059 -0.00059 2.10685 A26 2.06497 0.00002 0.00000 0.00044 0.00044 2.06541 A27 2.06497 0.00003 0.00000 0.00047 0.00047 2.06544 A28 2.10737 -0.00004 0.00000 -0.00061 -0.00061 2.10676 A29 2.09678 0.00001 0.00000 0.00014 0.00014 2.09693 A30 1.74425 0.00002 0.00000 -0.00002 -0.00002 1.74423 A31 1.78175 -0.00001 0.00000 -0.00041 -0.00041 1.78134 A32 2.12532 0.00002 0.00000 -0.00021 -0.00021 2.12511 A33 2.11117 0.00000 0.00000 0.00001 0.00001 2.11118 A34 1.97854 0.00001 0.00000 0.00007 0.00007 1.97861 D1 2.71332 0.00004 0.00000 0.00086 0.00086 2.71418 D2 -0.00266 0.00000 0.00000 0.00129 0.00129 -0.00137 D3 -1.78203 0.00003 0.00000 0.00118 0.00118 -1.78085 D4 -1.32412 0.00001 0.00000 0.00030 0.00030 -1.32382 D5 -0.00017 0.00000 0.00000 -0.00003 -0.00003 -0.00020 D6 -2.71616 -0.00003 0.00000 0.00040 0.00040 -2.71575 D7 1.78766 -0.00001 0.00000 0.00029 0.00029 1.78795 D8 2.24557 -0.00003 0.00000 -0.00059 -0.00059 2.24498 D9 -1.78977 0.00001 0.00000 0.00093 0.00093 -1.78884 D10 1.77743 -0.00002 0.00000 0.00136 0.00136 1.77880 D11 -0.00194 0.00000 0.00000 0.00125 0.00125 -0.00068 D12 0.45597 -0.00001 0.00000 0.00037 0.00037 0.45634 D13 -2.24651 0.00002 0.00000 0.00093 0.00093 -2.24557 D14 1.32070 -0.00001 0.00000 0.00136 0.00136 1.32206 D15 -0.45867 0.00002 0.00000 0.00125 0.00125 -0.45742 D16 -0.00077 0.00000 0.00000 0.00037 0.00037 -0.00040 D17 3.05524 0.00001 0.00000 -0.00033 -0.00033 3.05491 D18 -1.04863 0.00001 0.00000 -0.00047 -0.00047 -1.04910 D19 -1.23514 0.00001 0.00000 0.00018 0.00018 -1.23496 D20 0.94418 0.00001 0.00000 0.00004 0.00004 0.94422 D21 0.90966 0.00002 0.00000 -0.00028 -0.00028 0.90938 D22 3.08898 0.00002 0.00000 -0.00042 -0.00042 3.08856 D23 -3.08593 -0.00001 0.00000 -0.00144 -0.00144 -3.08737 D24 -0.90602 -0.00002 0.00000 -0.00215 -0.00215 -0.90817 D25 -0.94148 0.00000 0.00000 -0.00157 -0.00157 -0.94305 D26 1.23843 -0.00001 0.00000 -0.00229 -0.00229 1.23615 D27 1.05191 0.00000 0.00000 -0.00147 -0.00147 1.05044 D28 -3.05136 -0.00001 0.00000 -0.00219 -0.00219 -3.05355 D29 0.87040 0.00002 0.00000 0.00066 0.00066 0.87106 D30 -1.38516 0.00002 0.00000 0.00076 0.00076 -1.38439 D31 2.13986 -0.00002 0.00000 0.00173 0.00173 2.14160 D32 -1.92098 0.00000 0.00000 0.00197 0.00197 -1.91901 D33 1.03855 0.00001 0.00000 0.00187 0.00187 1.04041 D34 2.74180 0.00002 0.00000 -0.00141 -0.00141 2.74039 D35 -0.58185 0.00003 0.00000 -0.00152 -0.00152 -0.58337 D36 0.01230 -0.00002 0.00000 -0.00039 -0.00039 0.01190 D37 2.97183 -0.00002 0.00000 -0.00050 -0.00050 2.97133 D38 -2.96164 -0.00001 0.00000 -0.00103 -0.00103 -2.96267 D39 0.00080 -0.00001 0.00000 -0.00099 -0.00099 -0.00019 D40 0.00114 -0.00001 0.00000 -0.00117 -0.00117 -0.00003 D41 2.96357 -0.00001 0.00000 -0.00112 -0.00112 2.96245 D42 -1.04111 0.00002 0.00000 0.00034 0.00034 -1.04078 D43 0.58293 -0.00004 0.00000 0.00121 0.00121 0.58414 D44 -2.97271 0.00003 0.00000 0.00085 0.00085 -2.97186 D45 1.91807 0.00002 0.00000 0.00041 0.00041 1.91848 D46 -2.74107 -0.00005 0.00000 0.00128 0.00128 -2.73979 D47 -0.01353 0.00003 0.00000 0.00092 0.00092 -0.01260 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003918 0.001800 NO RMS Displacement 0.001076 0.001200 YES Predicted change in Energy=-2.726584D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467576 0.666175 -0.239738 2 1 0 -1.996977 1.213099 0.530388 3 1 0 -1.322165 1.221288 -1.158619 4 6 0 -1.444166 -0.715403 -0.240223 5 1 0 -1.280244 -1.264759 -1.159408 6 1 0 -1.953627 -1.280539 0.530162 7 6 0 0.411829 -1.403827 0.504664 8 1 0 0.098743 -1.039642 1.478187 9 1 0 0.315298 -2.475931 0.396104 10 6 0 1.272302 -0.683576 -0.298144 11 1 0 1.859918 -1.190195 -1.063273 12 6 0 1.247943 0.727378 -0.297101 13 1 0 1.817707 1.255139 -1.061424 14 6 0 0.362904 1.416231 0.506660 15 1 0 0.063115 1.040068 1.479857 16 1 0 0.229803 2.484622 0.399974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082814 0.000000 3 H 1.083346 1.818842 0.000000 4 C 1.381777 2.149084 2.146883 0.000000 5 H 2.146949 3.083650 2.486400 1.083311 0.000000 6 H 2.149113 2.494015 3.083807 1.082785 1.818884 7 C 2.893304 3.556868 3.558718 2.115065 2.377307 8 H 2.883476 3.219504 3.752803 2.332087 2.984826 9 H 3.668210 4.355868 4.332190 2.569062 2.536200 10 C 3.054861 3.869371 3.331694 2.717272 2.755910 11 H 3.898274 4.815726 3.993745 3.437995 3.142518 12 C 2.716815 3.383810 2.755289 3.054882 3.332253 13 H 3.437315 4.133697 3.141559 3.898362 3.994595 14 C 2.114320 2.368726 2.377102 2.892611 3.558570 15 H 2.332342 2.274953 2.985532 2.883098 3.752674 16 H 2.568478 2.567554 2.536500 3.667722 4.332409 6 7 8 9 10 6 H 0.000000 7 C 2.368804 0.000000 8 H 2.273545 1.085541 0.000000 9 H 2.568064 1.081901 1.811277 0.000000 10 C 3.383649 1.379738 2.158559 2.147178 0.000000 11 H 4.134045 2.145000 3.095710 2.483696 1.089668 12 C 3.868611 2.425685 2.755843 3.407572 1.411164 13 H 4.815161 3.391051 3.830207 4.278142 2.153759 14 C 3.555199 2.820483 2.654235 3.894022 2.425676 15 H 3.217824 2.654284 2.080016 3.687867 2.755789 16 H 4.354395 3.894115 3.687840 4.961291 3.407587 11 12 13 14 15 11 H 0.000000 12 C 2.153745 0.000000 13 H 2.445699 1.089657 0.000000 14 C 3.391047 1.379799 2.145062 0.000000 15 H 3.830155 2.158512 3.095635 1.085581 0.000000 16 H 4.278159 2.147191 2.483697 1.081923 1.811262 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 -1.457498 0.688616 -0.254268 2 1 0 -1.985928 1.244120 0.510365 3 1 0 -1.294457 1.240876 -1.171909 4 6 0 -1.455488 -0.693159 -0.253929 5 1 0 -1.291045 -1.245522 -1.171217 6 1 0 -1.981210 -1.249890 0.511636 7 6 0 0.382189 -1.409807 0.509523 8 1 0 0.065203 -1.040251 1.479754 9 1 0 0.270137 -2.480350 0.400476 10 6 0 1.261586 -0.703434 -0.285069 11 1 0 1.848796 -1.219537 -1.044147 12 6 0 1.259077 0.707728 -0.284872 13 1 0 1.844453 1.226158 -1.043764 14 6 0 0.376936 1.410671 0.509825 15 1 0 0.061780 1.039762 1.480180 16 1 0 0.261459 2.480933 0.401373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993159 3.8661639 2.4556038 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 144.0480168190 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000069 0.000029 0.002041 Ang= 0.23 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) = 0.112860299316 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 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 -0.000026938 -0.000072433 -0.000019051 2 1 -0.000006572 -0.000003615 -0.000008973 3 1 -0.000020297 -0.000004036 -0.000000584 4 6 -0.000003548 0.000072171 -0.000002521 5 1 -0.000009469 0.000002668 -0.000000272 6 1 -0.000046835 0.000004224 -0.000026107 7 6 0.000027808 0.000019880 -0.000023748 8 1 0.000039998 -0.000009852 0.000026456 9 1 0.000017434 -0.000004656 0.000004348 10 6 -0.000021650 -0.000000549 0.000018776 11 1 0.000002925 -0.000002258 0.000004751 12 6 -0.000042404 0.000000589 0.000023257 13 1 0.000001855 0.000002873 0.000004615 14 6 0.000071095 -0.000012441 -0.000001471 15 1 0.000013300 0.000008682 0.000006124 16 1 0.000003299 -0.000001247 -0.000005602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072433 RMS 0.000024310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063683 RMS 0.000011875 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07729 0.00134 0.00835 0.00886 0.01015 Eigenvalues --- 0.01340 0.01414 0.01570 0.01663 0.01892 Eigenvalues --- 0.02109 0.02428 0.02655 0.02875 0.03307 Eigenvalues --- 0.03492 0.04155 0.04418 0.04749 0.05450 Eigenvalues --- 0.05857 0.06237 0.06605 0.08101 0.09251 Eigenvalues --- 0.10749 0.10967 0.12158 0.21740 0.22597 Eigenvalues --- 0.24996 0.26075 0.26442 0.27075 0.27225 Eigenvalues --- 0.27314 0.27688 0.27903 0.39840 0.60095 Eigenvalues --- 0.61502 0.67995 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D35 1 0.54299 0.49553 -0.22321 -0.20709 0.19182 A23 D34 D6 D1 R15 1 0.18017 0.17638 -0.16262 0.15492 0.13878 RFO step: Lambda0=2.294742144D-08 Lambda=-1.95870745D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058506 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04622 0.00000 0.00000 -0.00003 -0.00003 2.04619 R2 2.04723 0.00000 0.00000 -0.00002 -0.00002 2.04721 R3 2.61118 -0.00006 0.00000 -0.00001 -0.00001 2.61117 R4 3.99549 0.00004 0.00000 0.00051 0.00051 3.99600 R5 4.40749 0.00002 0.00000 0.00061 0.00061 4.40810 R6 2.04716 0.00000 0.00000 0.00002 0.00002 2.04718 R7 2.04617 0.00000 0.00000 0.00000 0.00000 2.04617 R8 3.99689 0.00003 0.00000 -0.00028 -0.00028 3.99661 R9 4.40701 0.00002 0.00000 0.00075 0.00075 4.40776 R10 4.29638 0.00003 0.00000 0.00247 0.00247 4.29885 R11 2.05138 0.00000 0.00000 0.00001 0.00001 2.05139 R12 2.04450 0.00000 0.00000 0.00002 0.00002 2.04452 R13 2.60733 -0.00004 0.00000 0.00005 0.00005 2.60738 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.66671 -0.00002 0.00000 -0.00014 -0.00014 2.66658 R16 2.05915 0.00000 0.00000 0.00002 0.00002 2.05917 R17 2.60744 -0.00005 0.00000 0.00000 0.00000 2.60744 R18 2.05145 -0.00001 0.00000 -0.00004 -0.00004 2.05141 R19 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 A1 1.99332 0.00000 0.00000 0.00000 0.00000 1.99332 A2 2.11012 0.00000 0.00000 -0.00002 -0.00002 2.11010 A3 1.56381 0.00000 0.00000 0.00034 0.00034 1.56415 A4 1.28233 0.00000 0.00000 -0.00002 -0.00002 1.28231 A5 2.10570 0.00000 0.00000 0.00001 0.00001 2.10572 A6 1.57224 0.00001 0.00000 -0.00034 -0.00034 1.57190 A7 2.04331 0.00000 0.00000 -0.00052 -0.00052 2.04278 A8 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A9 1.72078 0.00000 0.00000 0.00050 0.00050 1.72129 A10 2.10586 0.00000 0.00000 -0.00014 -0.00014 2.10572 A11 2.11021 0.00000 0.00000 0.00000 0.00000 2.11021 A12 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91789 A13 1.72133 0.00001 0.00000 -0.00042 -0.00042 1.72091 A14 1.99348 0.00000 0.00000 -0.00013 -0.00013 1.99335 A15 1.57178 0.00000 0.00000 0.00027 0.00027 1.57205 A16 2.04272 0.00000 0.00000 0.00032 0.00032 2.04304 A17 1.56322 0.00001 0.00000 0.00041 0.00041 1.56363 A18 1.78125 0.00001 0.00000 0.00031 0.00031 1.78156 A19 1.74409 0.00000 0.00000 -0.00016 -0.00016 1.74393 A20 1.97872 0.00000 0.00000 -0.00011 -0.00011 1.97861 A21 2.12534 0.00000 0.00000 -0.00007 -0.00007 2.12527 A22 2.11128 0.00000 0.00000 -0.00008 -0.00008 2.11120 A23 1.42110 0.00001 0.00000 -0.00088 -0.00088 1.42022 A24 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09686 A25 2.10685 0.00000 0.00000 -0.00002 -0.00002 2.10683 A26 2.06541 0.00000 0.00000 0.00006 0.00006 2.06546 A27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06545 A28 2.10676 0.00001 0.00000 0.00010 0.00010 2.10686 A29 2.09693 -0.00001 0.00000 -0.00009 -0.00009 2.09684 A30 1.74423 0.00000 0.00000 -0.00008 -0.00008 1.74416 A31 1.78134 0.00000 0.00000 -0.00006 -0.00006 1.78129 A32 2.12511 0.00001 0.00000 0.00007 0.00007 2.12517 A33 2.11118 0.00000 0.00000 -0.00007 -0.00007 2.11112 A34 1.97861 0.00000 0.00000 0.00002 0.00002 1.97863 D1 2.71418 -0.00001 0.00000 0.00053 0.00053 2.71472 D2 -0.00137 0.00000 0.00000 0.00131 0.00131 -0.00006 D3 -1.78085 0.00000 0.00000 0.00079 0.00079 -1.78005 D4 -1.32382 -0.00001 0.00000 0.00050 0.00050 -1.32332 D5 -0.00020 0.00000 0.00000 0.00055 0.00055 0.00035 D6 -2.71575 0.00001 0.00000 0.00132 0.00132 -2.71443 D7 1.78795 0.00000 0.00000 0.00081 0.00081 1.78876 D8 2.24498 0.00000 0.00000 0.00052 0.00052 2.24550 D9 -1.78884 0.00000 0.00000 0.00096 0.00096 -1.78787 D10 1.77880 0.00001 0.00000 0.00174 0.00174 1.78053 D11 -0.00068 0.00000 0.00000 0.00122 0.00122 0.00054 D12 0.45634 0.00000 0.00000 0.00093 0.00093 0.45728 D13 -2.24557 0.00000 0.00000 0.00080 0.00080 -2.24477 D14 1.32206 0.00001 0.00000 0.00158 0.00158 1.32363 D15 -0.45742 0.00000 0.00000 0.00106 0.00106 -0.45636 D16 -0.00040 0.00000 0.00000 0.00077 0.00077 0.00038 D17 3.05491 0.00000 0.00000 -0.00089 -0.00089 3.05402 D18 -1.04910 0.00000 0.00000 -0.00101 -0.00101 -1.05011 D19 -1.23496 0.00000 0.00000 -0.00089 -0.00089 -1.23585 D20 0.94422 0.00000 0.00000 -0.00101 -0.00101 0.94321 D21 0.90938 0.00000 0.00000 -0.00102 -0.00102 0.90836 D22 3.08856 -0.00001 0.00000 -0.00114 -0.00114 3.08742 D23 -3.08737 0.00001 0.00000 -0.00103 -0.00103 -3.08840 D24 -0.90817 0.00000 0.00000 -0.00107 -0.00107 -0.90924 D25 -0.94305 0.00000 0.00000 -0.00107 -0.00107 -0.94413 D26 1.23615 0.00000 0.00000 -0.00111 -0.00111 1.23504 D27 1.05044 0.00000 0.00000 -0.00121 -0.00121 1.04923 D28 -3.05355 0.00000 0.00000 -0.00125 -0.00125 -3.05480 D29 0.87106 0.00000 0.00000 0.00068 0.00068 0.87174 D30 -1.38439 -0.00001 0.00000 -0.00037 -0.00037 -1.38476 D31 2.14160 0.00000 0.00000 0.00034 0.00034 2.14193 D32 -1.91901 -0.00001 0.00000 0.00010 0.00010 -1.91891 D33 1.04041 0.00000 0.00000 0.00010 0.00010 1.04052 D34 2.74039 0.00000 0.00000 -0.00042 -0.00042 2.73997 D35 -0.58337 0.00000 0.00000 -0.00042 -0.00042 -0.58379 D36 0.01190 0.00001 0.00000 0.00034 0.00034 0.01224 D37 2.97133 0.00001 0.00000 0.00034 0.00034 2.97167 D38 -2.96267 0.00000 0.00000 0.00032 0.00032 -2.96235 D39 -0.00019 0.00000 0.00000 0.00042 0.00042 0.00023 D40 -0.00003 0.00000 0.00000 0.00031 0.00031 0.00028 D41 2.96245 0.00000 0.00000 0.00041 0.00041 2.96286 D42 -1.04078 0.00000 0.00000 -0.00005 -0.00005 -1.04082 D43 0.58414 0.00000 0.00000 0.00003 0.00003 0.58417 D44 -2.97186 0.00000 0.00000 0.00010 0.00010 -2.97176 D45 1.91848 0.00001 0.00000 0.00006 0.00006 1.91855 D46 -2.73979 0.00000 0.00000 0.00015 0.00015 -2.73964 D47 -0.01260 0.00000 0.00000 0.00022 0.00022 -0.01239 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002536 0.001800 NO RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-8.646211D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467785 0.666118 -0.239307 2 1 0 -1.997209 1.212397 0.531239 3 1 0 -1.322715 1.221835 -1.157865 4 6 0 -1.443970 -0.715450 -0.240631 5 1 0 -1.279546 -1.264069 -1.160180 6 1 0 -1.954137 -1.281221 0.528820 7 6 0 0.411642 -1.403715 0.504933 8 1 0 0.098810 -1.039387 1.478491 9 1 0 0.315387 -2.475898 0.396789 10 6 0 1.272227 -0.683678 -0.297995 11 1 0 1.859891 -1.190546 -1.062924 12 6 0 1.247876 0.727204 -0.297302 13 1 0 1.817476 1.254778 -1.061892 14 6 0 0.363150 1.416385 0.506525 15 1 0 0.063634 1.040639 1.479944 16 1 0 0.230076 2.484738 0.399422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082798 0.000000 3 H 1.083335 1.818819 0.000000 4 C 1.381774 2.149058 2.146880 0.000000 5 H 2.146873 3.083638 2.486280 1.083323 0.000000 6 H 2.149113 2.493991 3.083649 1.082785 1.818816 7 C 2.893155 3.556303 3.558989 2.114916 2.377440 8 H 2.883365 3.218868 3.752896 2.332485 2.985454 9 H 3.668321 4.355421 4.332845 2.569206 2.537024 10 C 3.055005 3.869359 3.332278 2.716988 2.755315 11 H 3.898586 4.815881 3.994693 3.437641 3.141803 12 C 2.716967 3.384150 2.755570 3.054586 3.331304 13 H 3.437456 4.134209 3.141830 3.897858 3.993219 14 C 2.114590 2.369286 2.377011 2.892861 3.558257 15 H 2.332667 2.275218 2.985436 2.883938 3.753141 16 H 2.568674 2.568467 2.535986 3.667874 4.331844 6 7 8 9 10 6 H 0.000000 7 C 2.369068 0.000000 8 H 2.274852 1.085547 0.000000 9 H 2.568156 1.081913 1.811228 0.000000 10 C 3.383800 1.379765 2.158550 2.147165 0.000000 11 H 4.133845 2.145004 3.095649 2.483622 1.089670 12 C 3.868997 2.425630 2.755837 3.407514 1.411092 13 H 4.815259 3.391002 3.830215 4.278079 2.153705 14 C 3.556318 2.820517 2.654319 3.894122 2.425683 15 H 3.219794 2.654547 2.080324 3.688175 2.755909 16 H 4.355454 3.894119 3.687964 4.961370 3.407541 11 12 13 14 15 11 H 0.000000 12 C 2.153718 0.000000 13 H 2.445692 1.089668 0.000000 14 C 3.391090 1.379800 2.145020 0.000000 15 H 3.830261 2.158536 3.095601 1.085560 0.000000 16 H 4.278138 2.147154 2.483562 1.081924 1.811257 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 -1.457596 0.688815 -0.253803 2 1 0 -1.985944 1.243766 0.511265 3 1 0 -1.294831 1.241653 -1.171132 4 6 0 -1.455402 -0.692957 -0.254292 5 1 0 -1.290565 -1.244624 -1.171942 6 1 0 -1.981895 -1.250221 0.510355 7 6 0 0.381797 -1.409740 0.509772 8 1 0 0.065162 -1.039988 1.480050 9 1 0 0.269835 -2.480348 0.401153 10 6 0 1.261392 -0.703733 -0.284973 11 1 0 1.848531 -1.220187 -1.043869 12 6 0 1.259127 0.707357 -0.285133 13 1 0 1.844397 1.225502 -1.044317 14 6 0 0.377448 1.410774 0.509660 15 1 0 0.062542 1.040335 1.480253 16 1 0 0.262174 2.481016 0.400790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991860 3.8661191 2.4556132 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 144.0470576282 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000022 0.000092 Ang= 0.01 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) = 0.112860206064 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 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 -0.000001875 -0.000046367 -0.000010745 2 1 -0.000001510 0.000001227 -0.000003681 3 1 -0.000009546 -0.000000398 -0.000000396 4 6 -0.000005732 0.000037375 -0.000006048 5 1 -0.000007088 -0.000003414 0.000000419 6 1 -0.000013995 0.000002153 -0.000005802 7 6 0.000023601 0.000013539 -0.000008392 8 1 0.000017207 -0.000003499 0.000013741 9 1 -0.000000713 0.000001884 -0.000005979 10 6 -0.000021110 -0.000035877 0.000014295 11 1 0.000000336 -0.000001238 0.000000659 12 6 -0.000026354 0.000046354 0.000021263 13 1 0.000003233 0.000001942 0.000003290 14 6 0.000039457 -0.000013070 -0.000013996 15 1 0.000003756 0.000000850 0.000002142 16 1 0.000000333 -0.000001460 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046367 RMS 0.000016262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041983 RMS 0.000007295 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07873 0.00211 0.00815 0.00896 0.01009 Eigenvalues --- 0.01341 0.01393 0.01584 0.01657 0.01869 Eigenvalues --- 0.02111 0.02445 0.02656 0.02895 0.03318 Eigenvalues --- 0.03516 0.04161 0.04426 0.04752 0.05448 Eigenvalues --- 0.05856 0.06247 0.06601 0.08095 0.09214 Eigenvalues --- 0.10755 0.10967 0.12158 0.21739 0.22597 Eigenvalues --- 0.24995 0.26075 0.26444 0.27075 0.27225 Eigenvalues --- 0.27315 0.27688 0.27904 0.39966 0.60093 Eigenvalues --- 0.61506 0.67975 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D35 1 0.55010 0.49429 -0.22183 -0.20477 0.18813 A23 D34 D1 D6 R15 1 0.17513 0.17258 0.15939 -0.15328 0.13769 RFO step: Lambda0=7.847496403D-09 Lambda=-3.71556328D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012608 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R2 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R3 2.61117 -0.00004 0.00000 -0.00002 -0.00002 2.61116 R4 3.99600 0.00002 0.00000 0.00026 0.00026 3.99626 R5 4.40810 0.00001 0.00000 0.00011 0.00011 4.40821 R6 2.04718 0.00000 0.00000 0.00001 0.00001 2.04720 R7 2.04617 0.00000 0.00000 0.00002 0.00002 2.04618 R8 3.99661 0.00001 0.00000 -0.00034 -0.00034 3.99627 R9 4.40776 0.00001 0.00000 0.00042 0.00042 4.40818 R10 4.29885 0.00001 0.00000 0.00082 0.00082 4.29966 R11 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R12 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R13 2.60738 -0.00003 0.00000 0.00001 0.00001 2.60739 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R15 2.66658 0.00002 0.00000 0.00003 0.00003 2.66661 R16 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R17 2.60744 -0.00004 0.00000 -0.00004 -0.00004 2.60740 R18 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R19 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A1 1.99332 0.00000 0.00000 -0.00003 -0.00003 1.99329 A2 2.11010 0.00000 0.00000 0.00001 0.00001 2.11012 A3 1.56415 0.00000 0.00000 -0.00013 -0.00013 1.56402 A4 1.28231 0.00000 0.00000 -0.00012 -0.00012 1.28219 A5 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A6 1.57190 0.00000 0.00000 0.00004 0.00004 1.57195 A7 2.04278 0.00000 0.00000 0.00002 0.00002 2.04280 A8 1.91789 0.00000 0.00000 0.00006 0.00006 1.91795 A9 1.72129 0.00000 0.00000 0.00006 0.00006 1.72134 A10 2.10572 0.00000 0.00000 0.00000 0.00000 2.10573 A11 2.11021 0.00000 0.00000 -0.00004 -0.00004 2.11017 A12 1.91789 0.00000 0.00000 -0.00005 -0.00005 1.91784 A13 1.72091 0.00000 0.00000 -0.00005 -0.00005 1.72087 A14 1.99335 0.00000 0.00000 -0.00006 -0.00006 1.99329 A15 1.57205 0.00000 0.00000 0.00011 0.00011 1.57216 A16 2.04304 0.00000 0.00000 0.00007 0.00007 2.04312 A17 1.56363 0.00000 0.00000 0.00019 0.00019 1.56383 A18 1.78156 0.00000 0.00000 -0.00022 -0.00022 1.78134 A19 1.74393 0.00000 0.00000 0.00003 0.00003 1.74396 A20 1.97861 0.00000 0.00000 0.00000 0.00000 1.97862 A21 2.12527 0.00000 0.00000 -0.00005 -0.00005 2.12522 A22 2.11120 0.00000 0.00000 -0.00003 -0.00003 2.11117 A23 1.42022 0.00000 0.00000 -0.00035 -0.00035 1.41987 A24 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A25 2.10683 0.00000 0.00000 0.00000 0.00000 2.10683 A26 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A27 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 A28 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A29 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A30 1.74416 0.00000 0.00000 -0.00007 -0.00007 1.74409 A31 1.78129 0.00000 0.00000 0.00008 0.00008 1.78137 A32 2.12517 0.00000 0.00000 0.00000 0.00000 2.12518 A33 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A34 1.97863 0.00000 0.00000 0.00001 0.00001 1.97863 D1 2.71472 0.00000 0.00000 0.00003 0.00003 2.71475 D2 -0.00006 0.00000 0.00000 0.00032 0.00032 0.00026 D3 -1.78005 0.00000 0.00000 0.00014 0.00014 -1.77992 D4 -1.32332 0.00000 0.00000 0.00009 0.00009 -1.32323 D5 0.00035 0.00000 0.00000 0.00002 0.00002 0.00036 D6 -2.71443 0.00001 0.00000 0.00030 0.00030 -2.71413 D7 1.78876 0.00000 0.00000 0.00012 0.00012 1.78888 D8 2.24550 0.00000 0.00000 0.00007 0.00007 2.24557 D9 -1.78787 0.00000 0.00000 -0.00009 -0.00009 -1.78796 D10 1.78053 0.00000 0.00000 0.00020 0.00020 1.78073 D11 0.00054 0.00000 0.00000 0.00001 0.00001 0.00055 D12 0.45728 0.00000 0.00000 -0.00003 -0.00003 0.45724 D13 -2.24477 0.00000 0.00000 -0.00008 -0.00008 -2.24485 D14 1.32363 0.00000 0.00000 0.00021 0.00021 1.32384 D15 -0.45636 0.00000 0.00000 0.00002 0.00002 -0.45634 D16 0.00038 0.00000 0.00000 -0.00002 -0.00002 0.00036 D17 3.05402 0.00000 0.00000 -0.00003 -0.00003 3.05398 D18 -1.05011 0.00000 0.00000 -0.00002 -0.00002 -1.05013 D19 -1.23585 0.00000 0.00000 -0.00006 -0.00006 -1.23591 D20 0.94321 0.00000 0.00000 -0.00005 -0.00005 0.94316 D21 0.90836 0.00000 0.00000 -0.00001 -0.00001 0.90836 D22 3.08742 0.00000 0.00000 0.00001 0.00001 3.08743 D23 -3.08840 0.00000 0.00000 0.00004 0.00004 -3.08836 D24 -0.90924 0.00000 0.00000 -0.00006 -0.00006 -0.90930 D25 -0.94413 0.00000 0.00000 0.00008 0.00008 -0.94404 D26 1.23504 0.00000 0.00000 -0.00002 -0.00002 1.23502 D27 1.04923 0.00000 0.00000 0.00002 0.00002 1.04925 D28 -3.05480 0.00000 0.00000 -0.00008 -0.00008 -3.05488 D29 0.87174 0.00000 0.00000 -0.00015 -0.00015 0.87159 D30 -1.38476 0.00000 0.00000 0.00004 0.00004 -1.38472 D31 2.14193 0.00000 0.00000 0.00023 0.00023 2.14216 D32 -1.91891 0.00000 0.00000 0.00023 0.00023 -1.91868 D33 1.04052 0.00000 0.00000 0.00022 0.00022 1.04073 D34 2.73997 0.00000 0.00000 -0.00023 -0.00023 2.73974 D35 -0.58379 0.00000 0.00000 -0.00025 -0.00025 -0.58404 D36 0.01224 0.00000 0.00000 -0.00003 -0.00003 0.01221 D37 2.97167 0.00000 0.00000 -0.00005 -0.00005 2.97162 D38 -2.96235 0.00000 0.00000 -0.00019 -0.00019 -2.96254 D39 0.00023 0.00000 0.00000 -0.00014 -0.00014 0.00009 D40 0.00028 0.00000 0.00000 -0.00020 -0.00020 0.00008 D41 2.96286 0.00000 0.00000 -0.00015 -0.00015 2.96271 D42 -1.04082 0.00000 0.00000 0.00018 0.00018 -1.04065 D43 0.58417 0.00000 0.00000 0.00006 0.00006 0.58423 D44 -2.97176 0.00000 0.00000 0.00012 0.00012 -2.97164 D45 1.91855 0.00000 0.00000 0.00022 0.00022 1.91877 D46 -2.73964 0.00000 0.00000 0.00010 0.00010 -2.73954 D47 -0.01239 0.00000 0.00000 0.00017 0.00017 -0.01222 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-1.465409D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1146 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3327 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,7) 2.1149 -DE/DX = 0.0 ! ! R9 R(4,8) 2.3325 -DE/DX = 0.0 ! ! R10 R(6,8) 2.2749 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0855 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2088 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9 -DE/DX = 0.0 ! ! A3 A(2,1,14) 89.6194 -DE/DX = 0.0 ! ! A4 A(2,1,15) 73.4712 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.6486 -DE/DX = 0.0 ! ! A6 A(3,1,14) 90.0635 -DE/DX = 0.0 ! ! A7 A(3,1,15) 117.0427 -DE/DX = 0.0 ! ! A8 A(4,1,14) 109.8871 -DE/DX = 0.0 ! ! A9 A(4,1,15) 98.6224 -DE/DX = 0.0 ! ! A10 A(1,4,5) 120.6489 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.9063 -DE/DX = 0.0 ! ! A12 A(1,4,7) 109.8872 -DE/DX = 0.0 ! ! A13 A(1,4,8) 98.601 -DE/DX = 0.0 ! ! A14 A(5,4,6) 114.2106 -DE/DX = 0.0 ! ! A15 A(5,4,7) 90.072 -DE/DX = 0.0 ! ! A16 A(5,4,8) 117.0578 -DE/DX = 0.0 ! ! A17 A(6,4,7) 89.5896 -DE/DX = 0.0 ! ! A18 A(4,7,9) 102.0761 -DE/DX = 0.0 ! ! A19 A(4,7,10) 99.9199 -DE/DX = 0.0 ! ! A20 A(8,7,9) 113.3661 -DE/DX = 0.0 ! ! A21 A(8,7,10) 121.769 -DE/DX = 0.0 ! ! A22 A(9,7,10) 120.9629 -DE/DX = 0.0 ! ! A23 A(6,8,7) 81.3726 -DE/DX = 0.0 ! ! A24 A(7,10,11) 120.1414 -DE/DX = 0.0 ! ! A25 A(7,10,12) 120.7123 -DE/DX = 0.0 ! ! A26 A(11,10,12) 118.3424 -DE/DX = 0.0 ! ! A27 A(10,12,13) 118.3414 -DE/DX = 0.0 ! ! A28 A(10,12,14) 120.7142 -DE/DX = 0.0 ! ! A29 A(13,12,14) 120.1401 -DE/DX = 0.0 ! ! A30 A(1,14,12) 99.9328 -DE/DX = 0.0 ! ! A31 A(1,14,16) 102.0603 -DE/DX = 0.0 ! ! A32 A(12,14,15) 121.7636 -DE/DX = 0.0 ! ! A33 A(12,14,16) 120.9581 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.367 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.5418 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0035 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -101.9896 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) -75.8206 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.02 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -155.5254 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 102.4886 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) 128.6575 -DE/DX = 0.0 ! ! D9 D(14,1,4,5) -102.4376 -DE/DX = 0.0 ! ! D10 D(14,1,4,6) 102.017 -DE/DX = 0.0 ! ! D11 D(14,1,4,7) 0.031 -DE/DX = 0.0 ! ! D12 D(14,1,4,8) 26.2 -DE/DX = 0.0 ! ! D13 D(15,1,4,5) -128.6161 -DE/DX = 0.0 ! ! D14 D(15,1,4,6) 75.8386 -DE/DX = 0.0 ! ! D15 D(15,1,4,7) -26.1474 -DE/DX = 0.0 ! ! D16 D(15,1,4,8) 0.0215 -DE/DX = 0.0 ! ! D17 D(2,1,14,12) 174.9823 -DE/DX = 0.0 ! ! D18 D(2,1,14,16) -60.1669 -DE/DX = 0.0 ! ! D19 D(3,1,14,12) -70.8087 -DE/DX = 0.0 ! ! D20 D(3,1,14,16) 54.042 -DE/DX = 0.0 ! ! D21 D(4,1,14,12) 52.0453 -DE/DX = 0.0 ! ! D22 D(4,1,14,16) 176.8961 -DE/DX = 0.0 ! ! D23 D(1,4,7,9) -176.9525 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) -52.0958 -DE/DX = 0.0 ! ! D25 D(5,4,7,9) -54.0944 -DE/DX = 0.0 ! ! D26 D(5,4,7,10) 70.7624 -DE/DX = 0.0 ! ! D27 D(6,4,7,9) 60.1163 -DE/DX = 0.0 ! ! D28 D(6,4,7,10) -175.027 -DE/DX = 0.0 ! ! D29 D(7,6,8,4) 49.947 -DE/DX = 0.0 ! ! D30 D(9,7,8,6) -79.3409 -DE/DX = 0.0 ! ! D31 D(10,7,8,6) 122.7238 -DE/DX = 0.0 ! ! D32 D(4,7,10,11) -109.9453 -DE/DX = 0.0 ! ! D33 D(4,7,10,12) 59.6171 -DE/DX = 0.0 ! ! D34 D(8,7,10,11) 156.9888 -DE/DX = 0.0 ! ! D35 D(8,7,10,12) -33.4488 -DE/DX = 0.0 ! ! D36 D(9,7,10,11) 0.7016 -DE/DX = 0.0 ! ! D37 D(9,7,10,12) 170.264 -DE/DX = 0.0 ! ! D38 D(7,10,12,13) -169.7302 -DE/DX = 0.0 ! ! D39 D(7,10,12,14) 0.0133 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) 0.0161 -DE/DX = 0.0 ! ! D41 D(11,10,12,14) 169.7596 -DE/DX = 0.0 ! ! D42 D(10,12,14,1) -59.6348 -DE/DX = 0.0 ! ! D43 D(10,12,14,15) 33.4705 -DE/DX = 0.0 ! ! D44 D(10,12,14,16) -170.2693 -DE/DX = 0.0 ! ! D45 D(13,12,14,1) 109.9248 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) -156.9699 -DE/DX = 0.0 ! ! D47 D(13,12,14,16) -0.7097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467785 0.666118 -0.239307 2 1 0 -1.997209 1.212397 0.531239 3 1 0 -1.322715 1.221835 -1.157865 4 6 0 -1.443970 -0.715450 -0.240631 5 1 0 -1.279546 -1.264069 -1.160180 6 1 0 -1.954137 -1.281221 0.528820 7 6 0 0.411642 -1.403715 0.504933 8 1 0 0.098810 -1.039387 1.478491 9 1 0 0.315387 -2.475898 0.396789 10 6 0 1.272227 -0.683678 -0.297995 11 1 0 1.859891 -1.190546 -1.062924 12 6 0 1.247876 0.727204 -0.297302 13 1 0 1.817476 1.254778 -1.061892 14 6 0 0.363150 1.416385 0.506525 15 1 0 0.063634 1.040639 1.479944 16 1 0 0.230076 2.484738 0.399422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082798 0.000000 3 H 1.083335 1.818819 0.000000 4 C 1.381774 2.149058 2.146880 0.000000 5 H 2.146873 3.083638 2.486280 1.083323 0.000000 6 H 2.149113 2.493991 3.083649 1.082785 1.818816 7 C 2.893155 3.556303 3.558989 2.114916 2.377440 8 H 2.883365 3.218868 3.752896 2.332485 2.985454 9 H 3.668321 4.355421 4.332845 2.569206 2.537024 10 C 3.055005 3.869359 3.332278 2.716988 2.755315 11 H 3.898586 4.815881 3.994693 3.437641 3.141803 12 C 2.716967 3.384150 2.755570 3.054586 3.331304 13 H 3.437456 4.134209 3.141830 3.897858 3.993219 14 C 2.114590 2.369286 2.377011 2.892861 3.558257 15 H 2.332667 2.275218 2.985436 2.883938 3.753141 16 H 2.568674 2.568467 2.535986 3.667874 4.331844 6 7 8 9 10 6 H 0.000000 7 C 2.369068 0.000000 8 H 2.274852 1.085547 0.000000 9 H 2.568156 1.081913 1.811228 0.000000 10 C 3.383800 1.379765 2.158550 2.147165 0.000000 11 H 4.133845 2.145004 3.095649 2.483622 1.089670 12 C 3.868997 2.425630 2.755837 3.407514 1.411092 13 H 4.815259 3.391002 3.830215 4.278079 2.153705 14 C 3.556318 2.820517 2.654319 3.894122 2.425683 15 H 3.219794 2.654547 2.080324 3.688175 2.755909 16 H 4.355454 3.894119 3.687964 4.961370 3.407541 11 12 13 14 15 11 H 0.000000 12 C 2.153718 0.000000 13 H 2.445692 1.089668 0.000000 14 C 3.391090 1.379800 2.145020 0.000000 15 H 3.830261 2.158536 3.095601 1.085560 0.000000 16 H 4.278138 2.147154 2.483562 1.081924 1.811257 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 -1.457596 0.688815 -0.253803 2 1 0 -1.985944 1.243766 0.511265 3 1 0 -1.294831 1.241653 -1.171132 4 6 0 -1.455402 -0.692957 -0.254292 5 1 0 -1.290565 -1.244624 -1.171942 6 1 0 -1.981895 -1.250221 0.510355 7 6 0 0.381797 -1.409740 0.509772 8 1 0 0.065162 -1.039988 1.480050 9 1 0 0.269835 -2.480348 0.401153 10 6 0 1.261392 -0.703733 -0.284973 11 1 0 1.848531 -1.220187 -1.043869 12 6 0 1.259127 0.707357 -0.285133 13 1 0 1.844397 1.225502 -1.044317 14 6 0 0.377448 1.410774 0.509660 15 1 0 0.062542 1.040335 1.480253 16 1 0 0.262174 2.481016 0.400790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991860 3.8661191 2.4556132 ********************************************************************** 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 -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280353 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862550 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856133 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280321 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856139 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862545 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268511 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850783 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865332 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153840 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862499 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153958 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862492 0.000000 0.000000 0.000000 14 C 0.000000 4.268403 0.000000 0.000000 15 H 0.000000 0.000000 0.850799 0.000000 16 H 0.000000 0.000000 0.000000 0.865342 Mulliken charges: 1 1 C -0.280353 2 H 0.137450 3 H 0.143867 4 C -0.280321 5 H 0.143861 6 H 0.137455 7 C -0.268511 8 H 0.149217 9 H 0.134668 10 C -0.153840 11 H 0.137501 12 C -0.153958 13 H 0.137508 14 C -0.268403 15 H 0.149201 16 H 0.134658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000964 4 C 0.000995 7 C 0.015374 10 C -0.016340 12 C -0.016450 14 C 0.015457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0006 Z= 0.1478 Tot= 0.5517 N-N= 1.440470576282D+02 E-N=-2.461440409658D+02 KE=-2.102705034979D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C6H10|KK3015|19-Feb-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-1.4677849958,0.6661180138,-0.239 3069683|H,-1.9972089212,1.2123968383,0.5312386077|H,-1.3227149616,1.22 18349304,-1.157864577|C,-1.4439702091,-0.7154499989,-0.2406313748|H,-1 .2795460531,-1.2640692424,-1.1601804235|H,-1.9541371519,-1.2812210098, 0.5288201355|C,0.4116417883,-1.4037145046,0.5049333181|H,0.0988099641, -1.0393871614,1.4784907238|H,0.3153869075,-2.4758975022,0.3967886866|C ,1.2722266281,-0.6836784427,-0.297994923|H,1.8598906859,-1.1905463924, -1.0629235201|C,1.2478761886,0.72720352,-0.2973023874|H,1.817476254,1. 2547776814,-1.0618915287|C,0.3631502762,1.4163847776,0.5065245017|H,0. 0636339642,1.040639217,1.4799439947|H,0.2300756358,2.4847382759,0.3994 217347||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=5.691e-00 9|RMSF=1.626e-005|Dipole=-0.2085055,-0.0035477,0.0601936|PG=C01 [X(C6H 10)]||@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 17:56:15 2018. 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4677849958,0.6661180138,-0.2393069683 H,0,-1.9972089212,1.2123968383,0.5312386077 H,0,-1.3227149616,1.2218349304,-1.157864577 C,0,-1.4439702091,-0.7154499989,-0.2406313748 H,0,-1.2795460531,-1.2640692424,-1.1601804235 H,0,-1.9541371519,-1.2812210098,0.5288201355 C,0,0.4116417883,-1.4037145046,0.5049333181 H,0,0.0988099641,-1.0393871614,1.4784907238 H,0,0.3153869075,-2.4758975022,0.3967886866 C,0,1.2722266281,-0.6836784427,-0.297994923 H,0,1.8598906859,-1.1905463924,-1.0629235201 C,0,1.2478761886,0.72720352,-0.2973023874 H,0,1.817476254,1.2547776814,-1.0618915287 C,0,0.3631502762,1.4163847776,0.5065245017 H,0,0.0636339642,1.040639217,1.4799439947 H,0,0.2300756358,2.4847382759,0.3994217347 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1146 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3327 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(4,7) 2.1149 calculate D2E/DX2 analytically ! ! R9 R(4,8) 2.3325 calculate D2E/DX2 analytically ! ! R10 R(6,8) 2.2749 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0855 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4111 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3798 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0856 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2088 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 89.6194 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 73.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.6486 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 90.0635 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 117.0427 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 109.8871 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 98.6224 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 120.6489 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 120.9063 calculate D2E/DX2 analytically ! ! A12 A(1,4,7) 109.8872 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 98.601 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 114.2106 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 90.072 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 117.0578 calculate D2E/DX2 analytically ! ! A17 A(6,4,7) 89.5896 calculate D2E/DX2 analytically ! ! A18 A(4,7,9) 102.0761 calculate D2E/DX2 analytically ! ! A19 A(4,7,10) 99.9199 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 113.3661 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 121.769 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 120.9629 calculate D2E/DX2 analytically ! ! A23 A(6,8,7) 81.3726 calculate D2E/DX2 analytically ! ! A24 A(7,10,11) 120.1414 calculate D2E/DX2 analytically ! ! A25 A(7,10,12) 120.7123 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 118.3424 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 118.3414 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 120.7142 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.1401 calculate D2E/DX2 analytically ! ! A30 A(1,14,12) 99.9328 calculate D2E/DX2 analytically ! ! A31 A(1,14,16) 102.0603 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 121.7636 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 120.9581 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.367 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.5418 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0035 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -101.9896 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) -75.8206 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.02 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -155.5254 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) 102.4886 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) 128.6575 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,5) -102.4376 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,6) 102.017 calculate D2E/DX2 analytically ! ! D11 D(14,1,4,7) 0.031 calculate D2E/DX2 analytically ! ! D12 D(14,1,4,8) 26.2 calculate D2E/DX2 analytically ! ! D13 D(15,1,4,5) -128.6161 calculate D2E/DX2 analytically ! ! D14 D(15,1,4,6) 75.8386 calculate D2E/DX2 analytically ! ! D15 D(15,1,4,7) -26.1474 calculate D2E/DX2 analytically ! ! D16 D(15,1,4,8) 0.0215 calculate D2E/DX2 analytically ! ! D17 D(2,1,14,12) 174.9823 calculate D2E/DX2 analytically ! ! D18 D(2,1,14,16) -60.1669 calculate D2E/DX2 analytically ! ! D19 D(3,1,14,12) -70.8087 calculate D2E/DX2 analytically ! ! D20 D(3,1,14,16) 54.042 calculate D2E/DX2 analytically ! ! D21 D(4,1,14,12) 52.0453 calculate D2E/DX2 analytically ! ! D22 D(4,1,14,16) 176.8961 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,9) -176.9525 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) -52.0958 calculate D2E/DX2 analytically ! ! D25 D(5,4,7,9) -54.0944 calculate D2E/DX2 analytically ! ! D26 D(5,4,7,10) 70.7624 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,9) 60.1163 calculate D2E/DX2 analytically ! ! D28 D(6,4,7,10) -175.027 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,4) 49.947 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,6) -79.3409 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,6) 122.7238 calculate D2E/DX2 analytically ! ! D32 D(4,7,10,11) -109.9453 calculate D2E/DX2 analytically ! ! D33 D(4,7,10,12) 59.6171 calculate D2E/DX2 analytically ! ! D34 D(8,7,10,11) 156.9888 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,12) -33.4488 calculate D2E/DX2 analytically ! ! D36 D(9,7,10,11) 0.7016 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,12) 170.264 calculate D2E/DX2 analytically ! ! D38 D(7,10,12,13) -169.7302 calculate D2E/DX2 analytically ! ! D39 D(7,10,12,14) 0.0133 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,13) 0.0161 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,14) 169.7596 calculate D2E/DX2 analytically ! ! D42 D(10,12,14,1) -59.6348 calculate D2E/DX2 analytically ! ! D43 D(10,12,14,15) 33.4705 calculate D2E/DX2 analytically ! ! D44 D(10,12,14,16) -170.2693 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,1) 109.9248 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,15) -156.9699 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,16) -0.7097 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 -1.467785 0.666118 -0.239307 2 1 0 -1.997209 1.212397 0.531239 3 1 0 -1.322715 1.221835 -1.157865 4 6 0 -1.443970 -0.715450 -0.240631 5 1 0 -1.279546 -1.264069 -1.160180 6 1 0 -1.954137 -1.281221 0.528820 7 6 0 0.411642 -1.403715 0.504933 8 1 0 0.098810 -1.039387 1.478491 9 1 0 0.315387 -2.475898 0.396789 10 6 0 1.272227 -0.683678 -0.297995 11 1 0 1.859891 -1.190546 -1.062924 12 6 0 1.247876 0.727204 -0.297302 13 1 0 1.817476 1.254778 -1.061892 14 6 0 0.363150 1.416385 0.506525 15 1 0 0.063634 1.040639 1.479944 16 1 0 0.230076 2.484738 0.399422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082798 0.000000 3 H 1.083335 1.818819 0.000000 4 C 1.381774 2.149058 2.146880 0.000000 5 H 2.146873 3.083638 2.486280 1.083323 0.000000 6 H 2.149113 2.493991 3.083649 1.082785 1.818816 7 C 2.893155 3.556303 3.558989 2.114916 2.377440 8 H 2.883365 3.218868 3.752896 2.332485 2.985454 9 H 3.668321 4.355421 4.332845 2.569206 2.537024 10 C 3.055005 3.869359 3.332278 2.716988 2.755315 11 H 3.898586 4.815881 3.994693 3.437641 3.141803 12 C 2.716967 3.384150 2.755570 3.054586 3.331304 13 H 3.437456 4.134209 3.141830 3.897858 3.993219 14 C 2.114590 2.369286 2.377011 2.892861 3.558257 15 H 2.332667 2.275218 2.985436 2.883938 3.753141 16 H 2.568674 2.568467 2.535986 3.667874 4.331844 6 7 8 9 10 6 H 0.000000 7 C 2.369068 0.000000 8 H 2.274852 1.085547 0.000000 9 H 2.568156 1.081913 1.811228 0.000000 10 C 3.383800 1.379765 2.158550 2.147165 0.000000 11 H 4.133845 2.145004 3.095649 2.483622 1.089670 12 C 3.868997 2.425630 2.755837 3.407514 1.411092 13 H 4.815259 3.391002 3.830215 4.278079 2.153705 14 C 3.556318 2.820517 2.654319 3.894122 2.425683 15 H 3.219794 2.654547 2.080324 3.688175 2.755909 16 H 4.355454 3.894119 3.687964 4.961370 3.407541 11 12 13 14 15 11 H 0.000000 12 C 2.153718 0.000000 13 H 2.445692 1.089668 0.000000 14 C 3.391090 1.379800 2.145020 0.000000 15 H 3.830261 2.158536 3.095601 1.085560 0.000000 16 H 4.278138 2.147154 2.483562 1.081924 1.811257 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 -1.457596 0.688815 -0.253803 2 1 0 -1.985944 1.243766 0.511265 3 1 0 -1.294831 1.241653 -1.171132 4 6 0 -1.455402 -0.692957 -0.254292 5 1 0 -1.290565 -1.244624 -1.171942 6 1 0 -1.981895 -1.250221 0.510355 7 6 0 0.381797 -1.409740 0.509772 8 1 0 0.065162 -1.039988 1.480050 9 1 0 0.269835 -2.480348 0.401153 10 6 0 1.261392 -0.703733 -0.284973 11 1 0 1.848531 -1.220187 -1.043869 12 6 0 1.259127 0.707357 -0.285133 13 1 0 1.844397 1.225502 -1.044317 14 6 0 0.377448 1.410774 0.509660 15 1 0 0.062542 1.040335 1.480253 16 1 0 0.262174 2.481016 0.400790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991860 3.8661191 2.4556132 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 144.0470576282 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_TS_Berny_try2_3.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) = 0.112860206065 A.U. after 2 cycles NFock= 1 Conv=0.12D-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 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=9.42D-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=2.45D-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=4.40D-08 Max=4.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=9.74D-09 Max=1.16D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.22D-09 Max=1.71D-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 -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280353 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862550 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856133 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280321 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856139 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862545 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268511 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850783 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865332 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153840 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862499 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153958 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862492 0.000000 0.000000 0.000000 14 C 0.000000 4.268403 0.000000 0.000000 15 H 0.000000 0.000000 0.850799 0.000000 16 H 0.000000 0.000000 0.000000 0.865342 Mulliken charges: 1 1 C -0.280353 2 H 0.137450 3 H 0.143867 4 C -0.280321 5 H 0.143861 6 H 0.137455 7 C -0.268511 8 H 0.149217 9 H 0.134668 10 C -0.153840 11 H 0.137501 12 C -0.153958 13 H 0.137508 14 C -0.268403 15 H 0.149201 16 H 0.134658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000964 4 C 0.000995 7 C 0.015374 10 C -0.016340 12 C -0.016450 14 C 0.015457 APT charges: 1 1 C -0.303833 2 H 0.150707 3 H 0.135735 4 C -0.303714 5 H 0.135696 6 H 0.150708 7 C -0.219895 8 H 0.122233 9 H 0.154947 10 C -0.194199 11 H 0.154270 12 C -0.194529 13 H 0.154286 14 C -0.219646 15 H 0.122218 16 H 0.154942 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017390 4 C -0.017310 7 C 0.057285 10 C -0.039929 12 C -0.040244 14 C 0.057513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0006 Z= 0.1478 Tot= 0.5517 N-N= 1.440470576282D+02 E-N=-2.461440409696D+02 KE=-2.102705034845D+01 Exact polarizability: 62.759 -0.009 67.157 -6.717 -0.012 33.557 Approx polarizability: 52.476 -0.013 60.151 -7.646 -0.012 24.971 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 --- -948.5160 -3.3426 -1.3385 -0.1281 -0.0061 2.1783 Low frequencies --- 5.2017 145.1113 200.5354 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5148064 4.9015218 3.6315559 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 -- -948.5160 145.1112 200.5354 Red. masses -- 6.8314 2.0456 4.7246 Frc consts -- 3.6212 0.0254 0.1119 IR Inten -- 15.7416 0.5781 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.14 0.12 -0.07 -0.04 0.16 0.01 0.21 0.09 2 1 -0.19 -0.05 -0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 3 1 -0.19 -0.05 -0.08 -0.20 0.21 0.30 -0.17 0.30 0.09 4 6 0.31 -0.14 0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 5 1 -0.19 0.05 -0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 6 1 -0.19 0.05 -0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 7 6 -0.33 0.09 -0.09 -0.07 0.05 0.05 0.24 -0.14 0.10 8 1 0.25 -0.07 0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 9 1 -0.10 0.06 -0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 10 6 0.03 0.11 -0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 11 1 0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 12 6 0.03 -0.11 -0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 13 1 0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 14 6 -0.33 -0.09 -0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 15 1 0.25 0.07 0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 16 1 -0.10 -0.06 -0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 4 5 6 A A A Frequencies -- 272.3469 355.0773 406.8765 Red. masses -- 2.6566 2.7483 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6348 1.2540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 2 1 -0.03 -0.01 0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 3 1 -0.20 0.00 0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 4 6 -0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 0.02 5 1 -0.20 0.00 0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 6 1 -0.03 0.01 0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 7 6 -0.03 -0.07 -0.16 -0.02 0.22 0.01 0.05 -0.01 0.06 8 1 -0.12 -0.22 -0.14 -0.02 0.47 -0.07 0.28 0.02 0.13 9 1 -0.03 -0.06 -0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 10 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 11 1 0.33 0.04 0.21 0.19 -0.10 0.10 -0.39 0.01 -0.36 12 6 0.14 0.00 0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 13 1 0.33 -0.04 0.21 0.19 0.11 0.10 0.39 0.01 0.36 14 6 -0.03 0.07 -0.16 -0.02 -0.22 0.01 -0.05 -0.01 -0.06 15 1 -0.13 0.22 -0.14 -0.02 -0.47 -0.07 -0.29 0.02 -0.13 16 1 -0.03 0.06 -0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 7 8 9 A A A Frequencies -- 467.5218 592.4240 662.0102 Red. masses -- 3.6317 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5602 3.2310 5.9884 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 0.08 -0.29 3 1 0.29 -0.05 0.11 0.04 -0.01 0.00 0.47 -0.07 0.08 4 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 0.47 0.08 0.08 6 1 -0.29 -0.06 -0.14 0.00 0.00 0.01 -0.41 -0.08 -0.29 7 6 0.09 0.02 0.08 0.03 0.09 -0.07 0.01 -0.01 -0.01 8 1 0.01 0.13 0.00 0.10 0.48 -0.17 -0.02 -0.02 -0.02 9 1 0.09 0.02 0.17 -0.14 0.08 0.30 0.02 -0.01 -0.02 10 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 -0.02 11 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 0.03 0.00 0.01 12 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 -0.02 13 1 0.25 0.07 0.22 -0.22 -0.05 0.08 0.03 0.00 0.01 14 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 0.01 0.01 -0.01 15 1 -0.01 0.13 0.00 -0.10 0.48 0.17 -0.02 0.02 -0.02 16 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 0.02 0.01 -0.02 10 11 12 A A A Frequencies -- 712.9424 796.7917 863.1634 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7832 0.0022 9.0555 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 2 1 0.04 -0.01 0.04 0.06 -0.02 0.04 0.21 0.42 -0.16 3 1 -0.01 0.02 0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 4 6 0.03 0.00 0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 5 1 -0.01 -0.02 0.02 -0.03 0.02 -0.03 -0.05 0.42 -0.26 6 1 0.04 0.01 0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 7 6 0.00 -0.04 -0.02 0.02 0.03 0.03 0.00 0.00 0.00 8 1 -0.29 0.16 -0.18 0.36 -0.14 0.20 0.02 0.01 0.01 9 1 0.32 -0.10 0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 10 6 -0.05 -0.01 -0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 11 1 0.28 -0.02 0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 12 6 -0.05 0.01 -0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 13 1 0.28 0.03 0.24 0.05 -0.01 0.06 0.03 0.00 0.03 14 6 -0.01 0.04 -0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 15 1 -0.29 -0.16 -0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 16 1 0.32 0.10 0.31 0.40 0.11 0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 898.0171 924.2153 927.0661 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6033 0.5706 0.5399 IR Inten -- 8.8720 26.7991 0.8784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 2 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 3 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 4 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 5 1 -0.24 -0.01 -0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 6 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 7 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 8 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 9 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 10 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 11 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 12 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 13 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 14 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 15 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.05 0.01 -0.02 16 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 16 17 18 A A A Frequencies -- 954.6889 973.5442 1035.6141 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4536 2.0745 0.7621 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 -0.01 0.00 0.00 0.04 0.00 0.02 2 1 0.21 0.02 0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 3 1 0.20 0.02 0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 4 6 0.02 0.03 0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 5 1 0.21 -0.02 0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 6 1 0.21 -0.02 0.10 0.00 0.02 0.01 0.28 -0.05 0.16 7 6 0.01 0.10 0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 8 1 -0.31 -0.23 0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 9 1 0.04 0.11 -0.42 0.17 -0.01 0.05 -0.19 0.07 -0.27 10 6 -0.04 0.02 -0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 11 1 0.10 -0.11 0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 12 6 -0.04 -0.02 -0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 13 1 0.10 0.11 0.17 0.48 0.03 0.42 0.03 -0.07 0.00 14 6 0.01 -0.10 0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 15 1 -0.31 0.23 0.01 0.20 0.00 0.07 0.39 0.02 0.12 16 1 0.04 -0.11 -0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 19 20 21 A A A Frequencies -- 1047.8382 1092.3002 1092.6826 Red. masses -- 1.4826 1.2142 1.3304 Frc consts -- 0.9591 0.8536 0.9359 IR Inten -- 10.1533 110.5933 2.9287 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 -0.09 -0.01 -0.02 2 1 -0.13 -0.02 -0.08 0.28 0.07 0.15 0.29 0.10 0.15 3 1 -0.20 -0.04 -0.05 0.33 0.08 0.10 0.38 0.02 0.08 4 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 0.08 -0.01 0.02 5 1 0.20 -0.04 0.05 0.39 -0.08 0.11 -0.31 0.00 -0.06 6 1 0.13 -0.02 0.08 0.33 -0.08 0.17 -0.23 0.08 -0.12 7 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 0.06 -0.03 0.03 8 1 0.15 0.31 -0.10 0.36 -0.06 0.12 -0.29 0.13 -0.14 9 1 -0.39 -0.05 0.28 0.28 -0.04 0.16 -0.30 0.03 -0.08 10 6 -0.01 0.06 0.07 0.00 0.01 0.03 -0.01 0.02 0.00 11 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 0.08 -0.04 12 6 0.01 0.06 -0.07 0.00 -0.02 0.02 0.01 0.01 0.01 13 1 0.04 0.20 0.06 0.00 -0.06 -0.01 0.00 0.07 0.04 14 6 0.01 -0.10 0.04 -0.05 -0.01 -0.04 -0.07 -0.04 -0.04 15 1 -0.15 0.31 0.10 0.30 0.04 0.10 0.35 0.14 0.16 16 1 0.39 -0.05 -0.28 0.22 0.04 0.14 0.34 0.03 0.11 22 23 24 A A A Frequencies -- 1132.4274 1176.4509 1247.8471 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3241 3.2342 0.8776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 2 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 3 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 6 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 7 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 8 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 9 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 10 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 11 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 12 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 13 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 14 6 0.01 0.00 0.00 0.04 -0.04 -0.02 0.05 0.00 -0.05 15 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 16 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 25 26 27 A A A Frequencies -- 1298.0775 1306.1315 1324.1648 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1913 0.3228 23.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 -0.07 0.00 2 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 0.07 0.39 -0.28 3 1 -0.02 0.01 0.00 -0.11 0.44 0.22 -0.15 0.41 0.26 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.07 0.00 5 1 -0.02 -0.01 0.00 -0.11 -0.44 0.22 0.15 0.41 -0.26 6 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 -0.07 0.39 0.29 7 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 -0.01 0.02 -0.01 9 1 0.16 0.01 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 10 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 11 1 -0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 -0.01 0.00 12 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 13 1 -0.19 0.29 0.16 0.00 -0.01 -0.01 0.00 -0.01 0.00 14 6 0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 15 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 0.01 0.02 0.01 16 1 0.16 -0.01 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 28 29 30 A A A Frequencies -- 1328.2329 1388.7028 1443.9622 Red. masses -- 1.1035 2.1699 3.9008 Frc consts -- 1.1470 2.4655 4.7920 IR Inten -- 9.6773 15.5369 1.3774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.26 -0.03 2 1 0.00 0.00 0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 3 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 0.30 -0.05 -0.12 4 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 5 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 0.30 0.06 -0.12 6 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 7 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 0.03 -0.08 0.06 8 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 9 1 0.26 0.00 -0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 10 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 0.05 0.21 -0.04 11 1 0.05 0.17 -0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.01 12 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 0.05 -0.21 -0.04 13 1 -0.06 0.17 0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 14 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 15 1 -0.15 0.44 0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 16 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 31 32 33 A A A Frequencies -- 1605.8563 1609.6575 2704.6877 Red. masses -- 8.9514 7.0475 1.0872 Frc consts -- 13.6005 10.7585 4.6859 IR Inten -- 1.6021 0.1674 0.7443 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.39 0.01 -0.01 -0.01 -0.01 0.02 0.00 -0.05 2 1 -0.11 -0.01 0.18 0.05 0.03 0.02 -0.24 0.27 0.33 3 1 0.08 0.00 -0.19 0.00 0.02 0.01 -0.06 -0.26 0.39 4 6 0.01 -0.39 0.00 0.01 -0.01 0.01 -0.02 0.00 0.05 5 1 0.08 0.00 -0.19 0.00 0.02 -0.02 0.06 -0.26 -0.39 6 1 -0.11 0.00 0.18 -0.06 0.03 -0.02 0.24 0.27 -0.33 7 6 0.12 0.14 -0.13 0.20 0.19 -0.20 0.00 -0.01 -0.01 8 1 0.11 -0.13 -0.01 0.09 -0.16 -0.09 -0.05 0.05 0.14 9 1 0.05 0.09 -0.05 -0.02 0.16 0.09 0.01 0.08 0.00 10 6 -0.14 -0.35 0.12 -0.25 -0.21 0.23 0.00 0.00 0.00 11 1 0.01 -0.03 0.07 0.08 0.37 0.00 0.02 -0.02 -0.03 12 6 -0.14 0.35 0.13 0.25 -0.21 -0.23 0.00 0.00 0.00 13 1 0.01 0.02 0.07 -0.08 0.37 0.00 -0.02 -0.02 0.03 14 6 0.12 -0.15 -0.13 -0.20 0.18 0.20 0.00 -0.01 0.01 15 1 0.11 0.14 -0.02 -0.09 -0.16 0.09 0.05 0.05 -0.14 16 1 0.05 -0.10 -0.04 0.02 0.16 -0.09 -0.01 0.09 0.00 34 35 36 A A A Frequencies -- 2708.7050 2711.7485 2735.8133 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4391 10.0220 86.9647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 2 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 3 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 5 1 0.00 -0.02 -0.02 0.02 -0.07 -0.10 -0.06 0.27 0.39 6 1 0.03 0.04 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 7 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 8 1 -0.18 0.16 0.52 0.17 -0.16 -0.49 -0.01 0.01 0.03 9 1 0.05 0.35 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 10 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 12 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 14 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 15 1 -0.18 -0.16 0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 16 1 0.05 -0.36 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 37 38 39 A A A Frequencies -- 2752.0809 2758.4292 2762.5907 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.8942 90.7183 28.1287 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.02 0.00 2 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 -0.11 0.12 0.16 3 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 0.04 0.13 -0.21 4 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 5 1 -0.01 0.02 0.04 -0.07 0.21 0.36 -0.04 0.13 0.21 6 1 0.01 0.01 -0.02 0.19 0.20 -0.28 0.11 0.12 -0.16 7 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 0.03 -0.02 8 1 -0.04 0.03 0.11 -0.02 0.03 0.07 -0.10 0.13 0.32 9 1 0.02 0.16 0.01 -0.03 -0.28 -0.03 -0.06 -0.50 -0.05 10 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 11 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 -0.01 0.01 0.02 12 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 13 1 0.37 0.32 -0.47 0.16 0.14 -0.20 0.02 0.01 -0.02 14 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.03 0.02 15 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 0.10 0.13 -0.32 16 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 0.06 -0.50 0.05 40 41 42 A A A Frequencies -- 2763.7510 2771.6694 2774.1303 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.1219 24.7784 140.9756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 2 1 -0.07 0.07 0.11 0.13 -0.13 -0.18 -0.21 0.22 0.31 3 1 0.03 0.10 -0.16 -0.04 -0.12 0.20 0.07 0.22 -0.37 4 6 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 5 1 0.03 -0.10 -0.17 -0.04 0.11 0.20 -0.07 0.22 0.37 6 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 7 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 8 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 9 1 0.01 0.10 0.01 0.06 0.51 0.05 0.03 0.26 0.03 10 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.34 -0.29 -0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 12 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.33 0.29 -0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 14 6 -0.01 0.00 0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 15 1 0.07 0.07 -0.20 0.09 0.12 -0.29 -0.06 -0.07 0.18 16 1 0.01 -0.09 0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24436 466.80952 734.94523 X 0.99964 -0.00066 -0.02686 Y 0.00066 1.00000 -0.00005 Z 0.02686 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): 4.39919 3.86612 2.45561 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.1 (Joules/Mol) 81.09372 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.78 288.53 391.85 510.88 585.40 (Kelvin) 672.66 852.36 952.48 1025.76 1146.40 1241.90 1292.04 1329.74 1333.84 1373.58 1400.71 1490.02 1507.60 1571.57 1572.12 1629.31 1692.65 1795.37 1867.64 1879.23 1905.18 1911.03 1998.03 2077.54 2310.47 2315.94 3891.44 3897.22 3901.60 3936.22 3959.63 3968.76 3974.75 3976.42 3987.81 3991.35 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 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.933 Vibration 1 0.617 1.908 2.735 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 0.128979D-45 -45.889482 -105.664438 Total V=0 0.356910D+14 13.552558 31.205919 Vib (Bot) 0.328591D-58 -58.483345 -134.662877 Vib (Bot) 1 0.139928D+01 0.145903 0.335955 Vib (Bot) 2 0.994111D+00 -0.002565 -0.005906 Vib (Bot) 3 0.708763D+00 -0.149499 -0.344234 Vib (Bot) 4 0.517883D+00 -0.285768 -0.658005 Vib (Bot) 5 0.435844D+00 -0.360669 -0.830471 Vib (Bot) 6 0.361536D+00 -0.441848 -1.017394 Vib (Bot) 7 0.254011D+00 -0.595148 -1.370379 Vib (V=0) 0.909277D+01 0.958696 2.207479 Vib (V=0) 1 0.198593D+01 0.297963 0.686085 Vib (V=0) 2 0.161277D+01 0.207572 0.477953 Vib (V=0) 3 0.136738D+01 0.135889 0.312895 Vib (V=0) 4 0.121986D+01 0.086311 0.198739 Vib (V=0) 5 0.116329D+01 0.065690 0.151256 Vib (V=0) 6 0.111702D+01 0.048059 0.110660 Vib (V=0) 7 0.106082D+01 0.025643 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128065 11.807806 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001875 -0.000046367 -0.000010746 2 1 -0.000001510 0.000001227 -0.000003681 3 1 -0.000009547 -0.000000399 -0.000000396 4 6 -0.000005731 0.000037375 -0.000006047 5 1 -0.000007088 -0.000003415 0.000000419 6 1 -0.000013994 0.000002153 -0.000005802 7 6 0.000023601 0.000013539 -0.000008392 8 1 0.000017207 -0.000003500 0.000013741 9 1 -0.000000713 0.000001884 -0.000005978 10 6 -0.000021109 -0.000035877 0.000014295 11 1 0.000000336 -0.000001238 0.000000659 12 6 -0.000026355 0.000046354 0.000021262 13 1 0.000003232 0.000001942 0.000003289 14 6 0.000039458 -0.000013070 -0.000013995 15 1 0.000003756 0.000000850 0.000002143 16 1 0.000000334 -0.000001460 -0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046367 RMS 0.000016262 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041983 RMS 0.000007295 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 --- -0.09070 0.00167 0.00612 0.00756 0.01017 Eigenvalues --- 0.01227 0.01520 0.01645 0.01868 0.02038 Eigenvalues --- 0.02118 0.02496 0.02570 0.02884 0.03173 Eigenvalues --- 0.03907 0.04339 0.04542 0.04730 0.05584 Eigenvalues --- 0.06034 0.06111 0.06927 0.08345 0.09931 Eigenvalues --- 0.10827 0.10936 0.12413 0.21566 0.22361 Eigenvalues --- 0.24866 0.26004 0.26487 0.26990 0.27080 Eigenvalues --- 0.27204 0.27700 0.27824 0.39976 0.54352 Eigenvalues --- 0.55789 0.63920 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 A23 1 0.57066 0.51309 -0.21236 -0.19375 0.17082 D35 R15 R3 D34 R9 1 0.16620 0.15521 -0.15261 0.14902 0.13919 Angle between quadratic step and forces= 75.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028535 RMS(Int)= 0.00000006 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 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R2 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R3 2.61117 -0.00004 0.00000 -0.00003 -0.00003 2.61114 R4 3.99600 0.00002 0.00000 0.00027 0.00027 3.99626 R5 4.40810 0.00001 0.00000 0.00028 0.00028 4.40839 R6 2.04718 0.00000 0.00000 0.00001 0.00001 2.04720 R7 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R8 3.99661 0.00001 0.00000 -0.00035 -0.00035 3.99626 R9 4.40776 0.00001 0.00000 0.00063 0.00063 4.40839 R10 4.29885 0.00001 0.00000 0.00102 0.00102 4.29987 R11 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R12 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R13 2.60738 -0.00003 0.00000 0.00000 0.00000 2.60738 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.66658 0.00002 0.00000 0.00003 0.00003 2.66661 R16 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R17 2.60744 -0.00004 0.00000 -0.00006 -0.00006 2.60738 R18 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R19 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 A1 1.99332 0.00000 0.00000 -0.00007 -0.00007 1.99325 A2 2.11010 0.00000 0.00000 0.00003 0.00003 2.11013 A3 1.56415 0.00000 0.00000 -0.00015 -0.00015 1.56401 A4 1.28231 0.00000 0.00000 0.00004 0.00004 1.28235 A5 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A6 1.57190 0.00000 0.00000 0.00018 0.00018 1.57209 A7 2.04278 0.00000 0.00000 0.00018 0.00018 2.04296 A8 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A9 1.72129 0.00000 0.00000 -0.00016 -0.00016 1.72113 A10 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A11 2.11021 0.00000 0.00000 -0.00008 -0.00008 2.11013 A12 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A13 1.72091 0.00000 0.00000 0.00022 0.00022 1.72113 A14 1.99335 0.00000 0.00000 -0.00010 -0.00010 1.99325 A15 1.57205 0.00000 0.00000 0.00003 0.00003 1.57209 A16 2.04304 0.00000 0.00000 -0.00008 -0.00008 2.04297 A17 1.56363 0.00000 0.00000 0.00037 0.00037 1.56401 A18 1.78156 0.00000 0.00000 -0.00022 -0.00022 1.78134 A19 1.74393 0.00000 0.00000 0.00008 0.00008 1.74401 A20 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A21 2.12527 0.00000 0.00000 -0.00006 -0.00006 2.12521 A22 2.11120 0.00000 0.00000 -0.00007 -0.00007 2.11113 A23 1.42022 0.00000 0.00000 -0.00028 -0.00028 1.41994 A24 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A25 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A26 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A27 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A28 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A29 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A30 1.74416 0.00000 0.00000 -0.00015 -0.00015 1.74401 A31 1.78129 0.00000 0.00000 0.00006 0.00006 1.78134 A32 2.12517 0.00000 0.00000 0.00003 0.00003 2.12521 A33 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A34 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 D1 2.71472 0.00000 0.00000 -0.00043 -0.00043 2.71429 D2 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D3 -1.78005 0.00000 0.00000 -0.00037 -0.00037 -1.78043 D4 -1.32332 0.00000 0.00000 -0.00033 -0.00033 -1.32365 D5 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D6 -2.71443 0.00001 0.00000 0.00014 0.00014 -2.71429 D7 1.78876 0.00000 0.00000 -0.00029 -0.00029 1.78847 D8 2.24550 0.00000 0.00000 -0.00025 -0.00025 2.24525 D9 -1.78787 0.00000 0.00000 -0.00059 -0.00059 -1.78847 D10 1.78053 0.00000 0.00000 -0.00011 -0.00011 1.78043 D11 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D12 0.45728 0.00000 0.00000 -0.00050 -0.00050 0.45678 D13 -2.24477 0.00000 0.00000 -0.00047 -0.00047 -2.24525 D14 1.32363 0.00000 0.00000 0.00002 0.00002 1.32365 D15 -0.45636 0.00000 0.00000 -0.00042 -0.00042 -0.45678 D16 0.00038 0.00000 0.00000 -0.00037 -0.00037 0.00000 D17 3.05402 0.00000 0.00000 0.00043 0.00043 3.05444 D18 -1.05011 0.00000 0.00000 0.00040 0.00040 -1.04971 D19 -1.23585 0.00000 0.00000 0.00035 0.00035 -1.23549 D20 0.94321 0.00000 0.00000 0.00033 0.00033 0.94354 D21 0.90836 0.00000 0.00000 0.00046 0.00046 0.90882 D22 3.08742 0.00000 0.00000 0.00043 0.00043 3.08785 D23 -3.08840 0.00000 0.00000 0.00055 0.00055 -3.08785 D24 -0.90924 0.00000 0.00000 0.00042 0.00042 -0.90882 D25 -0.94413 0.00000 0.00000 0.00059 0.00059 -0.94354 D26 1.23504 0.00000 0.00000 0.00045 0.00045 1.23549 D27 1.04923 0.00000 0.00000 0.00048 0.00048 1.04971 D28 -3.05480 0.00000 0.00000 0.00035 0.00035 -3.05445 D29 0.87174 0.00000 0.00000 -0.00061 -0.00061 0.87113 D30 -1.38476 0.00000 0.00000 -0.00017 -0.00017 -1.38493 D31 2.14193 0.00000 0.00000 0.00020 0.00020 2.14214 D32 -1.91891 0.00000 0.00000 0.00019 0.00019 -1.91871 D33 1.04052 0.00000 0.00000 0.00017 0.00017 1.04069 D34 2.73997 0.00000 0.00000 -0.00044 -0.00044 2.73953 D35 -0.58379 0.00000 0.00000 -0.00046 -0.00046 -0.58425 D36 0.01224 0.00000 0.00000 -0.00005 -0.00005 0.01219 D37 2.97167 0.00000 0.00000 -0.00007 -0.00007 2.97159 D38 -2.96235 0.00000 0.00000 -0.00026 -0.00026 -2.96261 D39 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D40 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D41 2.96286 0.00000 0.00000 -0.00025 -0.00025 2.96261 D42 -1.04082 0.00000 0.00000 0.00013 0.00013 -1.04069 D43 0.58417 0.00000 0.00000 0.00008 0.00008 0.58425 D44 -2.97176 0.00000 0.00000 0.00016 0.00016 -2.97159 D45 1.91855 0.00000 0.00000 0.00017 0.00017 1.91871 D46 -2.73964 0.00000 0.00000 0.00011 0.00011 -2.73953 D47 -0.01239 0.00000 0.00000 0.00020 0.00020 -0.01219 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000922 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-2.638120D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1146 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3327 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,7) 2.1149 -DE/DX = 0.0 ! ! R9 R(4,8) 2.3325 -DE/DX = 0.0 ! ! R10 R(6,8) 2.2749 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0855 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2088 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9 -DE/DX = 0.0 ! ! A3 A(2,1,14) 89.6194 -DE/DX = 0.0 ! ! A4 A(2,1,15) 73.4712 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.6486 -DE/DX = 0.0 ! ! A6 A(3,1,14) 90.0635 -DE/DX = 0.0 ! ! A7 A(3,1,15) 117.0427 -DE/DX = 0.0 ! ! A8 A(4,1,14) 109.8871 -DE/DX = 0.0 ! ! A9 A(4,1,15) 98.6224 -DE/DX = 0.0 ! ! A10 A(1,4,5) 120.6489 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.9063 -DE/DX = 0.0 ! ! A12 A(1,4,7) 109.8872 -DE/DX = 0.0 ! ! A13 A(1,4,8) 98.601 -DE/DX = 0.0 ! ! A14 A(5,4,6) 114.2106 -DE/DX = 0.0 ! ! A15 A(5,4,7) 90.072 -DE/DX = 0.0 ! ! A16 A(5,4,8) 117.0578 -DE/DX = 0.0 ! ! A17 A(6,4,7) 89.5896 -DE/DX = 0.0 ! ! A18 A(4,7,9) 102.0761 -DE/DX = 0.0 ! ! A19 A(4,7,10) 99.9199 -DE/DX = 0.0 ! ! A20 A(8,7,9) 113.3661 -DE/DX = 0.0 ! ! A21 A(8,7,10) 121.769 -DE/DX = 0.0 ! ! A22 A(9,7,10) 120.9629 -DE/DX = 0.0 ! ! A23 A(6,8,7) 81.3726 -DE/DX = 0.0 ! ! A24 A(7,10,11) 120.1414 -DE/DX = 0.0 ! ! A25 A(7,10,12) 120.7123 -DE/DX = 0.0 ! ! A26 A(11,10,12) 118.3424 -DE/DX = 0.0 ! ! A27 A(10,12,13) 118.3414 -DE/DX = 0.0 ! ! A28 A(10,12,14) 120.7142 -DE/DX = 0.0 ! ! A29 A(13,12,14) 120.1401 -DE/DX = 0.0 ! ! A30 A(1,14,12) 99.9328 -DE/DX = 0.0 ! ! A31 A(1,14,16) 102.0603 -DE/DX = 0.0 ! ! A32 A(12,14,15) 121.7636 -DE/DX = 0.0 ! ! A33 A(12,14,16) 120.9581 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.367 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.5418 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0035 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -101.9896 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) -75.8206 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.02 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -155.5254 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 102.4886 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) 128.6575 -DE/DX = 0.0 ! ! D9 D(14,1,4,5) -102.4376 -DE/DX = 0.0 ! ! D10 D(14,1,4,6) 102.017 -DE/DX = 0.0 ! ! D11 D(14,1,4,7) 0.031 -DE/DX = 0.0 ! ! D12 D(14,1,4,8) 26.2 -DE/DX = 0.0 ! ! D13 D(15,1,4,5) -128.6161 -DE/DX = 0.0 ! ! D14 D(15,1,4,6) 75.8386 -DE/DX = 0.0 ! ! D15 D(15,1,4,7) -26.1474 -DE/DX = 0.0 ! ! D16 D(15,1,4,8) 0.0215 -DE/DX = 0.0 ! ! D17 D(2,1,14,12) 174.9823 -DE/DX = 0.0 ! ! D18 D(2,1,14,16) -60.1669 -DE/DX = 0.0 ! ! D19 D(3,1,14,12) -70.8087 -DE/DX = 0.0 ! ! D20 D(3,1,14,16) 54.042 -DE/DX = 0.0 ! ! D21 D(4,1,14,12) 52.0453 -DE/DX = 0.0 ! ! D22 D(4,1,14,16) 176.8961 -DE/DX = 0.0 ! ! D23 D(1,4,7,9) -176.9525 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) -52.0958 -DE/DX = 0.0 ! ! D25 D(5,4,7,9) -54.0944 -DE/DX = 0.0 ! ! D26 D(5,4,7,10) 70.7624 -DE/DX = 0.0 ! ! D27 D(6,4,7,9) 60.1163 -DE/DX = 0.0 ! ! D28 D(6,4,7,10) -175.027 -DE/DX = 0.0 ! ! D29 D(7,6,8,4) 49.947 -DE/DX = 0.0 ! ! D30 D(9,7,8,6) -79.3409 -DE/DX = 0.0 ! ! D31 D(10,7,8,6) 122.7238 -DE/DX = 0.0 ! ! D32 D(4,7,10,11) -109.9453 -DE/DX = 0.0 ! ! D33 D(4,7,10,12) 59.6171 -DE/DX = 0.0 ! ! D34 D(8,7,10,11) 156.9888 -DE/DX = 0.0 ! ! D35 D(8,7,10,12) -33.4488 -DE/DX = 0.0 ! ! D36 D(9,7,10,11) 0.7016 -DE/DX = 0.0 ! ! D37 D(9,7,10,12) 170.264 -DE/DX = 0.0 ! ! D38 D(7,10,12,13) -169.7302 -DE/DX = 0.0 ! ! D39 D(7,10,12,14) 0.0133 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) 0.0161 -DE/DX = 0.0 ! ! D41 D(11,10,12,14) 169.7596 -DE/DX = 0.0 ! ! D42 D(10,12,14,1) -59.6348 -DE/DX = 0.0 ! ! D43 D(10,12,14,15) 33.4705 -DE/DX = 0.0 ! ! D44 D(10,12,14,16) -170.2693 -DE/DX = 0.0 ! ! D45 D(13,12,14,1) 109.9248 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) -156.9699 -DE/DX = 0.0 ! ! D47 D(13,12,14,16) -0.7097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C6H10|KK3015|19-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.4677849958,0.6661180138,-0.2393069683|H,-1.9 972089212,1.2123968383,0.5312386077|H,-1.3227149616,1.2218349304,-1.15 7864577|C,-1.4439702091,-0.7154499989,-0.2406313748|H,-1.2795460531,-1 .2640692424,-1.1601804235|H,-1.9541371519,-1.2812210098,0.5288201355|C ,0.4116417883,-1.4037145046,0.5049333181|H,0.0988099641,-1.0393871614, 1.4784907238|H,0.3153869075,-2.4758975022,0.3967886866|C,1.2722266281, -0.6836784427,-0.297994923|H,1.8598906859,-1.1905463924,-1.0629235201| C,1.2478761886,0.72720352,-0.2973023874|H,1.817476254,1.2547776814,-1. 0618915287|C,0.3631502762,1.4163847776,0.5065245017|H,0.0636339642,1.0 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EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 17:56:18 2018.