Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4656. 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_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=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; 1/10=4,11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=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. 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 local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search 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 RFO step: Lambda=-3.31066678D-02 EMin=-1.98079357D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.03249966 RMS(Int)= 0.00062559 Iteration 2 RMS(Cart)= 0.00061913 RMS(Int)= 0.00028502 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00028502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04583 -0.00001 0.00000 -0.00188 -0.00188 2.04396 R2 2.04666 0.00002 0.00000 -0.00107 -0.00107 2.04559 R3 2.56531 -0.00101 0.00000 -0.02709 -0.02702 2.53829 R4 4.14544 0.01632 0.00000 0.20162 0.20160 4.34704 R5 4.37466 0.00340 0.00000 0.04451 0.04427 4.41893 R6 2.04645 0.00001 0.00000 -0.00065 -0.00065 2.04580 R7 2.04555 -0.00113 0.00000 -0.00190 -0.00203 2.04352 R8 4.15740 0.01433 0.00000 0.18223 0.18220 4.33960 R9 4.37677 0.00373 0.00000 0.05442 0.05422 4.43099 R10 4.15392 0.00182 0.00000 0.01122 0.01135 4.16527 R11 2.05025 -0.00003 0.00000 -0.00033 0.00007 2.05031 R12 2.04456 -0.00001 0.00000 -0.00080 -0.00080 2.04375 R13 2.56571 0.00067 0.00000 -0.02214 -0.02219 2.54353 R14 2.06008 0.00000 0.00000 0.00104 0.00104 2.06112 R15 2.71881 0.00101 0.00000 0.03075 0.03068 2.74949 R16 2.06001 0.00000 0.00000 0.00111 0.00111 2.06112 R17 2.56611 0.00041 0.00000 -0.02302 -0.02305 2.54306 R18 2.05052 -0.00078 0.00000 -0.00240 -0.00181 2.04871 R19 2.04476 -0.00001 0.00000 -0.00129 -0.00129 2.04346 A1 1.99278 -0.00002 0.00000 -0.00678 -0.00711 1.98567 A2 2.13018 0.00071 0.00000 0.01308 0.01284 2.14302 A3 1.50648 0.00024 0.00000 -0.01803 -0.01815 1.48833 A4 1.22587 0.00035 0.00000 -0.01490 -0.01469 1.21118 A5 2.12641 -0.00063 0.00000 0.00443 0.00408 2.13049 A6 1.50756 0.00096 0.00000 -0.01654 -0.01610 1.49147 A7 1.97816 -0.00015 0.00000 -0.02848 -0.02894 1.94922 A8 1.91807 -0.00135 0.00000 -0.00629 -0.00631 1.91176 A9 1.72461 -0.00007 0.00000 0.00608 0.00647 1.73108 A10 2.12687 -0.00066 0.00000 0.00415 0.00383 2.13069 A11 2.13082 0.00085 0.00000 0.01301 0.01288 2.14370 A12 1.91778 -0.00056 0.00000 -0.00427 -0.00411 1.91367 A13 1.72547 0.00052 0.00000 0.00698 0.00720 1.73267 A14 1.99283 -0.00003 0.00000 -0.00646 -0.00694 1.98590 A15 1.50512 0.00071 0.00000 -0.01547 -0.01521 1.48991 A16 1.97495 -0.00019 0.00000 -0.02706 -0.02726 1.94769 A17 1.50495 -0.00072 0.00000 -0.02175 -0.02196 1.48299 A18 1.78977 -0.00015 0.00000 -0.00010 0.00002 1.78978 A19 1.71967 0.00312 0.00000 0.00401 0.00389 1.72356 A20 1.97684 -0.00028 0.00000 -0.00111 -0.00158 1.97526 A21 2.14620 0.00086 0.00000 0.00746 0.00675 2.15295 A22 2.12707 -0.00023 0.00000 0.00699 0.00676 2.13383 A23 1.50562 0.00498 0.00000 0.05890 0.05930 1.56492 A24 2.11011 -0.00012 0.00000 0.00218 0.00219 2.11230 A25 2.11832 0.00023 0.00000 0.01252 0.01241 2.13073 A26 2.04192 -0.00003 0.00000 -0.01242 -0.01243 2.02949 A27 2.04199 0.00012 0.00000 -0.01237 -0.01238 2.02961 A28 2.11815 -0.00006 0.00000 0.01258 0.01247 2.13062 A29 2.11009 0.00001 0.00000 0.00229 0.00228 2.11237 A30 1.72195 0.00313 0.00000 0.00090 0.00076 1.72272 A31 1.78718 -0.00030 0.00000 0.00135 0.00145 1.78863 A32 2.14555 0.00091 0.00000 0.00849 0.00763 2.15318 A33 2.12661 -0.00005 0.00000 0.00908 0.00868 2.13530 A34 1.97682 -0.00020 0.00000 0.00017 -0.00094 1.97588 D1 2.85136 0.00023 0.00000 0.04276 0.04280 2.89416 D2 -0.00252 -0.00046 0.00000 -0.00231 -0.00234 -0.00486 D3 -1.71797 0.00045 0.00000 0.02221 0.02255 -1.69542 D4 -1.26000 0.00003 0.00000 0.01537 0.01513 -1.24486 D5 0.00239 -0.00006 0.00000 -0.00152 -0.00152 0.00086 D6 -2.85150 -0.00076 0.00000 -0.04659 -0.04666 -2.89816 D7 1.71624 0.00015 0.00000 -0.02206 -0.02177 1.69447 D8 2.17421 -0.00026 0.00000 -0.02891 -0.02919 2.14502 D9 -1.71454 -0.00006 0.00000 0.02162 0.02122 -1.69332 D10 1.71476 -0.00076 0.00000 -0.02345 -0.02392 1.69084 D11 -0.00068 0.00015 0.00000 0.00107 0.00097 0.00029 D12 0.45728 -0.00027 0.00000 -0.00577 -0.00644 0.45084 D13 -2.17268 0.00058 0.00000 0.02836 0.02882 -2.14386 D14 1.25662 -0.00011 0.00000 -0.01671 -0.01631 1.24031 D15 -0.45882 0.00079 0.00000 0.00781 0.00857 -0.45025 D16 -0.00086 0.00038 0.00000 0.00096 0.00116 0.00030 D17 3.05373 -0.00085 0.00000 -0.00861 -0.00846 3.04527 D18 -1.03999 0.00018 0.00000 0.00200 0.00172 -1.03827 D19 -1.23037 -0.00098 0.00000 -0.01200 -0.01178 -1.24215 D20 0.95910 0.00004 0.00000 -0.00139 -0.00160 0.95750 D21 0.90986 -0.00150 0.00000 -0.01466 -0.01442 0.89544 D22 3.09933 -0.00047 0.00000 -0.00405 -0.00424 3.09508 D23 -3.09824 0.00050 0.00000 0.00336 0.00346 -3.09478 D24 -0.90826 0.00139 0.00000 0.01240 0.01227 -0.89598 D25 -0.95851 -0.00002 0.00000 0.00117 0.00121 -0.95730 D26 1.23147 0.00087 0.00000 0.01021 0.01002 1.24149 D27 1.04103 -0.00004 0.00000 -0.00152 -0.00146 1.03958 D28 -3.05217 0.00085 0.00000 0.00752 0.00735 -3.04481 D29 0.91774 0.00129 0.00000 0.02289 0.02244 0.94017 D30 -1.34949 0.00113 0.00000 0.01589 0.01596 -1.33353 D31 2.06146 -0.00023 0.00000 -0.03818 -0.03795 2.02351 D32 -1.91369 -0.00167 0.00000 -0.01371 -0.01380 -1.92749 D33 1.05125 -0.00108 0.00000 0.00063 0.00058 1.05184 D34 2.86630 0.00179 0.00000 0.04923 0.04921 2.91551 D35 -0.45194 0.00238 0.00000 0.06358 0.06360 -0.38835 D36 0.01672 0.00030 0.00000 -0.00819 -0.00825 0.00847 D37 2.98166 0.00089 0.00000 0.00615 0.00614 2.98780 D38 -2.97092 -0.00056 0.00000 -0.01630 -0.01625 -2.98717 D39 -0.00016 -0.00010 0.00000 0.00022 0.00014 -0.00001 D40 0.00063 -0.00001 0.00000 -0.00119 -0.00122 -0.00060 D41 2.97139 0.00046 0.00000 0.01532 0.01517 2.98656 D42 -1.05446 0.00147 0.00000 0.00405 0.00402 -1.05044 D43 0.45533 -0.00312 0.00000 -0.07719 -0.07721 0.37812 D44 -2.98312 -0.00038 0.00000 -0.00185 -0.00182 -2.98493 D45 1.90967 0.00197 0.00000 0.01985 0.01983 1.92951 D46 -2.86372 -0.00263 0.00000 -0.06139 -0.06140 -2.92512 D47 -0.01898 0.00011 0.00000 0.01395 0.01400 -0.00499 Item Value Threshold Converged? Maximum Force 0.016324 0.000450 NO RMS Force 0.002468 0.000300 NO Maximum Displacement 0.116046 0.001800 NO RMS Displacement 0.032883 0.001200 NO Predicted change in Energy=-8.693123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568247 0.645329 -0.259849 2 1 0 -2.008625 1.222837 0.541677 3 1 0 -1.356701 1.224384 -1.149628 4 6 0 -1.544272 -0.697663 -0.260562 5 1 0 -1.311442 -1.268085 -1.150734 6 1 0 -1.959558 -1.291786 0.541903 7 6 0 0.487185 -1.433985 0.516962 8 1 0 0.043530 -1.048167 1.428824 9 1 0 0.399770 -2.507795 0.422365 10 6 0 1.288639 -0.705273 -0.281977 11 1 0 1.879354 -1.177948 -1.067630 12 6 0 1.265181 0.749505 -0.280505 13 1 0 1.840757 1.242696 -1.064787 14 6 0 0.440764 1.450128 0.519773 15 1 0 0.002761 1.045745 1.425295 16 1 0 0.315709 2.520206 0.426939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081615 0.000000 3 H 1.082481 1.812601 0.000000 4 C 1.343206 2.132494 2.126003 0.000000 5 H 2.126212 3.091118 2.492880 1.082589 0.000000 6 H 2.132685 2.515102 3.091250 1.081385 1.812632 7 C 3.025191 3.645323 3.639281 2.296417 2.458412 8 H 2.883985 3.186821 3.711273 2.344779 2.922059 9 H 3.778981 4.442096 4.414240 2.742675 2.634344 10 C 3.160128 3.907424 3.387361 2.833002 2.798556 11 H 3.982813 4.844587 4.031126 3.550105 3.193150 12 C 2.835418 3.408494 2.802704 3.160335 3.386289 13 H 3.553319 4.171194 3.198635 3.983740 4.030852 14 C 2.300355 2.460009 2.463481 3.026928 3.639986 15 H 2.338399 2.204046 2.917239 2.876612 3.703629 16 H 2.745202 2.664369 2.638498 3.779797 4.414501 6 7 8 9 10 6 H 0.000000 7 C 2.450999 0.000000 8 H 2.204164 1.084978 0.000000 9 H 2.656953 1.081507 1.808419 0.000000 10 C 3.401993 1.345976 2.143528 2.129618 0.000000 11 H 4.164228 2.124763 3.101511 2.485507 1.090696 12 C 3.904121 2.451297 2.765115 3.442813 1.454967 13 H 4.842256 3.390974 3.833559 4.284186 2.170762 14 C 3.644190 2.884487 2.688056 3.959333 2.451009 15 H 3.177283 2.684920 2.094311 3.713641 2.763027 16 H 4.440871 3.958931 3.716334 5.028706 3.442799 11 12 13 14 15 11 H 0.000000 12 C 2.170679 0.000000 13 H 2.420954 1.090698 0.000000 14 C 3.390600 1.345727 2.124579 0.000000 15 H 3.831590 2.142713 3.101213 1.084132 0.000000 16 H 4.284281 2.130107 2.486573 1.081353 1.807952 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 -1.560428 0.674787 -0.240515 2 1 0 -1.978588 1.261208 0.566421 3 1 0 -1.350165 1.249026 -1.133714 4 6 0 -1.562120 -0.668418 -0.240196 5 1 0 -1.352539 -1.243854 -1.132915 6 1 0 -1.977559 -1.253893 0.568521 7 6 0 0.465444 -1.442846 0.509988 8 1 0 0.041870 -1.047935 1.427489 9 1 0 0.356238 -2.514860 0.417695 10 6 0 1.269563 -0.730184 -0.300665 11 1 0 1.840239 -1.214653 -1.093909 12 6 0 1.273918 0.724777 -0.300346 13 1 0 1.847925 1.206289 -1.092989 14 6 0 0.474160 1.441628 0.510513 15 1 0 0.041057 1.046370 1.422399 16 1 0 0.368296 2.513831 0.418327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3014201 3.5806163 2.3076709 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6728959905 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.000405 -0.007161 0.009616 Ang= 1.37 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) = 0.100842838004 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0048 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 -0.021248287 -0.004603007 -0.008560238 2 1 0.001540086 0.000299851 0.000891185 3 1 0.002116635 0.000736226 0.000651479 4 6 -0.020913669 0.003832178 -0.008463322 5 1 0.002021488 -0.000608878 0.000612770 6 1 0.001190633 -0.000250937 0.000878899 7 6 0.018616016 -0.008881966 0.010466531 8 1 -0.000795137 0.000089774 -0.000971841 9 1 -0.000187605 -0.000079276 0.000019061 10 6 0.000158034 0.003525522 -0.002317035 11 1 0.000029729 0.000318163 -0.000237760 12 6 0.000473624 -0.003490476 -0.002358948 13 1 0.000120531 -0.000316973 -0.000183023 14 6 0.017480035 0.009399861 0.009849058 15 1 -0.000617901 -0.000102204 -0.000366150 16 1 0.000015787 0.000132145 0.000089334 ------------------------------------------------------------------- Cartesian Forces: Max 0.021248287 RMS 0.006692075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016303504 RMS 0.002589969 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.08D-03 DEPred=-8.69D-03 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 5.0454D-01 1.0330D+00 Trust test= 9.30D-01 RLast= 3.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01204 0.00171 0.00620 0.00864 0.00978 Eigenvalues --- 0.01135 0.01314 0.01478 0.01634 0.01653 Eigenvalues --- 0.01887 0.02106 0.02341 0.02649 0.03057 Eigenvalues --- 0.03247 0.03531 0.04112 0.04484 0.05441 Eigenvalues --- 0.05500 0.05871 0.06626 0.08105 0.08722 Eigenvalues --- 0.10771 0.10962 0.12133 0.21736 0.22608 Eigenvalues --- 0.24962 0.26069 0.26425 0.27072 0.27227 Eigenvalues --- 0.27325 0.27689 0.27890 0.37018 0.60092 Eigenvalues --- 0.61552 0.64655 RFO step: Lambda=-2.71771950D-02 EMin=-1.20390815D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.03240723 RMS(Int)= 0.01485716 Iteration 2 RMS(Cart)= 0.02339855 RMS(Int)= 0.00092592 Iteration 3 RMS(Cart)= 0.00015649 RMS(Int)= 0.00091476 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00091476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04396 0.00019 0.00000 -0.00161 -0.00161 2.04235 R2 2.04559 0.00027 0.00000 -0.00127 -0.00127 2.04432 R3 2.53829 0.00286 0.00000 -0.01904 -0.01897 2.51933 R4 4.34704 0.01630 0.00000 0.32514 0.32500 4.67204 R5 4.41893 0.00364 0.00000 0.08413 0.08383 4.50277 R6 2.04580 0.00025 0.00000 -0.00139 -0.00139 2.04440 R7 2.04352 -0.00058 0.00000 -0.00002 -0.00043 2.04309 R8 4.33960 0.01458 0.00000 0.30980 0.30965 4.64924 R9 4.43099 0.00397 0.00000 0.09749 0.09745 4.52844 R10 4.16527 0.00168 0.00000 0.01396 0.01399 4.17925 R11 2.05031 0.00006 0.00000 -0.00092 -0.00004 2.05027 R12 2.04375 0.00009 0.00000 -0.00280 -0.00280 2.04095 R13 2.54353 0.00339 0.00000 -0.01462 -0.01467 2.52885 R14 2.06112 0.00005 0.00000 0.00245 0.00245 2.06357 R15 2.74949 -0.00080 0.00000 0.02314 0.02306 2.77255 R16 2.06112 0.00005 0.00000 0.00247 0.00247 2.06359 R17 2.54306 0.00333 0.00000 -0.01417 -0.01420 2.52886 R18 2.04871 -0.00040 0.00000 -0.00067 0.00033 2.04905 R19 2.04346 0.00012 0.00000 -0.00296 -0.00296 2.04050 A1 1.98567 -0.00021 0.00000 -0.00741 -0.00976 1.97591 A2 2.14302 0.00080 0.00000 0.01460 0.01310 2.15612 A3 1.48833 -0.00028 0.00000 -0.04310 -0.04292 1.44541 A4 1.21118 -0.00005 0.00000 -0.03510 -0.03511 1.17607 A5 2.13049 -0.00028 0.00000 0.01600 0.01412 2.14460 A6 1.49147 0.00027 0.00000 -0.04906 -0.04788 1.44359 A7 1.94922 -0.00092 0.00000 -0.07028 -0.07114 1.87808 A8 1.91176 -0.00132 0.00000 -0.01026 -0.01032 1.90144 A9 1.73108 -0.00007 0.00000 0.00599 0.00754 1.73862 A10 2.13069 -0.00029 0.00000 0.01595 0.01412 2.14481 A11 2.14370 0.00089 0.00000 0.01378 0.01287 2.15657 A12 1.91367 -0.00068 0.00000 -0.00991 -0.00944 1.90423 A13 1.73267 0.00038 0.00000 0.00437 0.00543 1.73810 A14 1.98590 -0.00023 0.00000 -0.00743 -0.01023 1.97567 A15 1.48991 0.00010 0.00000 -0.04601 -0.04514 1.44477 A16 1.94769 -0.00090 0.00000 -0.06658 -0.06692 1.88077 A17 1.48299 -0.00107 0.00000 -0.04491 -0.04524 1.43775 A18 1.78978 -0.00007 0.00000 0.00706 0.00733 1.79711 A19 1.72356 0.00217 0.00000 -0.01875 -0.01882 1.70474 A20 1.97526 -0.00031 0.00000 0.00339 0.00193 1.97719 A21 2.15295 0.00072 0.00000 0.00412 0.00070 2.15365 A22 2.13383 0.00006 0.00000 0.01423 0.01345 2.14728 A23 1.56492 0.00506 0.00000 0.09789 0.09937 1.66428 A24 2.11230 0.00004 0.00000 0.00179 0.00179 2.11409 A25 2.13073 0.00065 0.00000 0.02367 0.02298 2.15371 A26 2.02949 -0.00056 0.00000 -0.01994 -0.01999 2.00950 A27 2.02961 -0.00043 0.00000 -0.02005 -0.02013 2.00948 A28 2.13062 0.00040 0.00000 0.02436 0.02366 2.15428 A29 2.11237 0.00016 0.00000 0.00163 0.00154 2.11391 A30 1.72272 0.00213 0.00000 -0.02139 -0.02127 1.70145 A31 1.78863 -0.00010 0.00000 0.01447 0.01458 1.80321 A32 2.15318 0.00071 0.00000 0.00421 0.00128 2.15446 A33 2.13530 0.00020 0.00000 0.01383 0.01288 2.14818 A34 1.97588 -0.00028 0.00000 0.00429 0.00149 1.97737 D1 2.89416 0.00151 0.00000 0.11442 0.11454 3.00870 D2 -0.00486 -0.00039 0.00000 -0.00099 -0.00105 -0.00591 D3 -1.69542 0.00104 0.00000 0.05679 0.05735 -1.63806 D4 -1.24486 0.00046 0.00000 0.03957 0.03910 -1.20576 D5 0.00086 -0.00009 0.00000 -0.00261 -0.00263 -0.00177 D6 -2.89816 -0.00199 0.00000 -0.11802 -0.11822 -3.01638 D7 1.69447 -0.00055 0.00000 -0.06024 -0.05982 1.63465 D8 2.14502 -0.00113 0.00000 -0.07746 -0.07807 2.06695 D9 -1.69332 0.00059 0.00000 0.05906 0.05857 -1.63475 D10 1.69084 -0.00131 0.00000 -0.05635 -0.05702 1.63383 D11 0.00029 0.00012 0.00000 0.00143 0.00138 0.00167 D12 0.45084 -0.00046 0.00000 -0.01578 -0.01687 0.43397 D13 -2.14386 0.00136 0.00000 0.07569 0.07657 -2.06729 D14 1.24031 -0.00054 0.00000 -0.03972 -0.03902 1.20129 D15 -0.45025 0.00090 0.00000 0.01806 0.01938 -0.43087 D16 0.00030 0.00032 0.00000 0.00085 0.00113 0.00143 D17 3.04527 -0.00087 0.00000 -0.01511 -0.01497 3.03030 D18 -1.03827 0.00013 0.00000 -0.00331 -0.00427 -1.04253 D19 -1.24215 -0.00108 0.00000 -0.01102 -0.01024 -1.25238 D20 0.95750 -0.00008 0.00000 0.00079 0.00046 0.95796 D21 0.89544 -0.00145 0.00000 -0.01341 -0.01288 0.88256 D22 3.09508 -0.00045 0.00000 -0.00161 -0.00218 3.09291 D23 -3.09478 0.00041 0.00000 -0.00103 -0.00063 -3.09541 D24 -0.89598 0.00130 0.00000 0.00962 0.00918 -0.88681 D25 -0.95730 0.00005 0.00000 -0.00236 -0.00236 -0.95967 D26 1.24149 0.00094 0.00000 0.00829 0.00744 1.24893 D27 1.03958 -0.00006 0.00000 0.00206 0.00230 1.04188 D28 -3.04481 0.00083 0.00000 0.01271 0.01210 -3.03271 D29 0.94017 0.00137 0.00000 0.04094 0.03885 0.97902 D30 -1.33353 0.00121 0.00000 0.02121 0.02151 -1.31203 D31 2.02351 -0.00113 0.00000 -0.08980 -0.08881 1.93470 D32 -1.92749 -0.00152 0.00000 -0.02057 -0.02050 -1.94799 D33 1.05184 -0.00055 0.00000 0.01928 0.01973 1.07157 D34 2.91551 0.00253 0.00000 0.09967 0.09944 3.01494 D35 -0.38835 0.00350 0.00000 0.13952 0.13967 -0.24868 D36 0.00847 0.00001 0.00000 -0.01974 -0.01989 -0.01142 D37 2.98780 0.00099 0.00000 0.02011 0.02035 3.00815 D38 -2.98717 -0.00104 0.00000 -0.04380 -0.04378 -3.03095 D39 -0.00001 -0.00008 0.00000 -0.00091 -0.00109 -0.00110 D40 -0.00060 -0.00006 0.00000 -0.00405 -0.00411 -0.00471 D41 2.98656 0.00089 0.00000 0.03883 0.03858 3.02514 D42 -1.05044 0.00090 0.00000 -0.01365 -0.01425 -1.06468 D43 0.37812 -0.00423 0.00000 -0.15185 -0.15197 0.22616 D44 -2.98493 -0.00062 0.00000 -0.02162 -0.02188 -3.00681 D45 1.92951 0.00185 0.00000 0.02949 0.02921 1.95872 D46 -2.92512 -0.00329 0.00000 -0.10870 -0.10851 -3.03363 D47 -0.00499 0.00033 0.00000 0.02153 0.02158 0.01659 Item Value Threshold Converged? Maximum Force 0.016304 0.000450 NO RMS Force 0.002590 0.000300 NO Maximum Displacement 0.187691 0.001800 NO RMS Displacement 0.049105 0.001200 NO Predicted change in Energy=-1.573283D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.667569 0.636708 -0.279675 2 1 0 -2.050669 1.225680 0.541545 3 1 0 -1.415787 1.229781 -1.148685 4 6 0 -1.641588 -0.696208 -0.280921 5 1 0 -1.368475 -1.277636 -1.151412 6 1 0 -1.996577 -1.301718 0.541415 7 6 0 0.551192 -1.459606 0.532641 8 1 0 0.028725 -1.064346 1.397471 9 1 0 0.481326 -2.533865 0.445805 10 6 0 1.311865 -0.710505 -0.274225 11 1 0 1.914269 -1.164326 -1.063910 12 6 0 1.290629 0.756512 -0.271718 13 1 0 1.883329 1.230313 -1.057019 14 6 0 0.508023 1.481149 0.536516 15 1 0 -0.019972 1.065347 1.387431 16 1 0 0.406085 2.552849 0.452808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080766 0.000000 3 H 1.081808 1.805538 0.000000 4 C 1.333170 2.130129 2.124484 0.000000 5 H 2.124640 3.098077 2.507865 1.081852 0.000000 6 H 2.130712 2.527977 3.098749 1.081156 1.805756 7 C 3.158685 3.739054 3.732113 2.460274 2.560131 8 H 2.929814 3.209471 3.719212 2.396345 2.914526 9 H 3.898282 4.533689 4.506270 2.900324 2.747904 10 C 3.269868 3.964962 3.459693 2.953496 2.876685 11 H 4.085133 4.900035 4.102220 3.671012 3.285864 12 C 2.960633 3.470704 2.884050 3.272366 3.461567 13 H 3.683138 4.246383 3.300389 4.091315 4.107669 14 C 2.472336 2.571419 2.569851 3.167004 3.739149 15 H 2.382761 2.205666 2.899522 2.918239 3.708606 16 H 2.916876 2.793724 2.763061 3.909948 4.516104 6 7 8 9 10 6 H 0.000000 7 C 2.552672 0.000000 8 H 2.211566 1.084958 0.000000 9 H 2.768994 1.080024 1.808314 0.000000 10 C 3.458409 1.338211 2.136871 2.129056 0.000000 11 H 4.229736 2.119940 3.102204 2.491627 1.091992 12 C 3.962729 2.470818 2.773827 3.463580 1.467172 13 H 4.901005 3.396657 3.837908 4.288721 2.169357 14 C 3.743982 2.941075 2.729563 4.016127 2.471196 15 H 3.197767 2.726221 2.130273 3.753969 2.772821 16 H 4.542942 4.015872 3.757510 5.087275 3.463884 11 12 13 14 15 11 H 0.000000 12 C 2.169357 0.000000 13 H 2.394849 1.092007 0.000000 14 C 3.396679 1.338213 2.119844 0.000000 15 H 3.836900 2.136780 3.102435 1.084310 0.000000 16 H 4.288641 2.129362 2.492173 1.079786 1.807680 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 -1.657566 0.681968 -0.226628 2 1 0 -1.995977 1.282329 0.605898 3 1 0 -1.419377 1.266770 -1.105024 4 6 0 -1.668420 -0.651157 -0.225838 5 1 0 -1.441366 -1.240998 -1.103869 6 1 0 -2.011657 -1.245596 0.609463 7 6 0 0.528999 -1.473861 0.514064 8 1 0 0.047503 -1.063230 1.395357 9 1 0 0.426599 -2.545885 0.432019 10 6 0 1.282017 -0.747080 -0.319940 11 1 0 1.844326 -1.218365 -1.128733 12 6 0 1.301352 0.719965 -0.319926 13 1 0 1.879704 1.176221 -1.126039 14 6 0 0.567120 1.466966 0.512964 15 1 0 0.057255 1.066981 1.382318 16 1 0 0.491980 2.540969 0.430435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2097883 3.2974855 2.1654591 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 141.1012510670 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.000341 -0.010364 0.004215 Ang= 1.28 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) = 0.883431667916E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0042 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 -0.016044598 -0.002052608 -0.006422488 2 1 0.000651914 -0.000041471 0.000828390 3 1 0.001540742 0.000261393 0.000190628 4 6 -0.015864233 0.001348957 -0.006162644 5 1 0.001529690 -0.000165665 0.000143762 6 1 0.000299728 0.000226273 0.000591841 7 6 0.012560898 -0.005718939 0.008551769 8 1 0.000243600 -0.000593565 -0.000702918 9 1 0.000616750 -0.000259888 0.000301038 10 6 0.000469899 0.004887560 -0.002903405 11 1 0.000110187 -0.000034907 0.000120216 12 6 0.001027314 -0.004584660 -0.002468255 13 1 0.000232016 0.000050164 0.000224494 14 6 0.010991534 0.005633456 0.007217985 15 1 0.000773385 0.000673387 0.000043328 16 1 0.000861173 0.000370511 0.000446259 ------------------------------------------------------------------- Cartesian Forces: Max 0.016044598 RMS 0.004859512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012193825 RMS 0.002007344 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.25D-02 DEPred=-1.57D-02 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 6.26D-01 DXNew= 8.4853D-01 1.8766D+00 Trust test= 7.94D-01 RLast= 6.26D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00617 0.00779 0.00881 0.01029 Eigenvalues --- 0.01182 0.01349 0.01514 0.01640 0.01883 Eigenvalues --- 0.02098 0.02186 0.02362 0.02644 0.03080 Eigenvalues --- 0.03341 0.03599 0.04112 0.04480 0.05447 Eigenvalues --- 0.05532 0.05858 0.06576 0.08042 0.08724 Eigenvalues --- 0.10805 0.10940 0.12110 0.21591 0.22491 Eigenvalues --- 0.24921 0.26069 0.26425 0.27058 0.27220 Eigenvalues --- 0.27320 0.27687 0.27889 0.37389 0.60066 Eigenvalues --- 0.61560 0.65024 RFO step: Lambda=-1.42506774D-03 EMin= 1.71111645D-03 Quartic linear search produced a step of 1.12285. Iteration 1 RMS(Cart)= 0.03983689 RMS(Int)= 0.02543312 Iteration 2 RMS(Cart)= 0.04047622 RMS(Int)= 0.00163208 Iteration 3 RMS(Cart)= 0.00040912 RMS(Int)= 0.00158685 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00158685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04235 0.00038 -0.00180 -0.00007 -0.00188 2.04047 R2 2.04432 0.00035 -0.00143 0.00035 -0.00108 2.04324 R3 2.51933 0.00283 -0.02130 -0.00333 -0.02414 2.49519 R4 4.67204 0.01219 0.36492 0.04502 0.40896 5.08100 R5 4.50277 0.00330 0.09413 0.07731 0.17194 4.67471 R6 2.04440 0.00036 -0.00156 0.00064 -0.00092 2.04348 R7 2.04309 -0.00043 -0.00049 -0.00210 -0.00352 2.03957 R8 4.64924 0.01110 0.34769 0.04944 0.39628 5.04553 R9 4.52844 0.00310 0.10942 0.06543 0.17530 4.70373 R10 4.17925 0.00169 0.01571 0.11028 0.12639 4.30564 R11 2.05027 0.00000 -0.00004 -0.00272 -0.00116 2.04912 R12 2.04095 0.00019 -0.00315 0.00170 -0.00145 2.03950 R13 2.52885 0.00343 -0.01648 -0.00215 -0.01886 2.50999 R14 2.06357 -0.00001 0.00275 -0.00061 0.00214 2.06570 R15 2.77255 -0.00252 0.02590 -0.00269 0.02272 2.79528 R16 2.06359 -0.00001 0.00278 -0.00067 0.00211 2.06570 R17 2.52886 0.00307 -0.01594 -0.00343 -0.01969 2.50916 R18 2.04905 -0.00046 0.00038 -0.00514 -0.00319 2.04586 R19 2.04050 0.00025 -0.00332 0.00212 -0.00121 2.03929 A1 1.97591 0.00019 -0.01096 0.00797 -0.00644 1.96947 A2 2.15612 0.00028 0.01471 -0.00217 0.01001 2.16614 A3 1.44541 0.00006 -0.04820 0.02770 -0.02046 1.42495 A4 1.17607 0.00028 -0.03942 0.03070 -0.00884 1.16723 A5 2.14460 -0.00037 0.01585 -0.01066 0.00212 2.14673 A6 1.44359 0.00046 -0.05376 0.02150 -0.03082 1.41277 A7 1.87808 -0.00064 -0.07988 0.01512 -0.06644 1.81165 A8 1.90144 -0.00124 -0.01159 -0.00669 -0.01779 1.88364 A9 1.73862 -0.00024 0.00847 -0.00220 0.00876 1.74738 A10 2.14481 -0.00040 0.01585 -0.01064 0.00217 2.14698 A11 2.15657 0.00043 0.01445 -0.00212 0.01101 2.16757 A12 1.90423 -0.00068 -0.01060 -0.00501 -0.01410 1.89013 A13 1.73810 0.00015 0.00610 -0.00031 0.00772 1.74582 A14 1.97567 0.00010 -0.01149 0.00877 -0.00757 1.96810 A15 1.44477 0.00031 -0.05068 0.01802 -0.03168 1.41309 A16 1.88077 -0.00056 -0.07514 0.01213 -0.06378 1.81698 A17 1.43775 -0.00067 -0.05080 0.02351 -0.02841 1.40934 A18 1.79711 0.00026 0.00823 0.01616 0.02523 1.82234 A19 1.70474 0.00185 -0.02113 0.01312 -0.00796 1.69679 A20 1.97719 -0.00027 0.00217 -0.00264 -0.00206 1.97513 A21 2.15365 0.00064 0.00078 0.00789 0.00266 2.15631 A22 2.14728 -0.00026 0.01510 -0.00940 0.00415 2.15143 A23 1.66428 0.00401 0.11157 -0.00475 0.11031 1.77459 A24 2.11409 -0.00018 0.00201 -0.00651 -0.00479 2.10931 A25 2.15371 0.00032 0.02581 -0.00337 0.02080 2.17451 A26 2.00950 -0.00003 -0.02244 0.01110 -0.01167 1.99783 A27 2.00948 0.00008 -0.02260 0.01174 -0.01115 1.99833 A28 2.15428 0.00011 0.02657 -0.00531 0.01949 2.17377 A29 2.11391 -0.00010 0.00173 -0.00565 -0.00422 2.10969 A30 1.70145 0.00195 -0.02388 0.01703 -0.00637 1.69508 A31 1.80321 0.00033 0.01637 0.01330 0.03004 1.83326 A32 2.15446 0.00064 0.00144 0.00668 0.00359 2.15805 A33 2.14818 -0.00025 0.01446 -0.00750 0.00523 2.15340 A34 1.97737 -0.00028 0.00167 -0.00331 -0.00564 1.97173 D1 3.00870 0.00102 0.12862 -0.04322 0.08525 3.09395 D2 -0.00591 -0.00036 -0.00117 -0.00276 -0.00421 -0.01011 D3 -1.63806 0.00079 0.06440 -0.02815 0.03720 -1.60087 D4 -1.20576 0.00020 0.04391 -0.03339 0.00982 -1.19595 D5 -0.00177 -0.00005 -0.00295 0.00460 0.00159 -0.00018 D6 -3.01638 -0.00143 -0.13274 0.04506 -0.08787 -3.10424 D7 1.63465 -0.00028 -0.06717 0.01967 -0.04647 1.58819 D8 2.06695 -0.00087 -0.08766 0.01443 -0.07385 1.99311 D9 -1.63475 0.00035 0.06576 -0.01373 0.05093 -1.58382 D10 1.63383 -0.00103 -0.06402 0.02673 -0.03852 1.59530 D11 0.00167 0.00012 0.00155 0.00134 0.00288 0.00455 D12 0.43397 -0.00047 -0.01894 -0.00390 -0.02450 0.40947 D13 -2.06729 0.00118 0.08598 -0.00759 0.07958 -1.98771 D14 1.20129 -0.00020 -0.04381 0.03287 -0.00987 1.19141 D15 -0.43087 0.00095 0.02176 0.00748 0.03153 -0.39934 D16 0.00143 0.00036 0.00127 0.00224 0.00415 0.00558 D17 3.03030 -0.00068 -0.01681 0.00459 -0.01194 3.01837 D18 -1.04253 -0.00007 -0.00479 0.00768 0.00168 -1.04086 D19 -1.25238 -0.00058 -0.01150 0.00304 -0.00739 -1.25978 D20 0.95796 0.00002 0.00052 0.00613 0.00622 0.96418 D21 0.88256 -0.00091 -0.01446 -0.00170 -0.01521 0.86735 D22 3.09291 -0.00030 -0.00245 0.00139 -0.00160 3.09131 D23 -3.09541 0.00029 -0.00070 -0.00066 -0.00110 -3.09651 D24 -0.88681 0.00082 0.01031 -0.00028 0.00892 -0.87789 D25 -0.95967 -0.00008 -0.00265 -0.00635 -0.00925 -0.96892 D26 1.24893 0.00045 0.00836 -0.00596 0.00077 1.24970 D27 1.04188 0.00010 0.00258 -0.00575 -0.00340 1.03848 D28 -3.03271 0.00062 0.01359 -0.00537 0.00662 -3.02609 D29 0.97902 0.00073 0.04362 -0.01219 0.02645 1.00547 D30 -1.31203 0.00057 0.02415 -0.03266 -0.00738 -1.31941 D31 1.93470 -0.00061 -0.09972 0.01099 -0.08643 1.84827 D32 -1.94799 -0.00135 -0.02302 -0.01440 -0.03787 -1.98586 D33 1.07157 -0.00031 0.02216 -0.00102 0.02117 1.09274 D34 3.01494 0.00156 0.11165 -0.03530 0.07611 3.09106 D35 -0.24868 0.00260 0.15683 -0.02192 0.13515 -0.11353 D36 -0.01142 0.00025 -0.02233 0.01201 -0.01043 -0.02185 D37 3.00815 0.00130 0.02285 0.02539 0.04860 3.05675 D38 -3.03095 -0.00104 -0.04916 -0.01145 -0.06064 -3.09159 D39 -0.00110 -0.00012 -0.00122 -0.00384 -0.00550 -0.00660 D40 -0.00471 -0.00006 -0.00462 0.00013 -0.00470 -0.00941 D41 3.02514 0.00086 0.04332 0.00774 0.05045 3.07559 D42 -1.06468 0.00055 -0.01600 0.00417 -0.01199 -1.07668 D43 0.22616 -0.00272 -0.17064 0.03705 -0.13416 0.09200 D44 -3.00681 -0.00124 -0.02457 -0.02235 -0.04722 -3.05403 D45 1.95872 0.00153 0.03280 0.01328 0.04619 2.00490 D46 -3.03363 -0.00174 -0.12184 0.04616 -0.07598 -3.10961 D47 0.01659 -0.00026 0.02423 -0.01324 0.01096 0.02755 Item Value Threshold Converged? Maximum Force 0.012194 0.000450 NO RMS Force 0.002007 0.000300 NO Maximum Displacement 0.255677 0.001800 NO RMS Displacement 0.071718 0.001200 NO Predicted change in Energy=-9.866054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802867 0.626736 -0.299437 2 1 0 -2.141331 1.223291 0.534513 3 1 0 -1.526611 1.223529 -1.157686 4 6 0 -1.773647 -0.693334 -0.302015 5 1 0 -1.471491 -1.274269 -1.162576 6 1 0 -2.076406 -1.308355 0.531628 7 6 0 0.632363 -1.480147 0.547000 8 1 0 0.033803 -1.090111 1.362723 9 1 0 0.603429 -2.556686 0.476100 10 6 0 1.354027 -0.715635 -0.264737 11 1 0 1.978850 -1.159197 -1.044331 12 6 0 1.336776 0.763457 -0.261094 13 1 0 1.958184 1.225877 -1.032415 14 6 0 0.592050 1.505808 0.549663 15 1 0 -0.017009 1.097709 1.346264 16 1 0 0.534686 2.581457 0.484468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079773 0.000000 3 H 1.081236 1.800394 0.000000 4 C 1.320396 2.123305 2.113661 0.000000 5 H 2.113915 3.092992 2.498411 1.081364 0.000000 6 H 2.123692 2.532480 3.092975 1.079293 1.799281 7 C 3.329528 3.873256 3.857070 2.669978 2.718683 8 H 3.013917 3.281611 3.760357 2.489108 2.945667 9 H 4.065205 4.671760 4.636416 3.118979 2.938562 10 C 3.430618 4.076244 3.585497 3.127976 3.016909 11 H 4.248035 5.014468 4.240104 3.853478 3.454284 12 C 3.142853 3.597453 3.035544 3.434916 3.584879 13 H 3.878367 4.388769 3.487046 4.259509 4.246215 14 C 2.688748 2.747985 2.735589 3.340375 3.862485 15 H 2.473749 2.277598 2.926516 3.001739 3.746475 16 H 3.146362 3.001364 2.964723 4.083040 4.648023 6 7 8 9 10 6 H 0.000000 7 C 2.714254 0.000000 8 H 2.278448 1.084346 0.000000 9 H 2.956844 1.079258 1.805938 0.000000 10 C 3.571188 1.328230 2.128815 2.121723 0.000000 11 H 4.353274 2.109116 3.095463 2.481223 1.093123 12 C 4.070703 2.486559 2.787515 3.479167 1.479196 13 H 5.014626 3.402194 3.847562 4.291708 2.173431 14 C 3.878208 2.986229 2.776960 4.063176 2.485692 15 H 3.270151 2.775941 2.188472 3.807457 2.786266 16 H 4.685153 4.063260 3.808231 5.138609 3.479000 11 12 13 14 15 11 H 0.000000 12 C 2.173088 0.000000 13 H 2.385193 1.093122 0.000000 14 C 3.400923 1.327791 2.108946 0.000000 15 H 3.846039 2.127924 3.094500 1.082623 0.000000 16 H 4.291308 2.122342 2.482917 1.079148 1.802378 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 -1.796852 0.675887 -0.204966 2 1 0 -2.072245 1.282694 0.644653 3 1 0 -1.551964 1.263661 -1.078822 4 6 0 -1.804250 -0.644488 -0.205389 5 1 0 -1.566132 -1.234709 -1.079624 6 1 0 -2.077449 -1.249781 0.645409 7 6 0 0.622276 -1.496532 0.512090 8 1 0 0.080579 -1.088983 1.358421 9 1 0 0.559788 -2.571948 0.445958 10 6 0 1.318916 -0.753381 -0.340327 11 1 0 1.887341 -1.215115 -1.151877 12 6 0 1.342707 0.725624 -0.339954 13 1 0 1.933174 1.169630 -1.145635 14 6 0 0.664568 1.489396 0.508463 15 1 0 0.089318 1.099381 1.338552 16 1 0 0.633396 2.566133 0.443463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1447810 2.9412651 1.9897133 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 139.1255411433 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.000071 -0.011216 0.000053 Ang= 1.29 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) = 0.790963623302E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0038 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 -0.008623293 0.011010132 -0.003378593 2 1 -0.000246010 0.000307437 0.001083733 3 1 0.000891772 0.001020141 -0.000502048 4 6 -0.007374479 -0.011295356 -0.003456656 5 1 0.000901423 -0.000895633 -0.000575610 6 1 -0.000868055 -0.000357670 0.001162872 7 6 0.000099851 -0.006812703 0.009796331 8 1 0.000858223 -0.000699347 0.000041777 9 1 0.000703508 -0.000778722 0.000615278 10 6 0.005741880 0.013357029 -0.007521643 11 1 0.000315250 0.000431762 -0.000164941 12 6 0.006743288 -0.013379353 -0.007380542 13 1 0.000466183 -0.000437098 -0.000049390 14 6 -0.001712930 0.007271002 0.008458225 15 1 0.000997985 0.000336358 0.001197831 16 1 0.001105402 0.000922020 0.000673376 ------------------------------------------------------------------- Cartesian Forces: Max 0.013379353 RMS 0.005069627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014127216 RMS 0.002557659 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.25D-03 DEPred=-9.87D-03 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 7.34D-01 DXNew= 1.4270D+00 2.2013D+00 Trust test= 9.37D-01 RLast= 7.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00597 0.00810 0.00922 0.01056 Eigenvalues --- 0.01162 0.01353 0.01515 0.01630 0.01877 Eigenvalues --- 0.02090 0.02173 0.02451 0.02640 0.03040 Eigenvalues --- 0.03443 0.03555 0.04129 0.04460 0.05409 Eigenvalues --- 0.05487 0.05829 0.06427 0.07881 0.08580 Eigenvalues --- 0.10681 0.10868 0.12059 0.21305 0.22237 Eigenvalues --- 0.24868 0.26069 0.26419 0.27033 0.27211 Eigenvalues --- 0.27292 0.27683 0.27891 0.38156 0.60018 Eigenvalues --- 0.61512 0.66917 RFO step: Lambda=-5.17101402D-03 EMin= 1.70772146D-03 Quartic linear search produced a step of 0.88608. Iteration 1 RMS(Cart)= 0.05496765 RMS(Int)= 0.02777438 Iteration 2 RMS(Cart)= 0.04047268 RMS(Int)= 0.00182379 Iteration 3 RMS(Cart)= 0.00038441 RMS(Int)= 0.00179292 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00179292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04047 0.00108 -0.00166 0.00428 0.00261 2.04309 R2 2.04324 0.00119 -0.00096 0.00141 0.00045 2.04369 R3 2.49519 0.01413 -0.02139 0.06166 0.04101 2.53620 R4 5.08100 0.00587 0.36237 0.03386 0.39525 5.47625 R5 4.67471 0.00228 0.15236 0.09180 0.24542 4.92013 R6 2.04348 0.00119 -0.00082 -0.00024 -0.00106 2.04242 R7 2.03957 0.00092 -0.00312 0.00868 0.00466 2.04423 R8 5.04553 0.00553 0.35114 0.08006 0.43000 5.47553 R9 4.70373 0.00169 0.15533 0.07359 0.23066 4.93439 R10 4.30564 0.00145 0.11199 0.06842 0.18032 4.48596 R11 2.04912 0.00015 -0.00102 -0.00680 -0.00698 2.04214 R12 2.03950 0.00072 -0.00128 -0.00128 -0.00256 2.03694 R13 2.50999 0.01198 -0.01671 0.05304 0.03607 2.54606 R14 2.06570 0.00012 0.00189 0.00069 0.00258 2.06829 R15 2.79528 -0.00707 0.02013 -0.06273 -0.04333 2.75194 R16 2.06570 0.00011 0.00187 0.00041 0.00227 2.06797 R17 2.50916 0.01222 -0.01745 0.05747 0.03944 2.54860 R18 2.04586 0.00041 -0.00282 -0.00024 -0.00309 2.04277 R19 2.03929 0.00082 -0.00107 0.00009 -0.00098 2.03831 A1 1.96947 0.00002 -0.00570 0.01258 0.00219 1.97166 A2 2.16614 -0.00005 0.00887 -0.02423 -0.01837 2.14776 A3 1.42495 0.00047 -0.01813 -0.01051 -0.02875 1.39620 A4 1.16723 0.00048 -0.00783 -0.00716 -0.01623 1.15100 A5 2.14673 0.00005 0.00188 0.01490 0.01183 2.15856 A6 1.41277 0.00041 -0.02731 -0.04890 -0.07611 1.33667 A7 1.81165 -0.00007 -0.05887 -0.04823 -0.10740 1.70424 A8 1.88364 -0.00131 -0.01577 -0.01037 -0.02509 1.85855 A9 1.74738 -0.00081 0.00776 -0.02027 -0.01082 1.73656 A10 2.14698 0.00007 0.00192 0.01568 0.01279 2.15977 A11 2.16757 -0.00003 0.00975 -0.02599 -0.01777 2.14981 A12 1.89013 -0.00084 -0.01249 -0.01223 -0.02328 1.86685 A13 1.74582 -0.00035 0.00684 -0.01877 -0.00998 1.73584 A14 1.96810 -0.00002 -0.00671 0.01269 -0.00048 1.96762 A15 1.41309 0.00031 -0.02808 -0.04794 -0.07575 1.33734 A16 1.81698 -0.00018 -0.05652 -0.05293 -0.10970 1.70729 A17 1.40934 -0.00003 -0.02517 -0.00403 -0.03033 1.37901 A18 1.82234 0.00016 0.02235 0.02885 0.05188 1.87422 A19 1.69679 0.00134 -0.00705 -0.04640 -0.05303 1.64375 A20 1.97513 -0.00044 -0.00182 0.01145 0.01000 1.98514 A21 2.15631 0.00065 0.00236 -0.01279 -0.01705 2.13925 A22 2.15143 -0.00021 0.00367 0.00192 0.00523 2.15667 A23 1.77459 0.00227 0.09774 0.00513 0.10677 1.88136 A24 2.10931 0.00043 -0.00424 -0.00299 -0.00766 2.10165 A25 2.17451 0.00023 0.01843 -0.00314 0.01129 2.18580 A26 1.99783 -0.00063 -0.01034 0.00825 -0.00251 1.99531 A27 1.99833 -0.00056 -0.00988 0.00771 -0.00233 1.99600 A28 2.17377 0.00007 0.01727 -0.00257 0.01041 2.18418 A29 2.10969 0.00053 -0.00374 -0.00321 -0.00710 2.10259 A30 1.69508 0.00148 -0.00565 -0.03400 -0.03901 1.65607 A31 1.83326 0.00025 0.02662 0.03667 0.06333 1.89659 A32 2.15805 0.00047 0.00318 -0.01464 -0.01406 2.14398 A33 2.15340 -0.00022 0.00463 -0.00424 0.00058 2.15398 A34 1.97173 -0.00026 -0.00500 0.01876 0.01290 1.98463 D1 3.09395 0.00058 0.07554 0.09368 0.16853 -3.02070 D2 -0.01011 -0.00018 -0.00373 0.00914 0.00510 -0.00501 D3 -1.60087 0.00044 0.03296 0.03155 0.06375 -1.53712 D4 -1.19595 0.00010 0.00870 0.01828 0.02688 -1.16906 D5 -0.00018 -0.00008 0.00140 0.00257 0.00388 0.00370 D6 -3.10424 -0.00084 -0.07786 -0.08198 -0.15955 3.01939 D7 1.58819 -0.00022 -0.04117 -0.05956 -0.10090 1.48729 D8 1.99311 -0.00055 -0.06544 -0.07284 -0.13777 1.85534 D9 -1.58382 0.00025 0.04513 0.06492 0.11039 -1.47343 D10 1.59530 -0.00051 -0.03414 -0.01962 -0.05304 1.54226 D11 0.00455 0.00011 0.00255 0.00279 0.00560 0.01015 D12 0.40947 -0.00022 -0.02171 -0.01048 -0.03126 0.37820 D13 -1.98771 0.00063 0.07052 0.07341 0.14350 -1.84421 D14 1.19141 -0.00013 -0.00875 -0.01113 -0.01993 1.17148 D15 -0.39934 0.00049 0.02794 0.01128 0.03872 -0.36062 D16 0.00558 0.00016 0.00368 -0.00199 0.00185 0.00743 D17 3.01837 -0.00053 -0.01058 -0.00253 -0.01379 3.00457 D18 -1.04086 -0.00003 0.00149 -0.00863 -0.00805 -1.04891 D19 -1.25978 -0.00071 -0.00655 0.02464 0.01809 -1.24169 D20 0.96418 -0.00022 0.00551 0.01854 0.02383 0.98802 D21 0.86735 -0.00056 -0.01348 0.02638 0.01319 0.88054 D22 3.09131 -0.00007 -0.00142 0.02028 0.01893 3.11024 D23 -3.09651 -0.00004 -0.00098 -0.02569 -0.02694 -3.12345 D24 -0.87789 0.00034 0.00790 -0.03280 -0.02648 -0.90437 D25 -0.96892 0.00010 -0.00820 -0.02332 -0.03168 -1.00060 D26 1.24970 0.00049 0.00068 -0.03044 -0.03122 1.21848 D27 1.03848 0.00001 -0.00301 0.00312 -0.00054 1.03793 D28 -3.02609 0.00039 0.00587 -0.00400 -0.00009 -3.02617 D29 1.00547 -0.00008 0.02344 0.00056 0.01721 1.02269 D30 -1.31941 0.00028 -0.00654 -0.03354 -0.03819 -1.35760 D31 1.84827 0.00023 -0.07658 -0.05792 -0.13209 1.71618 D32 -1.98586 -0.00064 -0.03355 0.00568 -0.02842 -2.01429 D33 1.09274 0.00018 0.01876 0.04927 0.06759 1.16032 D34 3.09106 0.00054 0.06744 0.03444 0.10187 -3.09026 D35 -0.11353 0.00136 0.11975 0.07803 0.19788 0.08435 D36 -0.02185 0.00049 -0.00924 0.00753 -0.00133 -0.02317 D37 3.05675 0.00132 0.04307 0.05112 0.09468 -3.13175 D38 -3.09159 -0.00086 -0.05373 -0.04580 -0.10002 3.09157 D39 -0.00660 -0.00009 -0.00487 -0.00689 -0.01209 -0.01869 D40 -0.00941 -0.00005 -0.00416 -0.00503 -0.00937 -0.01877 D41 3.07559 0.00072 0.04470 0.03389 0.07856 -3.12904 D42 -1.07668 -0.00012 -0.01063 -0.05132 -0.06143 -1.13811 D43 0.09200 -0.00103 -0.11887 -0.03597 -0.15577 -0.06378 D44 -3.05403 -0.00149 -0.04184 -0.06986 -0.11184 3.11732 D45 2.00490 0.00066 0.04092 -0.00972 0.03169 2.03660 D46 -3.10961 -0.00025 -0.06732 0.00563 -0.06265 3.11093 D47 0.02755 -0.00071 0.00971 -0.02826 -0.01871 0.00884 Item Value Threshold Converged? Maximum Force 0.014127 0.000450 NO RMS Force 0.002558 0.000300 NO Maximum Displacement 0.285650 0.001800 NO RMS Displacement 0.072895 0.001200 NO Predicted change in Energy=-4.936396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942654 0.637018 -0.344415 2 1 0 -2.236778 1.215556 0.520272 3 1 0 -1.580932 1.249647 -1.158927 4 6 0 -1.910333 -0.704673 -0.351098 5 1 0 -1.517231 -1.291710 -1.169020 6 1 0 -2.171466 -1.307361 0.508428 7 6 0 0.714767 -1.491735 0.589665 8 1 0 0.042829 -1.095163 1.337353 9 1 0 0.754588 -2.568714 0.569481 10 6 0 1.372296 -0.705431 -0.284774 11 1 0 2.007449 -1.147718 -1.058641 12 6 0 1.353690 0.750716 -0.283957 13 1 0 1.991430 1.210743 -1.045016 14 6 0 0.658611 1.517749 0.580572 15 1 0 -0.003557 1.105141 1.328787 16 1 0 0.682097 2.596063 0.569356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081156 0.000000 3 H 1.081475 1.803054 0.000000 4 C 1.342097 2.133808 2.140201 0.000000 5 H 2.140315 3.107706 2.542176 1.080804 0.000000 6 H 2.135486 2.523790 3.109195 1.081761 1.800583 7 C 3.530720 4.005729 3.980325 2.897525 2.848649 8 H 3.125850 3.347187 3.790271 2.611167 2.958771 9 H 4.288011 4.824043 4.798118 3.379929 3.132776 10 C 3.576957 4.166978 3.648018 3.283299 3.078146 11 H 4.393031 5.107984 4.316700 4.005736 3.529347 12 C 3.298858 3.708682 3.102662 3.574425 3.632772 13 H 4.036957 4.508647 3.574390 4.401602 4.311421 14 C 2.897907 2.911741 2.848384 3.522306 3.960861 15 H 2.603621 2.377639 2.949189 3.119814 3.778247 16 H 3.400317 3.229248 3.149778 4.296835 4.793096 6 7 8 9 10 6 H 0.000000 7 C 2.893257 0.000000 8 H 2.373868 1.080652 0.000000 9 H 3.186931 1.077903 1.807645 0.000000 10 C 3.680997 1.347317 2.133230 2.140826 0.000000 11 H 4.465929 2.122802 3.098916 2.497933 1.094490 12 C 4.158158 2.489985 2.784650 3.479353 1.456266 13 H 5.107224 3.406676 3.845768 4.291931 2.152445 14 C 3.999473 3.010022 2.789124 4.087605 2.490121 15 H 3.345592 2.793932 2.200810 3.827341 2.788319 16 H 4.835623 4.087979 3.824086 5.165285 3.479335 11 12 13 14 15 11 H 0.000000 12 C 2.152113 0.000000 13 H 2.358555 1.094325 0.000000 14 C 3.407507 1.348661 2.124429 0.000000 15 H 3.849588 2.137447 3.102589 1.080988 0.000000 16 H 4.292182 2.141141 2.497931 1.078628 1.808232 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 -1.940342 0.669248 -0.191884 2 1 0 -2.157321 1.252570 0.692171 3 1 0 -1.632386 1.275807 -1.032621 4 6 0 -1.930850 -0.672794 -0.199355 5 1 0 -1.611738 -1.266257 -1.044403 6 1 0 -2.134896 -1.271084 0.678496 7 6 0 0.745563 -1.503359 0.537279 8 1 0 0.139915 -1.095703 1.334032 9 1 0 0.765873 -2.580849 0.515438 10 6 0 1.346661 -0.728059 -0.386222 11 1 0 1.912864 -1.180813 -1.206183 12 6 0 1.352285 0.728196 -0.385802 13 1 0 1.936993 1.177589 -1.194324 14 6 0 0.738707 1.506643 0.528763 15 1 0 0.129443 1.105069 1.326303 16 1 0 0.779110 2.584419 0.514416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0619184 2.6386242 1.8498316 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 137.1865629917 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.000588 -0.010954 -0.005719 Ang= -1.42 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) = 0.761010475915E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0036 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 0.004130889 -0.018490342 0.001814223 2 1 -0.003945202 -0.000345471 -0.001683747 3 1 -0.003494394 -0.001213211 -0.001447345 4 6 0.003741754 0.018371849 0.002533481 5 1 -0.003543556 0.000995972 -0.001888304 6 1 -0.004180227 0.000535771 -0.001825533 7 6 0.003695801 0.008532758 -0.012002427 8 1 0.002424669 -0.000576509 0.002923441 9 1 0.001324407 0.000110519 0.000186860 10 6 -0.003395308 -0.014724207 0.009558598 11 1 -0.000305398 -0.000891920 0.000442489 12 6 -0.005348890 0.015287881 0.010889958 13 1 -0.000618893 0.000923508 0.000345054 14 6 0.006924649 -0.008650751 -0.011419057 15 1 0.001984531 0.000540382 0.001868077 16 1 0.000605170 -0.000406229 -0.000295768 ------------------------------------------------------------------- Cartesian Forces: Max 0.018490342 RMS 0.006462003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019004176 RMS 0.003036218 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.00D-03 DEPred=-4.94D-03 R= 6.07D-01 TightC=F SS= 1.41D+00 RLast= 9.13D-01 DXNew= 2.4000D+00 2.7387D+00 Trust test= 6.07D-01 RLast= 9.13D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00510 0.00770 0.00979 0.01002 Eigenvalues --- 0.01210 0.01341 0.01507 0.01682 0.01870 Eigenvalues --- 0.02083 0.02362 0.02424 0.02614 0.03068 Eigenvalues --- 0.03424 0.03737 0.04127 0.04436 0.05374 Eigenvalues --- 0.05474 0.05804 0.06235 0.07668 0.08411 Eigenvalues --- 0.10573 0.10657 0.11973 0.20943 0.21996 Eigenvalues --- 0.24776 0.26069 0.26440 0.27002 0.27193 Eigenvalues --- 0.27310 0.27673 0.27898 0.42453 0.59954 Eigenvalues --- 0.61460 0.78135 RFO step: Lambda=-3.37778348D-03 EMin= 1.70285737D-03 Quartic linear search produced a step of -0.25681. Iteration 1 RMS(Cart)= 0.04648235 RMS(Int)= 0.00070885 Iteration 2 RMS(Cart)= 0.00060220 RMS(Int)= 0.00033104 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00033104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04309 -0.00046 -0.00067 -0.00025 -0.00092 2.04217 R2 2.04369 -0.00077 -0.00012 0.00090 0.00078 2.04448 R3 2.53620 -0.01900 -0.01053 -0.02284 -0.03336 2.50283 R4 5.47625 0.00273 -0.10151 0.24250 0.14110 5.61735 R5 4.92013 0.00134 -0.06303 0.15487 0.09182 5.01195 R6 2.04242 -0.00040 0.00027 0.00256 0.00283 2.04525 R7 2.04423 -0.00075 -0.00120 -0.00027 -0.00125 2.04298 R8 5.47553 0.00193 -0.11043 0.20627 0.09623 5.57176 R9 4.93439 0.00072 -0.05924 0.13681 0.07697 5.01136 R10 4.48596 0.00147 -0.04631 0.18033 0.13396 4.61992 R11 2.04214 0.00069 0.00179 -0.00116 0.00060 2.04273 R12 2.03694 -0.00006 0.00066 0.00407 0.00473 2.04167 R13 2.54606 -0.01377 -0.00926 -0.01897 -0.02820 2.51786 R14 2.06829 -0.00013 -0.00066 0.00081 0.00014 2.06843 R15 2.75194 0.00665 0.01113 0.01951 0.03063 2.78257 R16 2.06797 -0.00021 -0.00058 0.00121 0.00063 2.06860 R17 2.54860 -0.01548 -0.01013 -0.02240 -0.03256 2.51604 R18 2.04277 0.00010 0.00079 -0.00266 -0.00173 2.04104 R19 2.03831 -0.00039 0.00025 0.00244 0.00269 2.04100 A1 1.97166 0.00053 -0.00056 -0.00534 -0.00648 1.96518 A2 2.14776 0.00022 0.00472 0.01150 0.01622 2.16398 A3 1.39620 0.00096 0.00738 0.03020 0.03750 1.43369 A4 1.15100 0.00099 0.00417 0.03704 0.04134 1.19234 A5 2.15856 -0.00052 -0.00304 -0.00225 -0.00490 2.15365 A6 1.33667 0.00095 0.01954 0.01540 0.03521 1.37187 A7 1.70424 0.00073 0.02758 -0.00734 0.02043 1.72468 A8 1.85855 0.00031 0.00644 -0.01164 -0.00543 1.85312 A9 1.73656 0.00057 0.00278 0.00754 0.00972 1.74628 A10 2.15977 -0.00063 -0.00329 -0.00257 -0.00565 2.15412 A11 2.14981 0.00031 0.00456 0.00985 0.01398 2.16379 A12 1.86685 0.00061 0.00598 -0.00357 0.00195 1.86881 A13 1.73584 0.00084 0.00256 0.01382 0.01565 1.75149 A14 1.96762 0.00056 0.00012 -0.00264 -0.00282 1.96480 A15 1.33734 0.00093 0.01945 0.01805 0.03777 1.37510 A16 1.70729 0.00088 0.02817 -0.00109 0.02727 1.73456 A17 1.37901 0.00052 0.00779 0.02352 0.03147 1.41048 A18 1.87422 0.00061 -0.01332 0.01741 0.00432 1.87854 A19 1.64375 0.00154 0.01362 0.03240 0.04548 1.68924 A20 1.98514 -0.00004 -0.00257 -0.00927 -0.01206 1.97308 A21 2.13925 0.00115 0.00438 0.02277 0.02799 2.16724 A22 2.15667 -0.00101 -0.00134 -0.01201 -0.01399 2.14267 A23 1.88136 0.00057 -0.02742 0.04468 0.01673 1.89809 A24 2.10165 -0.00064 0.00197 -0.00430 -0.00217 2.09948 A25 2.18580 -0.00085 -0.00290 0.00687 0.00443 2.19023 A26 1.99531 0.00152 0.00064 -0.00274 -0.00193 1.99339 A27 1.99600 0.00139 0.00060 -0.00360 -0.00281 1.99319 A28 2.18418 -0.00042 -0.00267 0.00801 0.00570 2.18987 A29 2.10259 -0.00094 0.00182 -0.00456 -0.00255 2.10004 A30 1.65607 0.00156 0.01002 0.02616 0.03553 1.69159 A31 1.89659 0.00033 -0.01626 0.01204 -0.00389 1.89270 A32 2.14398 0.00103 0.00361 0.01539 0.01937 2.16335 A33 2.15398 -0.00098 -0.00015 -0.00752 -0.00787 2.14611 A34 1.98463 -0.00001 -0.00331 -0.00773 -0.01112 1.97351 D1 -3.02070 -0.00274 -0.04328 -0.04999 -0.09321 -3.11391 D2 -0.00501 -0.00025 -0.00131 -0.00144 -0.00271 -0.00772 D3 -1.53712 -0.00136 -0.01637 -0.03076 -0.04702 -1.58413 D4 -1.16906 -0.00123 -0.00690 -0.04203 -0.04925 -1.21831 D5 0.00370 -0.00007 -0.00100 -0.00637 -0.00733 -0.00363 D6 3.01939 0.00243 0.04097 0.04218 0.08317 3.10256 D7 1.48729 0.00131 0.02591 0.01285 0.03886 1.52614 D8 1.85534 0.00144 0.03538 0.00159 0.03663 1.89197 D9 -1.47343 -0.00131 -0.02835 -0.01723 -0.04575 -1.51918 D10 1.54226 0.00119 0.01362 0.03132 0.04476 1.58701 D11 0.01015 0.00007 -0.00144 0.00199 0.00044 0.01060 D12 0.37820 0.00020 0.00803 -0.00927 -0.00179 0.37642 D13 -1.84421 -0.00121 -0.03685 -0.00192 -0.03842 -1.88263 D14 1.17148 0.00128 0.00512 0.04664 0.05209 1.22357 D15 -0.36062 0.00017 -0.00994 0.01731 0.00778 -0.35285 D16 0.00743 0.00029 -0.00047 0.00604 0.00554 0.01297 D17 3.00457 0.00032 0.00354 -0.00137 0.00179 3.00637 D18 -1.04891 0.00011 0.00207 0.00758 0.00940 -1.03951 D19 -1.24169 0.00025 -0.00465 -0.02275 -0.02703 -1.26872 D20 0.98802 0.00004 -0.00612 -0.01380 -0.01942 0.96859 D21 0.88054 -0.00013 -0.00339 -0.02087 -0.02439 0.85615 D22 3.11024 -0.00034 -0.00486 -0.01192 -0.01678 3.09346 D23 -3.12345 0.00040 0.00692 0.00948 0.01617 -3.10728 D24 -0.90437 0.00017 0.00680 0.01653 0.02360 -0.88077 D25 -1.00060 -0.00012 0.00814 0.01093 0.01862 -0.98198 D26 1.21848 -0.00034 0.00802 0.01798 0.02605 1.24453 D27 1.03793 -0.00002 0.00014 -0.00659 -0.00628 1.03165 D28 -3.02617 -0.00024 0.00002 0.00046 0.00114 -3.02503 D29 1.02269 -0.00041 -0.00442 -0.01673 -0.02014 1.00255 D30 -1.35760 -0.00082 0.00981 -0.02762 -0.01843 -1.37603 D31 1.71618 0.00068 0.03392 -0.00459 0.02880 1.74499 D32 -2.01429 -0.00068 0.00730 -0.02260 -0.01522 -2.02950 D33 1.16032 -0.00161 -0.01736 -0.01578 -0.03323 1.12710 D34 -3.09026 -0.00082 -0.02616 -0.00622 -0.03264 -3.12290 D35 0.08435 -0.00175 -0.05082 0.00060 -0.05065 0.03370 D36 -0.02317 0.00088 0.00034 0.01938 0.01936 -0.00382 D37 -3.13175 -0.00005 -0.02432 0.02620 0.00135 -3.13040 D38 3.09157 0.00099 0.02569 -0.00129 0.02449 3.11607 D39 -0.01869 0.00009 0.00311 0.00426 0.00720 -0.01149 D40 -0.01877 0.00015 0.00241 0.00520 0.00746 -0.01132 D41 -3.12904 -0.00076 -0.02018 0.01076 -0.00984 -3.13888 D42 -1.13811 0.00157 0.01578 0.01800 0.03395 -1.10415 D43 -0.06378 0.00168 0.04001 -0.00998 0.03013 -0.03365 D44 3.11732 0.00036 0.02872 -0.01445 0.01454 3.13186 D45 2.03660 0.00058 -0.00814 0.02384 0.01567 2.05227 D46 3.11093 0.00068 0.01609 -0.00415 0.01184 3.12277 D47 0.00884 -0.00064 0.00481 -0.00862 -0.00374 0.00510 Item Value Threshold Converged? Maximum Force 0.019004 0.000450 NO RMS Force 0.003036 0.000300 NO Maximum Displacement 0.181915 0.001800 NO RMS Displacement 0.046547 0.001200 NO Predicted change in Energy=-2.452140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.990719 0.625260 -0.332022 2 1 0 -2.308907 1.216906 0.514474 3 1 0 -1.677197 1.233513 -1.170007 4 6 0 -1.953663 -0.698650 -0.337950 5 1 0 -1.609833 -1.281621 -1.182522 6 1 0 -2.231685 -1.314620 0.505889 7 6 0 0.736178 -1.493503 0.571066 8 1 0 0.061622 -1.126477 1.331828 9 1 0 0.787937 -2.572106 0.536282 10 6 0 1.421410 -0.711442 -0.262065 11 1 0 2.074791 -1.152362 -1.021510 12 6 0 1.406207 0.760952 -0.259607 13 1 0 2.058978 1.217716 -1.010295 14 6 0 0.695799 1.524886 0.567696 15 1 0 0.021918 1.137431 1.317577 16 1 0 0.721971 2.604246 0.539232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080668 0.000000 3 H 1.081890 1.799114 0.000000 4 C 1.324442 2.126541 2.121793 0.000000 5 H 2.122410 3.100184 2.516067 1.082302 0.000000 6 H 2.126804 2.532717 3.099849 1.081101 1.799590 7 C 3.569411 4.077017 4.036376 2.948448 2.936619 8 H 3.170029 3.432043 3.853858 2.651898 3.023208 9 H 4.324123 4.893622 4.844693 3.433729 3.220084 10 C 3.665283 4.270458 3.769427 3.375951 3.218817 11 H 4.490402 5.214354 4.448805 4.111150 3.690404 12 C 3.400407 3.822195 3.249543 3.664056 3.757709 13 H 4.148627 4.626375 3.739620 4.497310 4.442581 14 C 2.972574 3.020918 2.955609 3.575466 4.031834 15 H 2.652208 2.466584 3.014018 3.164630 3.842516 16 H 3.469028 3.333399 3.249064 4.340229 4.847857 6 7 8 9 10 6 H 0.000000 7 C 2.973964 0.000000 8 H 2.444755 1.080968 0.000000 9 H 3.271134 1.080404 1.802851 0.000000 10 C 3.781360 1.332393 2.135831 2.121489 0.000000 11 H 4.572200 2.108212 3.097050 2.469489 1.094565 12 C 4.257728 2.494299 2.811221 3.482093 1.472475 13 H 5.207814 3.406055 3.869136 4.286047 2.165177 14 C 4.078821 3.018662 2.831220 4.098149 2.493227 15 H 3.427845 2.826529 2.264302 3.867542 2.805741 16 H 4.907413 4.097898 3.870732 5.176774 3.482109 11 12 13 14 15 11 H 0.000000 12 C 2.165241 0.000000 13 H 2.370158 1.094658 0.000000 14 C 3.405122 1.331430 2.107763 0.000000 15 H 3.863777 2.132019 3.094358 1.080074 0.000000 16 H 4.286974 2.122277 2.472062 1.080052 1.802066 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 -1.990640 0.671307 -0.182194 2 1 0 -2.229501 1.270742 0.684678 3 1 0 -1.727778 1.271554 -1.043062 4 6 0 -1.985052 -0.653112 -0.187796 5 1 0 -1.720281 -1.244475 -1.054724 6 1 0 -2.212261 -1.261903 0.676222 7 6 0 0.746954 -1.510299 0.515570 8 1 0 0.141082 -1.127114 1.324633 9 1 0 0.770724 -2.589839 0.479495 10 6 0 1.384770 -0.745005 -0.369181 11 1 0 1.967908 -1.201567 -1.175143 12 6 0 1.404166 0.727342 -0.369055 13 1 0 2.008315 1.168237 -1.168362 14 6 0 0.776891 1.508205 0.508148 15 1 0 0.153255 1.137095 1.308095 16 1 0 0.826001 2.586638 0.475221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0842807 2.5158822 1.7781046 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 136.4580440055 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000393 -0.000507 0.003532 Ang= 0.41 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) = 0.736229934844E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0035 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 -0.000479433 0.004479749 -0.000173041 2 1 -0.001364371 -0.000267124 0.000124668 3 1 -0.000794020 -0.000007030 -0.000734033 4 6 -0.000066864 -0.004673018 -0.000128539 5 1 -0.000703285 0.000126201 -0.000521841 6 1 -0.001720032 0.000284238 -0.000155795 7 6 -0.001884197 -0.002941102 0.001441688 8 1 0.001343602 0.000530522 0.000998171 9 1 -0.000026620 -0.000259807 0.000298681 10 6 0.003209581 0.005249799 -0.001790680 11 1 0.000046302 0.000294317 -0.000139562 12 6 0.004151873 -0.005730230 -0.002692417 13 1 0.000052675 -0.000304271 -0.000161985 14 6 -0.002663405 0.003316885 0.001922817 15 1 0.000809836 -0.000464452 0.001501973 16 1 0.000088357 0.000365325 0.000209894 ------------------------------------------------------------------- Cartesian Forces: Max 0.005730230 RMS 0.001991627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005647742 RMS 0.000985537 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.48D-03 DEPred=-2.45D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 4.0363D+00 1.0631D+00 Trust test= 1.01D+00 RLast= 3.54D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00497 0.00766 0.00981 0.01008 Eigenvalues --- 0.01199 0.01339 0.01505 0.01646 0.01871 Eigenvalues --- 0.02083 0.02232 0.02389 0.02620 0.03038 Eigenvalues --- 0.03416 0.03461 0.04120 0.04430 0.05347 Eigenvalues --- 0.05475 0.05886 0.06346 0.07719 0.08386 Eigenvalues --- 0.10613 0.10713 0.11975 0.20876 0.21864 Eigenvalues --- 0.24807 0.26070 0.26456 0.27000 0.27197 Eigenvalues --- 0.27325 0.27678 0.27894 0.45002 0.59971 Eigenvalues --- 0.61477 0.91046 RFO step: Lambda=-8.72187607D-04 EMin= 1.70137222D-03 Quartic linear search produced a step of 0.13395. Iteration 1 RMS(Cart)= 0.03173704 RMS(Int)= 0.00017626 Iteration 2 RMS(Cart)= 0.00015678 RMS(Int)= 0.00009564 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04217 0.00035 -0.00012 0.00034 0.00021 2.04238 R2 2.04448 0.00033 0.00010 -0.00005 0.00005 2.04453 R3 2.50283 0.00433 -0.00447 0.00534 0.00097 2.50381 R4 5.61735 0.00150 0.01890 0.11564 0.13453 5.75188 R5 5.01195 0.00089 0.01230 0.10896 0.12135 5.13329 R6 2.04525 0.00012 0.00038 -0.00067 -0.00029 2.04496 R7 2.04298 -0.00012 -0.00017 -0.00103 -0.00120 2.04179 R8 5.57176 0.00154 0.01289 0.11979 0.13273 5.70449 R9 5.01136 0.00045 0.01031 0.10785 0.11817 5.12953 R10 4.61992 0.00104 0.01794 0.15670 0.17466 4.79457 R11 2.04273 0.00050 0.00008 -0.00121 -0.00122 2.04152 R12 2.04167 0.00025 0.00063 -0.00055 0.00008 2.04175 R13 2.51786 0.00456 -0.00378 0.00495 0.00115 2.51901 R14 2.06843 0.00001 0.00002 0.00028 0.00030 2.06873 R15 2.78257 -0.00294 0.00410 -0.00711 -0.00311 2.77946 R16 2.06860 0.00002 0.00008 0.00008 0.00016 2.06876 R17 2.51604 0.00565 -0.00436 0.00657 0.00212 2.51816 R18 2.04104 0.00076 -0.00023 0.00070 0.00036 2.04141 R19 2.04100 0.00036 0.00036 -0.00008 0.00028 2.04128 A1 1.96518 0.00033 -0.00087 0.00506 0.00388 1.96906 A2 2.16398 -0.00028 0.00217 -0.00439 -0.00235 2.16164 A3 1.43369 0.00056 0.00502 0.02036 0.02541 1.45910 A4 1.19234 0.00059 0.00554 0.02706 0.03250 1.22484 A5 2.15365 -0.00003 -0.00066 -0.00048 -0.00122 2.15244 A6 1.37187 0.00046 0.00472 -0.00377 0.00084 1.37271 A7 1.72468 0.00052 0.00274 -0.01055 -0.00773 1.71695 A8 1.85312 -0.00047 -0.00073 -0.00831 -0.00893 1.84419 A9 1.74628 -0.00059 0.00130 -0.00796 -0.00669 1.73960 A10 2.15412 0.00005 -0.00076 -0.00076 -0.00160 2.15252 A11 2.16379 -0.00040 0.00187 -0.00463 -0.00300 2.16078 A12 1.86881 -0.00009 0.00026 -0.00548 -0.00512 1.86369 A13 1.75149 -0.00017 0.00210 -0.00488 -0.00274 1.74874 A14 1.96480 0.00036 -0.00038 0.00563 0.00500 1.96980 A15 1.37510 0.00026 0.00506 -0.00692 -0.00197 1.37313 A16 1.73456 0.00025 0.00365 -0.01447 -0.01078 1.72378 A17 1.41048 0.00032 0.00422 0.02134 0.02561 1.43609 A18 1.87854 -0.00013 0.00058 -0.00098 -0.00027 1.87828 A19 1.68924 0.00090 0.00609 0.00590 0.01190 1.70114 A20 1.97308 -0.00001 -0.00161 0.00073 -0.00096 1.97212 A21 2.16724 0.00005 0.00375 -0.00413 -0.00036 2.16687 A22 2.14267 -0.00003 -0.00187 0.00353 0.00149 2.14416 A23 1.89809 0.00048 0.00224 0.00497 0.00715 1.90524 A24 2.09948 0.00036 -0.00029 -0.00004 -0.00030 2.09918 A25 2.19023 -0.00004 0.00059 0.00003 0.00055 2.19078 A26 1.99339 -0.00031 -0.00026 -0.00002 -0.00025 1.99314 A27 1.99319 -0.00017 -0.00038 0.00050 0.00019 1.99338 A28 2.18987 -0.00035 0.00076 -0.00041 0.00020 2.19007 A29 2.10004 0.00053 -0.00034 -0.00010 -0.00037 2.09967 A30 1.69159 0.00095 0.00476 0.00857 0.01324 1.70484 A31 1.89270 -0.00029 -0.00052 -0.00162 -0.00206 1.89064 A32 2.16335 -0.00011 0.00259 -0.00503 -0.00251 2.16084 A33 2.14611 -0.00001 -0.00105 0.00096 -0.00014 2.14597 A34 1.97351 0.00014 -0.00149 0.00431 0.00284 1.97635 D1 -3.11391 -0.00055 -0.01249 -0.00477 -0.01729 -3.13121 D2 -0.00772 -0.00007 -0.00036 0.00440 0.00401 -0.00370 D3 -1.58413 -0.00028 -0.00630 -0.01704 -0.02346 -1.60760 D4 -1.21831 -0.00035 -0.00660 -0.02712 -0.03364 -1.25195 D5 -0.00363 -0.00001 -0.00098 0.00346 0.00248 -0.00116 D6 3.10256 0.00047 0.01114 0.01262 0.02378 3.12635 D7 1.52614 0.00026 0.00521 -0.00882 -0.00369 1.52245 D8 1.89197 0.00019 0.00491 -0.01890 -0.01387 1.87810 D9 -1.51918 -0.00026 -0.00613 0.01355 0.00750 -1.51168 D10 1.58701 0.00022 0.00600 0.02272 0.02880 1.61582 D11 0.01060 0.00001 0.00006 0.00128 0.00133 0.01192 D12 0.37642 -0.00006 -0.00024 -0.00880 -0.00885 0.36757 D13 -1.88263 -0.00021 -0.00515 0.02292 0.01764 -1.86499 D14 1.22357 0.00027 0.00698 0.03208 0.03895 1.26252 D15 -0.35285 0.00006 0.00104 0.01064 0.01147 -0.34138 D16 0.01297 -0.00001 0.00074 0.00056 0.00130 0.01427 D17 3.00637 -0.00035 0.00024 -0.00183 -0.00170 3.00466 D18 -1.03951 0.00002 0.00126 0.00303 0.00421 -1.03529 D19 -1.26872 -0.00028 -0.00362 -0.00143 -0.00495 -1.27367 D20 0.96859 0.00009 -0.00260 0.00343 0.00096 0.96955 D21 0.85615 -0.00019 -0.00327 -0.00227 -0.00551 0.85064 D22 3.09346 0.00018 -0.00225 0.00259 0.00041 3.09387 D23 -3.10728 -0.00032 0.00217 -0.00769 -0.00561 -3.11289 D24 -0.88077 0.00004 0.00316 -0.00122 0.00189 -0.87888 D25 -0.98198 -0.00021 0.00249 -0.00990 -0.00751 -0.98949 D26 1.24453 0.00015 0.00349 -0.00343 -0.00001 1.24452 D27 1.03165 0.00001 -0.00084 -0.00840 -0.00919 1.02246 D28 -3.02503 0.00037 0.00015 -0.00192 -0.00169 -3.02671 D29 1.00255 -0.00001 -0.00270 0.00071 -0.00188 1.00066 D30 -1.37603 0.00027 -0.00247 -0.00561 -0.00803 -1.38407 D31 1.74499 0.00079 0.00386 0.00145 0.00529 1.75027 D32 -2.02950 -0.00017 -0.00204 0.00076 -0.00140 -2.03090 D33 1.12710 -0.00037 -0.00445 0.00331 -0.00132 1.12577 D34 -3.12290 -0.00023 -0.00437 -0.00201 -0.00633 -3.12923 D35 0.03370 -0.00043 -0.00678 0.00054 -0.00625 0.02745 D36 -0.00382 0.00034 0.00259 0.00567 0.00824 0.00442 D37 -3.13040 0.00014 0.00018 0.00822 0.00832 -3.12209 D38 3.11607 0.00023 0.00328 -0.00264 0.00068 3.11675 D39 -0.01149 0.00000 0.00096 -0.00186 -0.00092 -0.01241 D40 -0.01132 0.00003 0.00100 -0.00022 0.00076 -0.01056 D41 -3.13888 -0.00019 -0.00132 0.00056 -0.00084 -3.13972 D42 -1.10415 0.00026 0.00455 -0.00270 0.00203 -1.10212 D43 -0.03365 0.00070 0.00404 0.00519 0.00918 -0.02447 D44 3.13186 -0.00012 0.00195 -0.00786 -0.00582 3.12604 D45 2.05227 0.00003 0.00210 -0.00188 0.00033 2.05260 D46 3.12277 0.00046 0.00159 0.00601 0.00749 3.13026 D47 0.00510 -0.00036 -0.00050 -0.00704 -0.00752 -0.00242 Item Value Threshold Converged? Maximum Force 0.005648 0.000450 NO RMS Force 0.000986 0.000300 NO Maximum Displacement 0.123472 0.001800 NO RMS Displacement 0.031794 0.001200 NO Predicted change in Energy=-5.091732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039432 0.625284 -0.336472 2 1 0 -2.374246 1.213189 0.506352 3 1 0 -1.728369 1.233658 -1.175320 4 6 0 -1.999826 -0.699064 -0.343413 5 1 0 -1.654144 -1.279173 -1.189000 6 1 0 -2.295654 -1.313698 0.494512 7 6 0 0.764645 -1.493167 0.572860 8 1 0 0.091338 -1.126014 1.333751 9 1 0 0.821378 -2.571745 0.544253 10 6 0 1.453841 -0.710537 -0.257434 11 1 0 2.110745 -1.151622 -1.013969 12 6 0 1.439000 0.760215 -0.255417 13 1 0 2.094728 1.216854 -1.003725 14 6 0 0.723806 1.525381 0.568421 15 1 0 0.052381 1.135728 1.319642 16 1 0 0.754614 2.604842 0.543026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080780 0.000000 3 H 1.081918 1.801555 0.000000 4 C 1.324958 2.125794 2.121597 0.000000 5 H 2.121841 3.099135 2.513965 1.082147 0.000000 6 H 2.125049 2.528137 3.098254 1.080466 1.801927 7 C 3.630092 4.145048 4.087399 3.018685 3.000080 8 H 3.224417 3.497936 3.895487 2.714430 3.071553 9 H 4.379601 4.953703 4.892774 3.500583 3.286810 10 C 3.740804 4.351820 3.840425 3.454756 3.294045 11 H 4.565124 5.293283 4.522652 4.189421 3.771112 12 C 3.481992 3.914885 3.332056 3.736679 3.820762 13 H 4.229239 4.717211 3.826983 4.568603 4.507607 14 C 3.043762 3.114361 3.023061 3.632873 4.075377 15 H 2.716422 2.560461 3.066839 3.216173 3.877791 16 H 3.535373 3.424589 3.316333 4.391869 4.887495 6 7 8 9 10 6 H 0.000000 7 C 3.066558 0.000000 8 H 2.537179 1.080324 0.000000 9 H 3.361703 1.080448 1.801778 0.000000 10 C 3.871426 1.333000 2.135627 2.122925 0.000000 11 H 4.660272 2.108712 3.096845 2.471290 1.094726 12 C 4.337183 2.493698 2.810606 3.481794 1.470828 13 H 5.284303 3.405724 3.868642 4.286157 2.163913 14 C 4.145235 3.018828 2.831190 4.098359 2.492853 15 H 3.491962 2.824198 2.262121 3.864963 2.803560 16 H 4.966030 4.098130 3.870977 5.177018 3.481579 11 12 13 14 15 11 H 0.000000 12 C 2.163738 0.000000 13 H 2.368552 1.094743 0.000000 14 C 3.404982 1.332551 2.108616 0.000000 15 H 3.861939 2.131791 3.094478 1.080266 0.000000 16 H 4.286531 2.123333 2.472823 1.080200 1.804040 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 -2.044343 0.668444 -0.176422 2 1 0 -2.298727 1.263678 0.689068 3 1 0 -1.787802 1.269725 -1.038508 4 6 0 -2.033665 -0.656451 -0.183772 5 1 0 -1.768502 -1.244125 -1.052892 6 1 0 -2.275228 -1.264317 0.676200 7 6 0 0.777135 -1.509274 0.512328 8 1 0 0.174201 -1.127517 1.323396 9 1 0 0.808408 -2.588829 0.481522 10 6 0 1.414928 -0.741874 -0.371531 11 1 0 2.000282 -1.197192 -1.176807 12 6 0 1.431663 0.728859 -0.371349 13 1 0 2.035644 1.171087 -1.170163 14 6 0 0.800458 1.509455 0.504974 15 1 0 0.182494 1.134534 1.307799 16 1 0 0.852172 2.588000 0.475014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0881379 2.4062105 1.7223895 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 135.7531882199 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000161 -0.001781 -0.000971 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) = 0.728707944759E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0035 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 -0.001005106 0.003723349 -0.000349635 2 1 -0.000613660 -0.000099230 0.000144360 3 1 -0.000142655 0.000132487 -0.000268112 4 6 -0.000689290 -0.003591329 -0.000457936 5 1 -0.000124976 -0.000078370 -0.000154481 6 1 -0.000847274 -0.000121346 0.000175758 7 6 -0.000975668 -0.002452017 0.001441861 8 1 0.000595434 0.000665550 0.000717596 9 1 -0.000244951 -0.000172774 -0.000076026 10 6 0.002540329 0.003621316 -0.001474985 11 1 -0.000019439 0.000208480 -0.000121289 12 6 0.002934057 -0.003780842 -0.002103444 13 1 -0.000004618 -0.000236559 -0.000138220 14 6 -0.001433344 0.002264642 0.001698349 15 1 0.000269153 -0.000244288 0.000930193 16 1 -0.000237993 0.000160931 0.000036013 ------------------------------------------------------------------- Cartesian Forces: Max 0.003780842 RMS 0.001448482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004134754 RMS 0.000740881 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -7.52D-04 DEPred=-5.09D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 4.0363D+00 9.7018D-01 Trust test= 1.48D+00 RLast= 3.23D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00262 0.00731 0.00967 0.01007 Eigenvalues --- 0.01199 0.01331 0.01493 0.01608 0.01871 Eigenvalues --- 0.02085 0.02207 0.02428 0.02621 0.03075 Eigenvalues --- 0.03303 0.03466 0.04123 0.04431 0.05355 Eigenvalues --- 0.05471 0.05866 0.06307 0.07683 0.08359 Eigenvalues --- 0.10596 0.10718 0.11966 0.20840 0.21763 Eigenvalues --- 0.24843 0.26069 0.26453 0.27000 0.27201 Eigenvalues --- 0.27326 0.27679 0.27898 0.43797 0.59962 Eigenvalues --- 0.61292 0.84046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.24610083D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.65903 -1.65903 Iteration 1 RMS(Cart)= 0.04609639 RMS(Int)= 0.01438969 Iteration 2 RMS(Cart)= 0.01372459 RMS(Int)= 0.00038117 Iteration 3 RMS(Cart)= 0.00003734 RMS(Int)= 0.00037971 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04238 0.00025 0.00035 0.00001 0.00036 2.04274 R2 2.04453 0.00024 0.00009 -0.00006 0.00003 2.04456 R3 2.50381 0.00377 0.00162 0.00288 0.00491 2.50871 R4 5.75188 0.00101 0.22318 0.04116 0.26424 6.01611 R5 5.13329 0.00049 0.20132 0.02351 0.22512 5.35842 R6 2.04496 0.00012 -0.00049 0.00013 -0.00036 2.04460 R7 2.04179 0.00018 -0.00199 0.00245 0.00034 2.04213 R8 5.70449 0.00114 0.22020 0.04225 0.26244 5.96693 R9 5.12953 0.00031 0.19604 0.02891 0.22528 5.35481 R10 4.79457 0.00060 0.28976 0.03295 0.32284 5.11741 R11 2.04152 0.00064 -0.00202 0.00330 0.00089 2.04240 R12 2.04175 0.00016 0.00014 -0.00055 -0.00041 2.04134 R13 2.51901 0.00354 0.00190 0.00242 0.00417 2.52318 R14 2.06873 -0.00001 0.00050 -0.00049 0.00002 2.06875 R15 2.77946 -0.00184 -0.00516 -0.00051 -0.00607 2.77339 R16 2.06876 -0.00001 0.00027 -0.00037 -0.00010 2.06866 R17 2.51816 0.00413 0.00351 0.00160 0.00480 2.52295 R18 2.04141 0.00061 0.00060 0.00119 0.00133 2.04273 R19 2.04128 0.00015 0.00046 -0.00069 -0.00023 2.04106 A1 1.96906 0.00012 0.00644 -0.00084 0.00548 1.97454 A2 2.16164 -0.00018 -0.00389 -0.00067 -0.00467 2.15696 A3 1.45910 0.00033 0.04216 0.00132 0.04364 1.50274 A4 1.22484 0.00033 0.05392 0.00342 0.05700 1.28184 A5 2.15244 0.00006 -0.00202 0.00132 -0.00076 2.15168 A6 1.37271 0.00018 0.00139 -0.01552 -0.01488 1.35782 A7 1.71695 0.00023 -0.01282 -0.01792 -0.03059 1.68635 A8 1.84419 -0.00037 -0.01481 -0.00364 -0.01776 1.82643 A9 1.73960 -0.00044 -0.01109 -0.00302 -0.01403 1.72557 A10 2.15252 0.00011 -0.00266 0.00211 -0.00052 2.15200 A11 2.16078 -0.00025 -0.00498 0.00066 -0.00489 2.15589 A12 1.86369 -0.00009 -0.00849 -0.00192 -0.00970 1.85400 A13 1.74874 -0.00018 -0.00455 -0.00271 -0.00677 1.74197 A14 1.96980 0.00014 0.00829 -0.00299 0.00549 1.97529 A15 1.37313 0.00004 -0.00327 -0.01525 -0.01930 1.35383 A16 1.72378 0.00008 -0.01788 -0.01694 -0.03481 1.68897 A17 1.43609 0.00017 0.04248 -0.00009 0.04255 1.47864 A18 1.87828 -0.00022 -0.00045 -0.01460 -0.01457 1.86371 A19 1.70114 0.00062 0.01974 0.00555 0.02517 1.72631 A20 1.97212 0.00003 -0.00159 0.00364 0.00173 1.97385 A21 2.16687 0.00000 -0.00060 -0.00438 -0.00463 2.16224 A22 2.14416 -0.00003 0.00247 0.00065 0.00293 2.14709 A23 1.90524 0.00029 0.01186 0.00427 0.01580 1.92103 A24 2.09918 0.00028 -0.00049 0.00121 0.00086 2.10004 A25 2.19078 -0.00009 0.00091 -0.00210 -0.00148 2.18929 A26 1.99314 -0.00018 -0.00041 0.00094 0.00067 1.99381 A27 1.99338 -0.00013 0.00032 0.00004 0.00059 1.99397 A28 2.19007 -0.00026 0.00033 -0.00101 -0.00117 2.18890 A29 2.09967 0.00040 -0.00061 0.00099 0.00062 2.10029 A30 1.70484 0.00070 0.02197 0.00526 0.02721 1.73204 A31 1.89064 -0.00042 -0.00341 -0.01282 -0.01599 1.87465 A32 2.16084 0.00003 -0.00417 0.00154 -0.00296 2.15788 A33 2.14597 0.00001 -0.00024 0.00118 0.00089 2.14685 A34 1.97635 -0.00004 0.00472 -0.00283 0.00210 1.97845 D1 -3.13121 -0.00013 -0.02869 0.01868 -0.01018 -3.14139 D2 -0.00370 -0.00004 0.00666 -0.00191 0.00466 0.00096 D3 -1.60760 -0.00011 -0.03893 -0.00070 -0.04014 -1.64774 D4 -1.25195 -0.00011 -0.05580 -0.00386 -0.05903 -1.31098 D5 -0.00116 -0.00002 0.00411 -0.00335 0.00075 -0.00040 D6 3.12635 0.00007 0.03946 -0.02394 0.01560 -3.14124 D7 1.52245 0.00000 -0.00613 -0.02273 -0.02921 1.49324 D8 1.87810 -0.00001 -0.02300 -0.02589 -0.04809 1.83001 D9 -1.51168 -0.00002 0.01244 0.01762 0.03038 -1.48131 D10 1.61582 0.00007 0.04779 -0.00297 0.04522 1.66104 D11 0.01192 0.00000 0.00220 -0.00176 0.00042 0.01234 D12 0.36757 -0.00001 -0.01468 -0.00493 -0.01847 0.34910 D13 -1.86499 -0.00001 0.02926 0.02087 0.04935 -1.81563 D14 1.26252 0.00008 0.06461 0.00027 0.06420 1.32671 D15 -0.34138 0.00001 0.01903 0.00149 0.01939 -0.32199 D16 0.01427 0.00000 0.00215 -0.00168 0.00051 0.01478 D17 3.00466 -0.00018 -0.00282 0.00151 -0.00128 3.00339 D18 -1.03529 0.00002 0.00699 0.00005 0.00704 -1.02825 D19 -1.27367 -0.00019 -0.00822 0.00363 -0.00450 -1.27818 D20 0.96955 0.00002 0.00159 0.00218 0.00382 0.97337 D21 0.85064 -0.00006 -0.00914 0.00204 -0.00673 0.84391 D22 3.09387 0.00014 0.00068 0.00059 0.00159 3.09546 D23 -3.11289 -0.00019 -0.00931 0.00406 -0.00546 -3.11835 D24 -0.87888 0.00000 0.00314 0.00154 0.00441 -0.87448 D25 -0.98949 -0.00006 -0.01247 0.00284 -0.00959 -0.99908 D26 1.24452 0.00013 -0.00002 0.00033 0.00027 1.24479 D27 1.02246 0.00003 -0.01525 0.00346 -0.01168 1.01078 D28 -3.02671 0.00022 -0.00280 0.00095 -0.00182 -3.02853 D29 1.00066 0.00011 -0.00312 0.00738 0.00491 1.00557 D30 -1.38407 0.00043 -0.01333 0.02081 0.00795 -1.37612 D31 1.75027 0.00062 0.00877 0.00671 0.01557 1.76585 D32 -2.03090 -0.00006 -0.00232 0.00316 0.00018 -2.03072 D33 1.12577 -0.00024 -0.00219 -0.00136 -0.00439 1.12139 D34 -3.12923 -0.00007 -0.01050 0.00460 -0.00543 -3.13466 D35 0.02745 -0.00026 -0.01037 0.00008 -0.01000 0.01745 D36 0.00442 0.00014 0.01367 -0.01085 0.00293 0.00735 D37 -3.12209 -0.00005 0.01380 -0.01537 -0.00164 -3.12373 D38 3.11675 0.00018 0.00114 0.00266 0.00401 3.12077 D39 -0.01241 0.00000 -0.00152 0.00094 -0.00054 -0.01295 D40 -0.01056 0.00001 0.00126 -0.00162 -0.00031 -0.01087 D41 -3.13972 -0.00017 -0.00140 -0.00334 -0.00487 3.13859 D42 -1.10212 0.00012 0.00337 -0.00102 0.00311 -1.09902 D43 -0.02447 0.00036 0.01524 -0.00668 0.00836 -0.01611 D44 3.12604 0.00009 -0.00966 0.01070 0.00130 3.12734 D45 2.05260 -0.00007 0.00055 -0.00283 -0.00171 2.05089 D46 3.13026 0.00018 0.01242 -0.00849 0.00355 3.13380 D47 -0.00242 -0.00009 -0.01247 0.00889 -0.00352 -0.00594 Item Value Threshold Converged? Maximum Force 0.004135 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.233891 0.001800 NO RMS Displacement 0.058934 0.001200 NO Predicted change in Energy=-5.740074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136333 0.626441 -0.345347 2 1 0 -2.498016 1.208276 0.490808 3 1 0 -1.812128 1.235706 -1.178573 4 6 0 -2.092346 -0.700366 -0.352447 5 1 0 -1.729189 -1.278197 -1.192004 6 1 0 -2.415380 -1.312673 0.477331 7 6 0 0.820084 -1.491594 0.575942 8 1 0 0.146213 -1.118134 1.333924 9 1 0 0.873306 -2.570214 0.550550 10 6 0 1.519880 -0.708978 -0.249028 11 1 0 2.181719 -1.150489 -1.001012 12 6 0 1.504464 0.758554 -0.247151 13 1 0 2.164915 1.216007 -0.990713 14 6 0 0.777634 1.523590 0.570713 15 1 0 0.104034 1.129169 1.318499 16 1 0 0.805949 2.603029 0.546574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080973 0.000000 3 H 1.081933 1.805001 0.000000 4 C 1.327555 2.125691 2.123530 0.000000 5 H 2.123733 3.099274 2.515307 1.081956 0.000000 6 H 2.124812 2.522339 3.098413 1.080649 1.805194 7 C 3.751699 4.278590 4.176725 3.157562 3.109656 8 H 3.327688 3.621460 3.960846 2.833641 3.150089 9 H 4.480977 5.064224 4.968546 3.620335 3.388035 10 C 3.893650 4.512949 3.968391 3.613716 3.430694 11 H 4.715182 5.448781 4.655778 4.346364 3.917651 12 C 3.644516 4.094714 3.477787 3.882857 3.936701 13 H 4.389171 4.892637 3.981526 4.712127 4.628782 14 C 3.183590 3.291761 3.138430 3.746330 4.152270 15 H 2.835553 2.731665 3.149348 3.311094 3.931760 16 H 3.655058 3.586730 3.420531 4.485618 4.951111 6 7 8 9 10 6 H 0.000000 7 C 3.241907 0.000000 8 H 2.708017 1.080793 0.000000 9 H 3.521680 1.080230 1.803019 0.000000 10 C 4.047013 1.335207 2.135441 2.126401 0.000000 11 H 4.831679 2.111205 3.097783 2.476874 1.094734 12 C 4.492219 2.491792 2.804747 3.480716 1.467614 13 H 5.434011 3.405009 3.863588 4.287099 2.161420 14 C 4.271820 3.015488 2.821328 4.094971 2.491438 15 H 3.607991 2.816472 2.247751 3.855769 2.800097 16 H 5.070944 4.094753 3.860340 5.173683 3.480240 11 12 13 14 15 11 H 0.000000 12 C 2.161348 0.000000 13 H 2.366578 1.094689 0.000000 14 C 3.404772 1.335090 2.111210 0.000000 15 H 3.859241 2.133031 3.096326 1.080967 0.000000 16 H 4.286801 2.126032 2.476665 1.080080 1.805774 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 -2.150134 0.664543 -0.169286 2 1 0 -2.430743 1.252983 0.692978 3 1 0 -1.885315 1.267686 -1.027579 4 6 0 -2.130634 -0.662842 -0.177719 5 1 0 -1.848767 -1.247305 -1.043502 6 1 0 -2.394627 -1.269047 0.677047 7 6 0 0.834145 -1.506067 0.507300 8 1 0 0.232262 -1.120376 1.317911 9 1 0 0.865772 -2.585475 0.479445 10 6 0 1.476988 -0.736350 -0.374214 11 1 0 2.066162 -1.189863 -1.177732 12 6 0 1.488040 0.731222 -0.373600 13 1 0 2.092613 1.176555 -1.170163 14 6 0 0.845361 1.509391 0.500403 15 1 0 0.229163 1.127318 1.302156 16 1 0 0.890884 2.588142 0.472134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1012176 2.2100069 1.6195286 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 134.4596355144 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000197 -0.002435 -0.001621 Ang= -0.34 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) = 0.721127492025E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0035 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 -0.000747819 0.000010335 -0.000271493 2 1 -0.000043717 0.000085914 -0.000028225 3 1 0.000191864 0.000133476 0.000181843 4 6 -0.000963995 0.000149761 -0.000332521 5 1 0.000215213 -0.000109935 0.000205810 6 1 -0.000044990 -0.000279637 0.000090878 7 6 0.000328464 -0.000481748 0.000247948 8 1 0.000137527 0.000354725 0.000147624 9 1 -0.000236011 0.000009065 -0.000271508 10 6 0.000671760 -0.000158993 -0.000013407 11 1 -0.000074968 -0.000013482 -0.000006210 12 6 0.000726388 0.000086748 -0.000321896 13 1 -0.000031593 0.000001804 -0.000008718 14 6 0.000145792 0.000194160 0.000206936 15 1 0.000019231 0.000036808 0.000241349 16 1 -0.000293146 -0.000019000 -0.000068410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963995 RMS 0.000290652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657114 RMS 0.000160146 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -7.58D-04 DEPred=-5.74D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.14D-01 DXNew= 4.0363D+00 1.8420D+00 Trust test= 1.32D+00 RLast= 6.14D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00174 0.00725 0.00963 0.01008 Eigenvalues --- 0.01201 0.01324 0.01487 0.01607 0.01871 Eigenvalues --- 0.02087 0.02202 0.02430 0.02619 0.03080 Eigenvalues --- 0.03256 0.03467 0.04111 0.04438 0.05368 Eigenvalues --- 0.05455 0.05866 0.06329 0.07699 0.08343 Eigenvalues --- 0.10600 0.10733 0.11944 0.20719 0.21592 Eigenvalues --- 0.24856 0.26068 0.26458 0.26996 0.27203 Eigenvalues --- 0.27329 0.27679 0.27899 0.44296 0.59939 Eigenvalues --- 0.61195 0.84857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.94309075D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66129 -0.71711 0.05582 Iteration 1 RMS(Cart)= 0.04316457 RMS(Int)= 0.00154886 Iteration 2 RMS(Cart)= 0.00111485 RMS(Int)= 0.00026944 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00026943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04274 0.00004 0.00023 0.00013 0.00036 2.04310 R2 2.04456 -0.00001 0.00002 0.00012 0.00013 2.04469 R3 2.50871 0.00027 0.00319 -0.00342 0.00003 2.50874 R4 6.01611 0.00045 0.16723 0.02689 0.19398 6.21010 R5 5.35842 0.00008 0.14210 0.01077 0.15307 5.51149 R6 2.04460 -0.00003 -0.00022 0.00014 -0.00008 2.04452 R7 2.04213 0.00010 0.00029 0.00018 0.00038 2.04251 R8 5.96693 0.00058 0.16614 0.03121 0.19730 6.16423 R9 5.35481 0.00012 0.14238 0.01346 0.15617 5.51097 R10 5.11741 0.00013 0.20374 0.01502 0.21881 5.33622 R11 2.04240 0.00028 0.00065 0.00004 0.00044 2.04284 R12 2.04134 -0.00001 -0.00028 -0.00002 -0.00030 2.04104 R13 2.52318 0.00040 0.00269 -0.00239 0.00018 2.52335 R14 2.06875 -0.00004 -0.00001 -0.00027 -0.00028 2.06847 R15 2.77339 0.00026 -0.00384 0.00400 -0.00010 2.77329 R16 2.06866 -0.00001 -0.00008 -0.00023 -0.00030 2.06836 R17 2.52295 0.00066 0.00305 -0.00181 0.00108 2.52403 R18 2.04273 0.00019 0.00086 -0.00011 0.00050 2.04323 R19 2.04106 -0.00003 -0.00016 0.00020 0.00003 2.04109 A1 1.97454 -0.00009 0.00341 -0.00375 -0.00016 1.97438 A2 2.15696 -0.00001 -0.00296 0.00240 -0.00058 2.15638 A3 1.50274 0.00005 0.02744 0.00322 0.03073 1.53347 A4 1.28184 0.00007 0.03588 0.00497 0.04064 1.32247 A5 2.15168 0.00010 -0.00043 0.00135 0.00074 2.15242 A6 1.35782 -0.00005 -0.00989 -0.00754 -0.01796 1.33986 A7 1.68635 -0.00006 -0.01980 -0.00967 -0.02941 1.65695 A8 1.82643 -0.00009 -0.01125 -0.00146 -0.01221 1.81422 A9 1.72557 -0.00010 -0.00890 -0.00033 -0.00923 1.71634 A10 2.15200 0.00010 -0.00026 0.00076 0.00037 2.15238 A11 2.15589 -0.00002 -0.00307 0.00356 0.00021 2.15610 A12 1.85400 0.00002 -0.00613 -0.00050 -0.00613 1.84787 A13 1.74197 -0.00002 -0.00432 0.00149 -0.00254 1.73943 A14 1.97529 -0.00008 0.00335 -0.00432 -0.00058 1.97471 A15 1.35383 -0.00012 -0.01265 -0.01046 -0.02364 1.33019 A16 1.68897 -0.00011 -0.02242 -0.01289 -0.03531 1.65366 A17 1.47864 -0.00002 0.02671 -0.00019 0.02656 1.50520 A18 1.86371 -0.00015 -0.00962 -0.00639 -0.01563 1.84808 A19 1.72631 0.00031 0.01598 0.00710 0.02297 1.74928 A20 1.97385 0.00004 0.00120 0.00031 0.00116 1.97502 A21 2.16224 0.00006 -0.00304 0.00074 -0.00200 2.16024 A22 2.14709 -0.00010 0.00185 -0.00105 0.00084 2.14792 A23 1.92103 0.00015 0.01005 0.00926 0.01910 1.94013 A24 2.10004 0.00004 0.00058 0.00004 0.00078 2.10082 A25 2.18929 -0.00013 -0.00101 -0.00032 -0.00165 2.18764 A26 1.99381 0.00010 0.00046 0.00029 0.00090 1.99471 A27 1.99397 0.00012 0.00038 0.00021 0.00077 1.99474 A28 2.18890 -0.00021 -0.00078 -0.00020 -0.00136 2.18754 A29 2.10029 0.00010 0.00043 -0.00001 0.00060 2.10089 A30 1.73204 0.00036 0.01725 0.00807 0.02528 1.75732 A31 1.87465 -0.00028 -0.01046 -0.00570 -0.01599 1.85867 A32 2.15788 0.00013 -0.00181 0.00287 0.00086 2.15874 A33 2.14685 -0.00003 0.00059 -0.00026 0.00042 2.14727 A34 1.97845 -0.00011 0.00123 -0.00261 -0.00128 1.97717 D1 -3.14139 0.00009 -0.00577 0.00714 0.00126 -3.14013 D2 0.00096 -0.00002 0.00286 -0.00512 -0.00231 -0.00135 D3 -1.64774 -0.00001 -0.02524 -0.00577 -0.03133 -1.67907 D4 -1.31098 -0.00002 -0.03716 -0.00759 -0.04432 -1.35530 D5 -0.00040 0.00000 0.00036 0.00110 0.00145 0.00105 D6 -3.14124 -0.00012 0.00899 -0.01116 -0.00211 3.13983 D7 1.49324 -0.00011 -0.01911 -0.01181 -0.03114 1.46211 D8 1.83001 -0.00012 -0.03103 -0.01363 -0.04412 1.78588 D9 -1.48131 0.00010 0.01967 0.01090 0.03081 -1.45050 D10 1.66104 -0.00002 0.02830 -0.00136 0.02724 1.68828 D11 0.01234 -0.00001 0.00020 -0.00201 -0.00178 0.01056 D12 0.34910 -0.00002 -0.01172 -0.00383 -0.01477 0.33433 D13 -1.81563 0.00011 0.03165 0.01288 0.04406 -1.77157 D14 1.32671 -0.00001 0.04028 0.00062 0.04050 1.36721 D15 -0.32199 0.00001 0.01218 -0.00003 0.01148 -0.31051 D16 0.01478 0.00000 0.00026 -0.00185 -0.00151 0.01327 D17 3.00339 0.00003 -0.00075 0.00218 0.00159 3.00498 D18 -1.02825 0.00007 0.00442 0.00356 0.00804 -1.02021 D19 -1.27818 -0.00007 -0.00270 -0.00126 -0.00405 -1.28222 D20 0.97337 -0.00003 0.00247 0.00012 0.00240 0.97577 D21 0.84391 0.00004 -0.00414 -0.00104 -0.00483 0.83908 D22 3.09546 0.00007 0.00103 0.00034 0.00161 3.09707 D23 -3.11835 -0.00003 -0.00329 0.00553 0.00215 -3.11620 D24 -0.87448 -0.00005 0.00281 0.00514 0.00779 -0.86669 D25 -0.99908 0.00005 -0.00592 0.00420 -0.00147 -1.00055 D26 1.24479 0.00003 0.00018 0.00382 0.00416 1.24896 D27 1.01078 0.00000 -0.00721 0.00190 -0.00525 1.00553 D28 -3.02853 -0.00002 -0.00111 0.00151 0.00038 -3.02815 D29 1.00557 0.00016 0.00335 0.00274 0.00660 1.01218 D30 -1.37612 0.00032 0.00570 0.01072 0.01679 -1.35933 D31 1.76585 0.00030 0.01000 0.00348 0.01363 1.77948 D32 -2.03072 -0.00003 0.00020 -0.00351 -0.00379 -2.03451 D33 1.12139 -0.00018 -0.00283 -0.00524 -0.00864 1.11275 D34 -3.13466 0.00000 -0.00324 0.00136 -0.00152 -3.13618 D35 0.01745 -0.00015 -0.00627 -0.00037 -0.00638 0.01107 D36 0.00735 -0.00002 0.00148 -0.00658 -0.00499 0.00235 D37 -3.12373 -0.00018 -0.00155 -0.00832 -0.00985 -3.13358 D38 3.12077 0.00013 0.00262 -0.00084 0.00192 3.12269 D39 -0.01295 -0.00001 -0.00031 -0.00147 -0.00175 -0.01470 D40 -0.01087 -0.00002 -0.00025 -0.00248 -0.00267 -0.01355 D41 3.13859 -0.00015 -0.00318 -0.00312 -0.00635 3.13225 D42 -1.09902 0.00013 0.00194 0.00507 0.00754 -1.09148 D43 -0.01611 0.00016 0.00502 0.00121 0.00608 -0.01003 D44 3.12734 0.00021 0.00118 0.00601 0.00733 3.13467 D45 2.05089 -0.00002 -0.00115 0.00439 0.00366 2.05455 D46 3.13380 0.00001 0.00193 0.00053 0.00220 3.13600 D47 -0.00594 0.00006 -0.00191 0.00533 0.00345 -0.00249 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.173439 0.001800 NO RMS Displacement 0.043589 0.001200 NO Predicted change in Energy=-1.677323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210000 0.626866 -0.349822 2 1 0 -2.589796 1.208402 0.478721 3 1 0 -1.870137 1.236645 -1.176498 4 6 0 -2.163786 -0.699889 -0.354860 5 1 0 -1.781690 -1.278131 -1.185626 6 1 0 -2.500841 -1.312245 0.469545 7 6 0 0.861220 -1.490882 0.574712 8 1 0 0.182341 -1.114309 1.326996 9 1 0 0.906944 -2.569591 0.545521 10 6 0 1.572141 -0.709167 -0.241707 11 1 0 2.240168 -1.150784 -0.987919 12 6 0 1.555873 0.758303 -0.239259 13 1 0 2.223909 1.217211 -0.974870 14 6 0 0.815636 1.521323 0.569342 15 1 0 0.135311 1.125497 1.310651 16 1 0 0.837514 2.600880 0.543138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081162 0.000000 3 H 1.082004 1.805119 0.000000 4 C 1.327570 2.125540 2.124026 0.000000 5 H 2.123919 3.099344 2.516348 1.081911 0.000000 6 H 2.125112 2.522233 3.099047 1.080847 1.804974 7 C 3.843438 4.382335 4.238686 3.261967 3.182613 8 H 3.400986 3.714741 4.000892 2.916281 3.193357 9 H 4.553495 5.148289 5.016469 3.706191 3.448694 10 C 4.012638 4.638729 4.063164 3.737651 3.530282 11 H 4.834378 5.571835 4.757099 4.472011 4.028728 12 C 3.769788 4.231389 3.583961 3.996942 4.022686 13 H 4.516497 5.028395 4.099054 4.828203 4.723979 14 C 3.286242 3.420979 3.215956 3.829476 4.202732 15 H 2.916554 2.850472 3.196887 3.375175 3.960268 16 H 3.739178 3.699945 3.485636 4.550745 4.989547 6 7 8 9 10 6 H 0.000000 7 C 3.368445 0.000000 8 H 2.823804 1.081025 0.000000 9 H 3.633138 1.080072 1.803773 0.000000 10 C 4.178369 1.335301 2.134599 2.126827 0.000000 11 H 4.962604 2.111631 3.097550 2.478294 1.094586 12 C 4.609393 2.490768 2.801147 3.480211 1.467563 13 H 5.550473 3.404687 3.860385 4.287873 2.161773 14 C 4.363265 3.012555 2.814544 4.092002 2.491021 15 H 3.687729 2.813181 2.240360 3.851560 2.800051 16 H 5.144179 4.091952 3.853091 5.170937 3.480240 11 12 13 14 15 11 H 0.000000 12 C 2.161797 0.000000 13 H 2.368087 1.094528 0.000000 14 C 3.405071 1.335659 2.111944 0.000000 15 H 3.859443 2.134255 3.097459 1.081230 0.000000 16 H 4.287955 2.126799 2.478099 1.080096 1.805247 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 -2.229951 0.660425 -0.166375 2 1 0 -2.530340 1.247809 0.690164 3 1 0 -1.951146 1.264826 -1.019427 4 6 0 -2.204425 -0.666881 -0.173353 5 1 0 -1.901881 -1.251006 -1.032304 6 1 0 -2.480661 -1.273902 0.677205 7 6 0 0.875337 -1.503661 0.501401 8 1 0 0.267469 -1.116678 1.307227 9 1 0 0.902115 -2.582946 0.470040 10 6 0 1.527323 -0.732989 -0.372674 11 1 0 2.123900 -1.184842 -1.171449 12 6 0 1.533550 0.734560 -0.370981 13 1 0 2.144665 1.183128 -1.160484 14 6 0 0.875105 1.508888 0.495536 15 1 0 0.253177 1.123581 1.291654 16 1 0 0.911070 2.587982 0.466048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1172355 2.0775668 1.5462337 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 133.5639865607 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000169 -0.000932 -0.001287 Ang= -0.18 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) = 0.718672991962E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0035 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 -0.000500357 -0.000063944 -0.000095422 2 1 0.000027871 0.000061860 -0.000065668 3 1 0.000162894 0.000059045 0.000192499 4 6 -0.000379464 0.000222521 -0.000083133 5 1 0.000159147 -0.000095280 0.000135586 6 1 -0.000070715 -0.000185508 0.000026266 7 6 0.000044060 -0.000225244 0.000027088 8 1 0.000016178 0.000167466 0.000041797 9 1 -0.000061131 -0.000005475 -0.000104441 10 6 0.000366745 -0.000318627 -0.000001245 11 1 -0.000028277 -0.000018661 0.000000989 12 6 0.000106516 0.000583320 0.000221799 13 1 -0.000023410 0.000031095 0.000005953 14 6 0.000311666 -0.000168557 -0.000242133 15 1 -0.000002532 0.000006135 -0.000032506 16 1 -0.000129192 -0.000050148 -0.000027427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583320 RMS 0.000181186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385178 RMS 0.000091445 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -2.45D-04 DEPred=-1.68D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 4.0363D+00 1.3200D+00 Trust test= 1.46D+00 RLast= 4.40D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00171 0.00721 0.00967 0.01008 Eigenvalues --- 0.01202 0.01301 0.01487 0.01610 0.01870 Eigenvalues --- 0.02086 0.02192 0.02403 0.02615 0.03080 Eigenvalues --- 0.03194 0.03458 0.04091 0.04428 0.05339 Eigenvalues --- 0.05435 0.05856 0.06324 0.07699 0.08307 Eigenvalues --- 0.10606 0.10747 0.11920 0.20592 0.21441 Eigenvalues --- 0.24849 0.26066 0.26453 0.26991 0.27202 Eigenvalues --- 0.27328 0.27679 0.27902 0.44264 0.60008 Eigenvalues --- 0.61206 0.84937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-7.07574533D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.95057 -1.03397 0.15394 -0.07055 Iteration 1 RMS(Cart)= 0.04129692 RMS(Int)= 0.00033772 Iteration 2 RMS(Cart)= 0.00029399 RMS(Int)= 0.00020697 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04310 -0.00003 0.00032 -0.00049 -0.00017 2.04293 R2 2.04469 -0.00006 0.00013 -0.00029 -0.00016 2.04453 R3 2.50874 0.00008 -0.00031 0.00025 0.00010 2.50884 R4 6.21010 0.00026 0.17185 0.01023 0.18190 6.39200 R5 5.51149 -0.00007 0.13529 -0.00630 0.12921 5.64069 R6 2.04452 0.00000 -0.00007 0.00039 0.00032 2.04483 R7 2.04251 0.00008 0.00024 0.00044 0.00061 2.04312 R8 6.16423 0.00028 0.17502 0.00157 0.17650 6.34073 R9 5.51097 0.00001 0.13800 -0.00600 0.13227 5.64325 R10 5.33622 0.00004 0.19339 0.00632 0.19971 5.53593 R11 2.04284 0.00013 0.00026 0.00089 0.00102 2.04386 R12 2.04104 0.00001 -0.00024 0.00019 -0.00005 2.04099 R13 2.52335 0.00020 -0.00010 0.00078 0.00063 2.52398 R14 2.06847 -0.00001 -0.00025 -0.00012 -0.00037 2.06810 R15 2.77329 0.00039 0.00020 0.00093 0.00097 2.77426 R16 2.06836 -0.00001 -0.00027 0.00007 -0.00019 2.06816 R17 2.52403 -0.00021 0.00077 -0.00212 -0.00148 2.52254 R18 2.04323 0.00003 0.00039 0.00015 0.00041 2.04364 R19 2.04109 -0.00005 0.00007 -0.00028 -0.00021 2.04087 A1 1.97438 -0.00008 -0.00034 -0.00056 -0.00064 1.97374 A2 2.15638 0.00001 -0.00033 0.00122 0.00092 2.15730 A3 1.53347 0.00003 0.02736 0.00317 0.03048 1.56395 A4 1.32247 0.00006 0.03617 0.00307 0.03912 1.36160 A5 2.15242 0.00007 0.00069 -0.00066 -0.00028 2.15214 A6 1.33986 -0.00007 -0.01578 -0.00762 -0.02376 1.31610 A7 1.65695 -0.00009 -0.02595 -0.00892 -0.03481 1.62214 A8 1.81422 -0.00003 -0.01075 -0.00058 -0.01095 1.80327 A9 1.71634 -0.00005 -0.00807 0.00126 -0.00691 1.70943 A10 2.15238 0.00004 0.00029 0.00044 0.00054 2.15292 A11 2.15610 0.00003 0.00039 0.00030 0.00045 2.15655 A12 1.84787 0.00000 -0.00538 -0.00001 -0.00507 1.84280 A13 1.73943 -0.00001 -0.00205 -0.00090 -0.00282 1.73661 A14 1.97471 -0.00007 -0.00066 -0.00074 -0.00099 1.97371 A15 1.33019 -0.00006 -0.02100 -0.00278 -0.02413 1.30606 A16 1.65366 -0.00006 -0.03142 -0.00266 -0.03408 1.61958 A17 1.50520 0.00000 0.02350 0.00466 0.02817 1.53336 A18 1.84808 -0.00004 -0.01366 0.00145 -0.01192 1.83615 A19 1.74928 0.00018 0.02058 0.00427 0.02473 1.77400 A20 1.97502 0.00001 0.00089 0.00001 0.00055 1.97557 A21 2.16024 0.00004 -0.00154 0.00112 -0.00011 2.16013 A22 2.14792 -0.00005 0.00066 -0.00112 -0.00044 2.14748 A23 1.94013 0.00011 0.01734 0.00264 0.01982 1.95995 A24 2.10082 0.00003 0.00065 -0.00005 0.00072 2.10154 A25 2.18764 -0.00011 -0.00141 0.00042 -0.00126 2.18638 A26 1.99471 0.00008 0.00078 -0.00037 0.00055 1.99526 A27 1.99474 0.00008 0.00070 0.00005 0.00093 1.99568 A28 2.18754 -0.00008 -0.00118 -0.00047 -0.00201 2.18553 A29 2.10089 0.00000 0.00049 0.00041 0.00109 2.10198 A30 1.75732 0.00025 0.02269 0.00404 0.02666 1.78398 A31 1.85867 -0.00014 -0.01401 0.00042 -0.01350 1.84517 A32 2.15874 0.00006 0.00089 -0.00055 0.00021 2.15895 A33 2.14727 -0.00004 0.00031 0.00062 0.00104 2.14830 A34 1.97717 -0.00001 -0.00119 -0.00008 -0.00126 1.97592 D1 -3.14013 0.00007 0.00082 0.00363 0.00438 -3.13575 D2 -0.00135 0.00002 -0.00230 0.00628 0.00395 0.00260 D3 -1.67907 0.00001 -0.02809 0.00034 -0.02798 -1.70705 D4 -1.35530 0.00000 -0.03958 -0.00016 -0.03949 -1.39479 D5 0.00105 -0.00002 0.00149 -0.00212 -0.00063 0.00042 D6 3.13983 -0.00007 -0.00163 0.00052 -0.00106 3.13877 D7 1.46211 -0.00008 -0.02742 -0.00541 -0.03299 1.42912 D8 1.78588 -0.00009 -0.03891 -0.00591 -0.04450 1.74138 D9 -1.45050 0.00008 0.02728 0.00758 0.03498 -1.41552 D10 1.68828 0.00003 0.02416 0.01022 0.03455 1.72283 D11 0.01056 0.00002 -0.00163 0.00429 0.00262 0.01318 D12 0.33433 0.00001 -0.01312 0.00379 -0.00890 0.32544 D13 -1.77157 0.00011 0.03901 0.00815 0.04689 -1.72467 D14 1.36721 0.00006 0.03589 0.01079 0.04646 1.41368 D15 -0.31051 0.00005 0.01010 0.00486 0.01453 -0.29598 D16 0.01327 0.00004 -0.00139 0.00436 0.00302 0.01629 D17 3.00498 0.00005 0.00150 -0.00443 -0.00278 3.00220 D18 -1.02021 0.00006 0.00735 -0.00134 0.00610 -1.01411 D19 -1.28222 -0.00003 -0.00382 -0.00476 -0.00881 -1.29104 D20 0.97577 -0.00001 0.00203 -0.00167 0.00007 0.97584 D21 0.83908 0.00003 -0.00442 -0.00650 -0.01071 0.82837 D22 3.09707 0.00005 0.00143 -0.00341 -0.00182 3.09525 D23 -3.11620 0.00001 0.00211 -0.00418 -0.00211 -3.11831 D24 -0.86669 0.00002 0.00717 -0.00261 0.00446 -0.86223 D25 -1.00055 0.00004 -0.00113 -0.00422 -0.00506 -1.00561 D26 1.24896 0.00006 0.00393 -0.00265 0.00152 1.25048 D27 1.00553 -0.00002 -0.00467 -0.00588 -0.01053 0.99500 D28 -3.02815 -0.00001 0.00039 -0.00431 -0.00396 -3.03211 D29 1.01218 0.00009 0.00573 0.00486 0.01108 1.02326 D30 -1.35933 0.00013 0.01473 0.00107 0.01606 -1.34327 D31 1.77948 0.00017 0.01203 0.00384 0.01597 1.79544 D32 -2.03451 -0.00005 -0.00371 -0.00280 -0.00689 -2.04140 D33 1.11275 -0.00012 -0.00794 -0.00244 -0.01082 1.10192 D34 -3.13618 -0.00002 -0.00144 -0.00105 -0.00223 -3.13841 D35 0.01107 -0.00009 -0.00567 -0.00069 -0.00616 0.00491 D36 0.00235 0.00002 -0.00441 0.00200 -0.00232 0.00003 D37 -3.13358 -0.00005 -0.00864 0.00235 -0.00626 -3.13984 D38 3.12269 0.00007 0.00154 0.00058 0.00219 3.12488 D39 -0.01470 -0.00001 -0.00168 0.00111 -0.00057 -0.01527 D40 -0.01355 0.00000 -0.00246 0.00092 -0.00153 -0.01507 D41 3.13225 -0.00008 -0.00569 0.00145 -0.00429 3.12796 D42 -1.09148 0.00011 0.00705 0.00420 0.01168 -1.07980 D43 -0.01003 0.00008 0.00573 -0.00267 0.00289 -0.00713 D44 3.13467 0.00011 0.00645 -0.00007 0.00644 3.14111 D45 2.05455 0.00002 0.00365 0.00477 0.00876 2.06331 D46 3.13600 0.00000 0.00232 -0.00211 -0.00002 3.13598 D47 -0.00249 0.00002 0.00304 0.00049 0.00352 0.00103 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.164764 0.001800 NO RMS Displacement 0.041401 0.001200 NO Predicted change in Energy=-7.911831D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280194 0.626470 -0.349126 2 1 0 -2.676985 1.205827 0.472837 3 1 0 -1.922448 1.238936 -1.166106 4 6 0 -2.230014 -0.700183 -0.356217 5 1 0 -1.827120 -1.275902 -1.179091 6 1 0 -2.583948 -1.316066 0.458858 7 6 0 0.896456 -1.488991 0.571940 8 1 0 0.209586 -1.110118 1.316553 9 1 0 0.937471 -2.567808 0.540892 10 6 0 1.621776 -0.709136 -0.234075 11 1 0 2.298727 -1.151888 -0.971232 12 6 0 1.606018 0.758852 -0.232652 13 1 0 2.284209 1.217997 -0.958607 14 6 0 0.851903 1.519908 0.563582 15 1 0 0.161237 1.122824 1.294904 16 1 0 0.868131 2.599408 0.535607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.081921 1.804593 0.000000 4 C 1.327621 2.126027 2.123841 0.000000 5 H 2.124415 3.100019 2.516678 1.082080 0.000000 6 H 2.125689 2.523647 3.099375 1.081170 1.804793 7 C 3.926149 4.476756 4.290526 3.355370 3.244901 8 H 3.462547 3.795754 4.028303 2.986278 3.225508 9 H 4.620489 5.225825 5.058091 3.784942 3.502903 10 C 4.125828 4.758798 4.150325 3.853736 3.620658 11 H 4.951373 5.692264 4.855135 4.592578 4.132941 12 C 3.890210 4.363671 3.681290 4.105995 4.101513 13 H 4.642752 5.163586 4.211824 4.941709 4.813644 14 C 3.382499 3.544000 3.281432 3.908075 4.246249 15 H 2.984927 2.956043 3.226732 3.430399 3.978455 16 H 3.819318 3.809706 3.540346 4.613150 5.022211 6 7 8 9 10 6 H 0.000000 7 C 3.486532 0.000000 8 H 2.929486 1.081566 0.000000 9 H 3.738179 1.080043 1.804530 0.000000 10 C 4.305419 1.335635 2.135302 2.126854 0.000000 11 H 5.090445 2.112198 3.098422 2.478784 1.094391 12 C 4.726446 2.490711 2.800555 3.480229 1.468073 13 H 5.668301 3.405321 3.860120 4.288883 2.162777 14 C 4.456320 3.009240 2.810084 4.088675 2.489498 15 H 3.766059 2.807989 2.233570 3.846016 2.797683 16 H 5.220506 4.088658 3.847615 5.167684 3.479491 11 12 13 14 15 11 H 0.000000 12 C 2.162469 0.000000 13 H 2.369963 1.094425 0.000000 14 C 3.404034 1.334873 2.111803 0.000000 15 H 3.857272 2.133846 3.097480 1.081447 0.000000 16 H 4.288285 2.126581 2.479162 1.079984 1.804587 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 -2.303970 0.659537 -0.162103 2 1 0 -2.623218 1.244223 0.689333 3 1 0 -2.006031 1.267111 -1.006283 4 6 0 -2.273683 -0.667700 -0.172275 5 1 0 -1.948377 -1.248836 -1.025124 6 1 0 -2.568031 -1.278745 0.669695 7 6 0 0.906985 -1.501944 0.495477 8 1 0 0.289405 -1.113501 1.293909 9 1 0 0.929736 -2.581228 0.461994 10 6 0 1.574526 -0.732310 -0.368220 11 1 0 2.181915 -1.184484 -1.158352 12 6 0 1.580112 0.735752 -0.366648 13 1 0 2.202667 1.185357 -1.146421 14 6 0 0.905292 1.507288 0.488477 15 1 0 0.271643 1.119914 1.274580 16 1 0 0.934725 2.586452 0.458416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1373984 1.9641305 1.4810909 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 132.7752059612 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000201 -0.000293 -0.000306 Ang= -0.05 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) = 0.717590037195E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0035 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 0.000067755 -0.000250102 0.000055749 2 1 -0.000151001 -0.000002349 -0.000062217 3 1 0.000090046 0.000085985 0.000078714 4 6 -0.000233231 0.000201060 0.000075725 5 1 0.000065271 0.000006537 0.000128864 6 1 -0.000017960 -0.000035513 -0.000043368 7 6 0.000151729 0.000110617 -0.000172898 8 1 0.000093872 0.000032530 -0.000247927 9 1 -0.000007789 -0.000000506 0.000010098 10 6 -0.000079944 -0.000317573 0.000204872 11 1 0.000000494 -0.000035292 0.000009921 12 6 0.000503662 -0.000270313 -0.000245126 13 1 0.000021016 -0.000007467 0.000009021 14 6 -0.000538111 0.000419414 0.000218553 15 1 -0.000000206 0.000017220 -0.000071559 16 1 0.000034398 0.000045753 0.000051578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538111 RMS 0.000173372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000684684 RMS 0.000094313 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -1.08D-04 DEPred=-7.91D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 4.0363D+00 1.2056D+00 Trust test= 1.37D+00 RLast= 4.02D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00051 0.00173 0.00722 0.00966 0.01024 Eigenvalues --- 0.01181 0.01273 0.01486 0.01609 0.01867 Eigenvalues --- 0.02089 0.02181 0.02396 0.02617 0.03075 Eigenvalues --- 0.03143 0.03486 0.04107 0.04419 0.05317 Eigenvalues --- 0.05415 0.05841 0.06315 0.07702 0.08320 Eigenvalues --- 0.10611 0.10759 0.11904 0.20480 0.21345 Eigenvalues --- 0.24837 0.26065 0.26448 0.26989 0.27202 Eigenvalues --- 0.27327 0.27686 0.27918 0.44159 0.60541 Eigenvalues --- 0.61758 0.84940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.54047678D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67579 1.00454 -0.81786 0.26111 -0.12357 Iteration 1 RMS(Cart)= 0.01436501 RMS(Int)= 0.00017395 Iteration 2 RMS(Cart)= 0.00003676 RMS(Int)= 0.00017025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04293 0.00001 0.00027 -0.00017 0.00010 2.04303 R2 2.04453 0.00002 0.00014 -0.00001 0.00013 2.04467 R3 2.50884 -0.00013 -0.00057 0.00017 -0.00027 2.50857 R4 6.39200 0.00007 0.05328 0.00365 0.05679 6.44878 R5 5.64069 -0.00009 0.04628 -0.00932 0.03712 5.67781 R6 2.04483 -0.00008 -0.00015 0.00009 -0.00006 2.04478 R7 2.04312 -0.00006 -0.00014 -0.00004 -0.00024 2.04287 R8 6.34073 0.00015 0.05731 0.00290 0.06014 6.40087 R9 5.64325 -0.00007 0.04698 -0.00720 0.04003 5.68328 R10 5.53593 0.00003 0.06129 0.00237 0.06366 5.59959 R11 2.04386 -0.00011 -0.00031 0.00022 -0.00021 2.04366 R12 2.04099 0.00000 -0.00012 0.00008 -0.00004 2.04094 R13 2.52398 -0.00027 -0.00052 -0.00026 -0.00085 2.52314 R14 2.06810 0.00001 -0.00004 0.00002 -0.00001 2.06809 R15 2.77426 0.00017 0.00007 0.00040 0.00035 2.77460 R16 2.06816 0.00000 -0.00011 0.00004 -0.00007 2.06809 R17 2.52254 0.00068 0.00081 0.00015 0.00089 2.52343 R18 2.04364 -0.00007 0.00007 0.00035 0.00032 2.04396 R19 2.04087 0.00004 0.00015 -0.00012 0.00004 2.04091 A1 1.97374 -0.00003 -0.00018 -0.00030 -0.00031 1.97343 A2 2.15730 0.00001 -0.00034 0.00023 -0.00013 2.15717 A3 1.56395 0.00002 0.00816 0.00385 0.01203 1.57597 A4 1.36160 0.00003 0.01114 0.00452 0.01555 1.37715 A5 2.15214 0.00002 0.00055 0.00006 0.00044 2.15258 A6 1.31610 -0.00001 -0.00237 -0.00508 -0.00775 1.30835 A7 1.62214 -0.00004 -0.00547 -0.00560 -0.01101 1.61112 A8 1.80327 0.00000 -0.00342 -0.00039 -0.00351 1.79976 A9 1.70943 0.00002 -0.00294 -0.00027 -0.00326 1.70618 A10 2.15292 0.00005 -0.00005 -0.00004 -0.00025 2.15267 A11 2.15655 -0.00003 0.00030 0.00049 0.00059 2.15715 A12 1.84280 0.00006 -0.00182 0.00046 -0.00109 1.84171 A13 1.73661 0.00005 -0.00022 0.00138 0.00126 1.73787 A14 1.97371 -0.00002 -0.00021 -0.00045 -0.00035 1.97337 A15 1.30606 -0.00009 -0.00585 -0.00527 -0.01141 1.29465 A16 1.61958 -0.00012 -0.00951 -0.00581 -0.01530 1.60428 A17 1.53336 0.00002 0.00625 0.00454 0.01077 1.54413 A18 1.83615 0.00000 -0.00480 0.00156 -0.00299 1.83316 A19 1.77400 0.00013 0.00562 0.00339 0.00890 1.78290 A20 1.97557 0.00002 0.00026 -0.00012 -0.00017 1.97540 A21 2.16013 0.00002 -0.00073 0.00012 -0.00035 2.15977 A22 2.14748 -0.00004 0.00049 0.00000 0.00053 2.14801 A23 1.95995 0.00013 0.00528 0.00583 0.01096 1.97091 A24 2.10154 -0.00004 0.00014 0.00006 0.00032 2.10187 A25 2.18638 0.00000 -0.00044 0.00002 -0.00067 2.18571 A26 1.99526 0.00004 0.00031 -0.00008 0.00035 1.99561 A27 1.99568 0.00002 0.00017 -0.00050 -0.00021 1.99546 A28 2.18553 -0.00006 -0.00009 0.00081 0.00047 2.18600 A29 2.10198 0.00004 -0.00007 -0.00030 -0.00025 2.10172 A30 1.78398 0.00005 0.00645 0.00334 0.00972 1.79370 A31 1.84517 0.00005 -0.00455 0.00205 -0.00241 1.84276 A32 2.15895 -0.00001 0.00061 -0.00003 0.00049 2.15944 A33 2.14830 0.00003 -0.00019 -0.00033 -0.00048 2.14783 A34 1.97592 -0.00001 -0.00040 0.00036 -0.00001 1.97591 D1 -3.13575 -0.00002 -0.00130 -0.00005 -0.00142 -3.13716 D2 0.00260 -0.00003 -0.00300 0.00006 -0.00295 -0.00035 D3 -1.70705 -0.00008 -0.00962 -0.00616 -0.01595 -1.72300 D4 -1.39479 -0.00012 -0.01339 -0.00625 -0.01942 -1.41421 D5 0.00042 0.00000 0.00139 -0.00180 -0.00042 0.00000 D6 3.13877 -0.00001 -0.00030 -0.00169 -0.00195 3.13682 D7 1.42912 -0.00006 -0.00693 -0.00791 -0.01495 1.41416 D8 1.74138 -0.00010 -0.01069 -0.00800 -0.01842 1.72296 D9 -1.41552 0.00001 0.00637 0.00455 0.01106 -1.40446 D10 1.72283 0.00001 0.00467 0.00467 0.00953 1.73235 D11 0.01318 -0.00005 -0.00195 -0.00155 -0.00348 0.00970 D12 0.32544 -0.00009 -0.00572 -0.00165 -0.00694 0.31850 D13 -1.72467 0.00003 0.01017 0.00521 0.01514 -1.70953 D14 1.41368 0.00002 0.00847 0.00532 0.01361 1.42729 D15 -0.29598 -0.00003 0.00185 -0.00090 0.00061 -0.29537 D16 0.01629 -0.00007 -0.00192 -0.00100 -0.00286 0.01343 D17 3.00220 -0.00006 0.00195 0.00044 0.00252 3.00472 D18 -1.01411 0.00002 0.00304 0.00294 0.00606 -1.00805 D19 -1.29104 -0.00010 0.00011 -0.00035 -0.00037 -1.29141 D20 0.97584 -0.00001 0.00120 0.00215 0.00317 0.97901 D21 0.82837 -0.00008 0.00043 -0.00083 -0.00021 0.82816 D22 3.09525 0.00000 0.00152 0.00167 0.00333 3.09858 D23 -3.11831 -0.00004 0.00221 0.00123 0.00343 -3.11488 D24 -0.86223 -0.00002 0.00348 0.00377 0.00720 -0.85502 D25 -1.00561 -0.00002 0.00103 0.00027 0.00153 -1.00407 D26 1.25048 0.00000 0.00230 0.00280 0.00531 1.25578 D27 0.99500 -0.00003 0.00031 -0.00076 -0.00042 0.99457 D28 -3.03211 -0.00001 0.00158 0.00177 0.00335 -3.02876 D29 1.02326 0.00008 -0.00001 -0.00005 0.00034 1.02360 D30 -1.34327 0.00007 0.00413 0.00045 0.00483 -1.33844 D31 1.79544 0.00010 0.00260 0.00147 0.00419 1.79963 D32 -2.04140 -0.00007 -0.00054 -0.00378 -0.00463 -2.04602 D33 1.10192 -0.00009 -0.00193 -0.00249 -0.00478 1.09714 D34 -3.13841 -0.00002 -0.00035 0.00000 -0.00012 -3.13852 D35 0.00491 -0.00003 -0.00174 0.00128 -0.00027 0.00465 D36 0.00003 0.00002 -0.00203 0.00112 -0.00082 -0.00079 D37 -3.13984 0.00000 -0.00342 0.00240 -0.00097 -3.14081 D38 3.12488 0.00001 0.00013 -0.00217 -0.00196 3.12292 D39 -0.01527 -0.00003 -0.00104 -0.00175 -0.00277 -0.01804 D40 -0.01507 -0.00001 -0.00119 -0.00096 -0.00211 -0.01718 D41 3.12796 -0.00005 -0.00236 -0.00053 -0.00292 3.12504 D42 -1.07980 0.00012 0.00117 0.00418 0.00570 -1.07410 D43 -0.00713 0.00005 0.00318 -0.00136 0.00170 -0.00543 D44 3.14111 -0.00001 0.00200 -0.00121 0.00086 -3.14122 D45 2.06331 0.00008 -0.00007 0.00463 0.00485 2.06816 D46 3.13598 0.00001 0.00194 -0.00091 0.00085 3.13683 D47 0.00103 -0.00005 0.00076 -0.00076 0.00001 0.00104 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.059052 0.001800 NO RMS Displacement 0.014378 0.001200 NO Predicted change in Energy=-2.239170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302985 0.626810 -0.350028 2 1 0 -2.708234 1.208071 0.466516 3 1 0 -1.937737 1.237695 -1.164963 4 6 0 -2.252807 -0.699717 -0.353402 5 1 0 -1.842606 -1.277226 -1.171356 6 1 0 -2.612525 -1.313989 0.460184 7 6 0 0.909396 -1.489551 0.568400 8 1 0 0.218991 -1.110938 1.309711 9 1 0 0.949333 -2.568357 0.536348 10 6 0 1.638891 -0.709324 -0.232729 11 1 0 2.319646 -1.151174 -0.966910 12 6 0 1.622740 0.758840 -0.229242 13 1 0 2.306116 1.219005 -0.949611 14 6 0 0.861996 1.519299 0.562029 15 1 0 0.166278 1.121857 1.288600 16 1 0 0.878313 2.598829 0.534519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081127 0.000000 3 H 1.081992 1.804513 0.000000 4 C 1.327480 2.125873 2.124020 0.000000 5 H 2.124119 3.099780 2.516727 1.082049 0.000000 6 H 2.125784 2.523883 3.099601 1.081041 1.804452 7 C 3.954982 4.513844 4.306806 3.387194 3.262721 8 H 3.483513 3.828502 4.036280 3.007463 3.230097 9 H 4.644603 5.257764 5.071061 3.812765 3.518267 10 C 4.163821 4.802380 4.177585 3.893581 3.650255 11 H 4.991042 5.735881 4.885819 4.635465 4.169177 12 C 3.929802 4.409448 3.712395 4.142785 4.128168 13 H 4.685510 5.210494 4.249354 4.982041 4.846879 14 C 3.412550 3.585043 3.301561 3.932435 4.259114 15 H 3.004569 2.991000 3.234234 3.444746 3.980276 16 H 3.846029 3.847356 3.559643 4.633866 5.033608 6 7 8 9 10 6 H 0.000000 7 C 3.527954 0.000000 8 H 2.963176 1.081457 0.000000 9 H 3.777046 1.080021 1.804317 0.000000 10 C 4.349746 1.335187 2.134603 2.126728 0.000000 11 H 5.137063 2.111985 3.097963 2.479103 1.094386 12 C 4.765438 2.490050 2.799099 3.479920 1.468257 13 H 5.709343 3.404623 3.858660 4.288711 2.162767 14 C 4.484439 3.009230 2.809026 4.088670 2.490375 15 H 3.787000 2.808979 2.233516 3.846653 2.799332 16 H 5.244198 4.088638 3.846816 5.167674 3.480090 11 12 13 14 15 11 H 0.000000 12 C 2.162865 0.000000 13 H 2.370281 1.094388 0.000000 14 C 3.404971 1.335342 2.112040 0.000000 15 H 3.858885 2.134691 3.098053 1.081614 0.000000 16 H 4.288852 2.126749 2.478947 1.080003 1.804738 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 -2.328548 0.657779 -0.163315 2 1 0 -2.657996 1.244298 0.683027 3 1 0 -2.022907 1.263833 -1.005922 4 6 0 -2.296538 -0.669301 -0.169512 5 1 0 -1.962220 -1.252135 -1.017666 6 1 0 -2.596823 -1.278816 0.671302 7 6 0 0.919519 -1.501543 0.491878 8 1 0 0.297044 -1.113824 1.286704 9 1 0 0.942292 -2.580783 0.457700 10 6 0 1.591548 -0.731041 -0.366858 11 1 0 2.204143 -1.181863 -1.153730 12 6 0 1.595350 0.737207 -0.363460 13 1 0 2.223734 1.188282 -1.137638 14 6 0 0.911956 1.507673 0.486536 15 1 0 0.272616 1.119480 1.267843 16 1 0 0.940392 2.586891 0.456760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1443585 1.9285392 1.4598835 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 132.5191979865 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000061 -0.000511 Ang= -0.06 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) = 0.717353890271E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0035 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 0.000002721 -0.000039952 0.000085641 2 1 -0.000094705 -0.000001037 -0.000038608 3 1 0.000062289 0.000038306 0.000076200 4 6 -0.000017585 0.000071240 0.000050601 5 1 0.000083131 -0.000024392 0.000091028 6 1 -0.000120368 -0.000038006 -0.000006769 7 6 -0.000195659 -0.000227068 0.000096396 8 1 0.000018834 0.000029967 -0.000167297 9 1 0.000026241 -0.000027518 0.000022027 10 6 0.000171901 0.000153899 -0.000056693 11 1 0.000008055 -0.000001105 -0.000000926 12 6 0.000141497 -0.000002807 0.000052232 13 1 0.000018991 0.000008832 0.000014521 14 6 -0.000191884 0.000014799 -0.000071961 15 1 0.000056874 0.000021627 -0.000205281 16 1 0.000029666 0.000023215 0.000058889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227068 RMS 0.000088205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262950 RMS 0.000052774 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -2.36D-05 DEPred=-2.24D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 4.0363D+00 3.9697D-01 Trust test= 1.05D+00 RLast= 1.32D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00193 0.00722 0.00980 0.01021 Eigenvalues --- 0.01135 0.01256 0.01518 0.01605 0.01865 Eigenvalues --- 0.02093 0.02171 0.02421 0.02634 0.03093 Eigenvalues --- 0.03147 0.03483 0.04129 0.04413 0.05307 Eigenvalues --- 0.05406 0.05840 0.06333 0.07695 0.08327 Eigenvalues --- 0.10611 0.10766 0.12011 0.20508 0.21329 Eigenvalues --- 0.24840 0.26071 0.26453 0.27026 0.27204 Eigenvalues --- 0.27330 0.27720 0.27956 0.44297 0.60974 Eigenvalues --- 0.68558 0.84932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.50781779D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35408 -0.10669 -0.17880 -0.01466 -0.05393 Iteration 1 RMS(Cart)= 0.02420221 RMS(Int)= 0.00019288 Iteration 2 RMS(Cart)= 0.00009932 RMS(Int)= 0.00016642 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04303 0.00001 0.00004 0.00005 0.00009 2.04313 R2 2.04467 -0.00001 0.00002 0.00007 0.00008 2.04475 R3 2.50857 0.00001 0.00020 -0.00050 -0.00019 2.50839 R4 6.44878 0.00008 0.09266 0.00374 0.09623 6.54501 R5 5.67781 -0.00012 0.06775 -0.00966 0.05828 5.73609 R6 2.04478 -0.00002 0.00003 -0.00001 0.00003 2.04480 R7 2.04287 0.00003 0.00011 -0.00006 0.00000 2.04287 R8 6.40087 0.00008 0.09265 0.00456 0.09711 6.49798 R9 5.68328 -0.00008 0.06976 -0.00765 0.06236 5.74564 R10 5.59959 0.00002 0.10437 0.00319 0.10755 5.70714 R11 2.04366 -0.00008 0.00026 -0.00004 0.00014 2.04380 R12 2.04094 0.00003 -0.00007 0.00004 -0.00003 2.04091 R13 2.52314 0.00026 0.00009 0.00013 0.00017 2.52330 R14 2.06809 0.00001 -0.00011 0.00009 -0.00002 2.06807 R15 2.77460 0.00005 0.00003 0.00032 0.00023 2.77483 R16 2.06809 0.00001 -0.00010 0.00005 -0.00005 2.06805 R17 2.52343 0.00006 0.00028 -0.00025 -0.00005 2.52338 R18 2.04396 -0.00015 0.00032 -0.00028 -0.00001 2.04394 R19 2.04091 0.00002 -0.00005 0.00008 0.00003 2.04094 A1 1.97343 -0.00002 0.00002 -0.00044 -0.00017 1.97326 A2 2.15717 -0.00002 -0.00011 0.00023 0.00011 2.15728 A3 1.57597 0.00004 0.01626 0.00541 0.02163 1.59760 A4 1.37715 0.00007 0.02105 0.00571 0.02669 1.40384 A5 2.15258 0.00004 0.00009 0.00021 0.00006 2.15264 A6 1.30835 -0.00004 -0.01066 -0.00525 -0.01617 1.29219 A7 1.61112 -0.00007 -0.01618 -0.00612 -0.02229 1.58883 A8 1.79976 0.00001 -0.00575 -0.00004 -0.00551 1.79425 A9 1.70618 0.00000 -0.00425 0.00077 -0.00354 1.70264 A10 2.15267 0.00001 0.00004 0.00016 0.00002 2.15268 A11 2.15715 0.00000 0.00007 0.00015 0.00000 2.15715 A12 1.84171 0.00001 -0.00258 0.00030 -0.00205 1.83966 A13 1.73787 0.00002 -0.00079 0.00095 0.00025 1.73812 A14 1.97337 -0.00001 -0.00011 -0.00031 -0.00002 1.97335 A15 1.29465 -0.00003 -0.01267 -0.00558 -0.01850 1.27615 A16 1.60428 -0.00006 -0.01815 -0.00627 -0.02444 1.57984 A17 1.54413 0.00003 0.01490 0.00479 0.01966 1.56379 A18 1.83316 0.00003 -0.00587 0.00197 -0.00369 1.82947 A19 1.78290 0.00007 0.01220 0.00318 0.01526 1.79817 A20 1.97540 0.00002 0.00025 0.00015 0.00011 1.97551 A21 2.15977 -0.00002 -0.00054 0.00015 -0.00009 2.15968 A22 2.14801 0.00001 0.00029 -0.00030 -0.00002 2.14799 A23 1.97091 0.00011 0.01095 0.00676 0.01755 1.98846 A24 2.10187 0.00000 0.00039 -0.00053 -0.00002 2.10185 A25 2.18571 -0.00001 -0.00074 0.00101 0.00004 2.18574 A26 1.99561 0.00000 0.00036 -0.00049 -0.00002 1.99560 A27 1.99546 0.00002 0.00024 -0.00019 0.00018 1.99564 A28 2.18600 -0.00003 -0.00049 0.00042 -0.00033 2.18567 A29 2.10172 0.00001 0.00025 -0.00023 0.00015 2.10188 A30 1.79370 0.00012 0.01324 0.00421 0.01736 1.81106 A31 1.84276 0.00001 -0.00615 0.00219 -0.00391 1.83885 A32 2.15944 -0.00001 0.00013 0.00011 0.00019 2.15963 A33 2.14783 -0.00001 0.00016 -0.00012 0.00004 2.14787 A34 1.97591 0.00002 -0.00029 0.00002 -0.00023 1.97568 D1 -3.13716 0.00000 0.00012 0.00025 0.00032 -3.13685 D2 -0.00035 0.00001 0.00003 0.00002 0.00003 -0.00032 D3 -1.72300 -0.00003 -0.01688 -0.00629 -0.02331 -1.74632 D4 -1.41421 -0.00006 -0.02287 -0.00675 -0.02944 -1.44365 D5 0.00000 0.00000 -0.00016 0.00074 0.00057 0.00057 D6 3.13682 0.00001 -0.00026 0.00051 0.00029 3.13710 D7 1.41416 -0.00003 -0.01717 -0.00580 -0.02306 1.39110 D8 1.72296 -0.00005 -0.02315 -0.00627 -0.02919 1.69377 D9 -1.40446 0.00004 0.01632 0.00705 0.02346 -1.38100 D10 1.73235 0.00005 0.01623 0.00683 0.02318 1.75553 D11 0.00970 0.00001 -0.00068 0.00051 -0.00017 0.00953 D12 0.31850 -0.00001 -0.00667 0.00005 -0.00630 0.31220 D13 -1.70953 0.00008 0.02265 0.00762 0.03008 -1.67945 D14 1.42729 0.00009 0.02255 0.00739 0.02980 1.45709 D15 -0.29537 0.00005 0.00564 0.00108 0.00645 -0.28892 D16 0.01343 0.00003 -0.00034 0.00061 0.00032 0.01375 D17 3.00472 -0.00002 0.00024 -0.00165 -0.00128 3.00344 D18 -1.00805 0.00004 0.00459 0.00170 0.00642 -1.00162 D19 -1.29141 -0.00005 -0.00283 -0.00310 -0.00616 -1.29757 D20 0.97901 0.00001 0.00151 0.00026 0.00154 0.98055 D21 0.82816 -0.00002 -0.00342 -0.00344 -0.00670 0.82146 D22 3.09858 0.00004 0.00093 -0.00009 0.00100 3.09958 D23 -3.11488 -0.00001 0.00055 0.00004 0.00057 -3.11431 D24 -0.85502 0.00005 0.00443 0.00235 0.00677 -0.84825 D25 -1.00407 0.00000 -0.00133 -0.00070 -0.00177 -1.00584 D26 1.25578 0.00006 0.00255 0.00161 0.00443 1.26022 D27 0.99457 -0.00002 -0.00375 -0.00169 -0.00547 0.98910 D28 -3.02876 0.00004 0.00014 0.00062 0.00073 -3.02803 D29 1.02360 0.00004 0.00358 0.00124 0.00525 1.02885 D30 -1.33844 0.00003 0.00726 0.00084 0.00830 -1.33015 D31 1.79963 0.00007 0.00721 0.00077 0.00804 1.80767 D32 -2.04602 -0.00007 -0.00359 -0.00464 -0.00853 -2.05456 D33 1.09714 -0.00008 -0.00520 -0.00340 -0.00894 1.08820 D34 -3.13852 -0.00001 -0.00099 0.00055 -0.00022 -3.13874 D35 0.00465 -0.00002 -0.00260 0.00179 -0.00063 0.00402 D36 -0.00079 0.00003 -0.00105 0.00048 -0.00050 -0.00129 D37 -3.14081 0.00002 -0.00266 0.00172 -0.00091 3.14147 D38 3.12292 0.00000 0.00020 -0.00232 -0.00205 3.12087 D39 -0.01804 -0.00002 -0.00127 -0.00120 -0.00246 -0.02050 D40 -0.01718 -0.00001 -0.00132 -0.00114 -0.00244 -0.01962 D41 3.12504 -0.00003 -0.00279 -0.00003 -0.00285 3.12219 D42 -1.07410 0.00009 0.00559 0.00463 0.01056 -1.06354 D43 -0.00543 0.00003 0.00219 -0.00075 0.00129 -0.00415 D44 -3.14122 -0.00002 0.00247 -0.00186 0.00067 -3.14055 D45 2.06816 0.00007 0.00404 0.00581 0.01013 2.07829 D46 3.13683 0.00001 0.00064 0.00043 0.00086 3.13768 D47 0.00104 -0.00004 0.00092 -0.00068 0.00024 0.00128 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.099903 0.001800 NO RMS Displacement 0.024229 0.001200 NO Predicted change in Energy=-2.796298D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341873 0.626882 -0.347944 2 1 0 -2.761101 1.207641 0.461936 3 1 0 -1.964292 1.238415 -1.156809 4 6 0 -2.290067 -0.699484 -0.350703 5 1 0 -1.865607 -1.276377 -1.161805 6 1 0 -2.662328 -1.314326 0.456786 7 6 0 0.929079 -1.489756 0.563861 8 1 0 0.231074 -1.111205 1.298160 9 1 0 0.968609 -2.568543 0.531231 10 6 0 1.667443 -0.709273 -0.228998 11 1 0 2.355803 -1.150955 -0.956139 12 6 0 1.651523 0.759014 -0.225131 13 1 0 2.344193 1.219499 -0.936324 14 6 0 0.880252 1.518925 0.556373 15 1 0 0.175677 1.121187 1.274186 16 1 0 0.896422 2.598486 0.529387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081175 0.000000 3 H 1.082036 1.804492 0.000000 4 C 1.327380 2.125884 2.124003 0.000000 5 H 2.124051 3.099805 2.516732 1.082062 0.000000 6 H 2.125693 2.523906 3.099585 1.081040 1.804451 7 C 4.001334 4.572064 4.333038 3.438584 3.291462 8 H 3.514351 3.876780 4.045642 3.040463 3.236477 9 H 4.684333 5.308022 5.093556 3.858777 3.545256 10 C 4.227774 4.874828 4.224195 3.959393 3.697861 11 H 5.059522 5.810044 4.940908 4.706855 4.228277 12 C 3.997468 4.488271 3.764567 4.204654 4.170177 13 H 4.759895 5.293326 4.314164 5.049932 4.899250 14 C 3.463470 3.655854 3.332433 3.974299 4.278504 15 H 3.035408 3.048260 3.240825 3.469150 3.981106 16 H 3.891463 3.913627 3.588417 4.669569 5.050099 6 7 8 9 10 6 H 0.000000 7 C 3.597283 0.000000 8 H 3.020090 1.081531 0.000000 9 H 3.842174 1.080003 1.804431 0.000000 10 C 4.425303 1.335275 2.134694 2.126782 0.000000 11 H 5.215811 2.112043 3.098051 2.479139 1.094375 12 C 4.834569 2.490261 2.799252 3.480099 1.468378 13 H 5.781546 3.404873 3.858804 4.288963 2.162975 14 C 4.537301 3.009087 2.808783 4.088500 2.490250 15 H 3.828072 2.808772 2.233208 3.846404 2.799198 16 H 5.289619 4.088518 3.846493 5.167533 3.480070 11 12 13 14 15 11 H 0.000000 12 C 2.162953 0.000000 13 H 2.370565 1.094365 0.000000 14 C 3.404879 1.335317 2.112089 0.000000 15 H 3.858747 2.134769 3.098141 1.081609 0.000000 16 H 4.288926 2.126765 2.479103 1.080019 1.804609 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 -2.369462 0.656569 -0.162188 2 1 0 -2.715380 1.242176 0.678255 3 1 0 -2.049998 1.263682 -0.998944 4 6 0 -2.334704 -0.670342 -0.168352 5 1 0 -1.983619 -1.252149 -1.010433 6 1 0 -2.649015 -1.280830 0.666609 7 6 0 0.936992 -1.501414 0.486772 8 1 0 0.304635 -1.114462 1.274237 9 1 0 0.960239 -2.580597 0.451678 10 6 0 1.619458 -0.729904 -0.362917 11 1 0 2.241979 -1.179864 -1.142442 12 6 0 1.622339 0.738465 -0.358590 13 1 0 2.261760 1.190539 -1.123053 14 6 0 0.925514 1.507646 0.481569 15 1 0 0.275543 1.118460 1.253547 16 1 0 0.953036 2.586931 0.452790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1576189 1.8711451 1.4252471 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 132.1020949149 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000156 0.000223 -0.000371 Ang= -0.05 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) = 0.717062526163E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0035 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 0.000049881 0.000101298 0.000094949 2 1 -0.000097675 -0.000017591 -0.000044073 3 1 0.000062913 0.000028499 0.000077358 4 6 0.000085259 -0.000029133 0.000083232 5 1 0.000065806 -0.000029645 0.000072710 6 1 -0.000127329 -0.000045613 0.000002816 7 6 -0.000191967 -0.000092221 0.000008587 8 1 0.000030121 0.000004241 -0.000196302 9 1 0.000041242 -0.000030803 0.000043478 10 6 0.000092027 0.000134553 -0.000005355 11 1 0.000012436 -0.000000921 0.000001550 12 6 0.000094317 -0.000101769 0.000073884 13 1 0.000015997 0.000000604 0.000008879 14 6 -0.000191823 0.000043202 -0.000048268 15 1 0.000022062 0.000010582 -0.000231298 16 1 0.000036733 0.000024716 0.000057854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231298 RMS 0.000082889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155460 RMS 0.000046910 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -2.91D-05 DEPred=-2.80D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 4.0363D+00 6.5910D-01 Trust test= 1.04D+00 RLast= 2.20D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00186 0.00724 0.00967 0.00998 Eigenvalues --- 0.01128 0.01251 0.01517 0.01607 0.01864 Eigenvalues --- 0.02088 0.02166 0.02432 0.02620 0.03084 Eigenvalues --- 0.03134 0.03467 0.04112 0.04407 0.05295 Eigenvalues --- 0.05393 0.05832 0.06318 0.07698 0.08333 Eigenvalues --- 0.10611 0.10769 0.11979 0.20377 0.21219 Eigenvalues --- 0.24830 0.26069 0.26456 0.27015 0.27199 Eigenvalues --- 0.27329 0.27714 0.27950 0.44335 0.61042 Eigenvalues --- 0.66633 0.84913 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.84367852D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.71742 -1.26256 -0.44602 -0.06024 0.05139 Iteration 1 RMS(Cart)= 0.04888508 RMS(Int)= 0.00095359 Iteration 2 RMS(Cart)= 0.00073122 RMS(Int)= 0.00028822 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00028822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04313 0.00000 0.00018 -0.00015 0.00004 2.04316 R2 2.04475 -0.00002 0.00020 -0.00012 0.00008 2.04483 R3 2.50839 0.00011 -0.00045 0.00042 0.00006 2.50845 R4 6.54501 0.00004 0.18273 0.00426 0.18651 6.73152 R5 5.73609 -0.00014 0.11025 -0.01068 0.09999 5.83608 R6 2.04480 -0.00001 0.00002 0.00010 0.00013 2.04493 R7 2.04287 0.00004 -0.00013 0.00031 0.00013 2.04300 R8 6.49798 0.00003 0.18556 0.00223 0.18753 6.68551 R9 5.74564 -0.00009 0.11846 -0.00685 0.11208 5.85772 R10 5.70714 0.00002 0.20419 0.00658 0.21070 5.91785 R11 2.04380 -0.00011 0.00013 -0.00021 -0.00004 2.04375 R12 2.04091 0.00003 -0.00006 0.00015 0.00008 2.04099 R13 2.52330 0.00012 -0.00010 -0.00021 -0.00038 2.52292 R14 2.06807 0.00001 -0.00003 0.00004 0.00001 2.06808 R15 2.77483 -0.00002 0.00057 -0.00031 0.00016 2.77499 R16 2.06805 0.00000 -0.00010 0.00010 0.00001 2.06806 R17 2.52338 0.00006 0.00025 -0.00003 0.00019 2.52357 R18 2.04394 -0.00016 0.00010 0.00018 0.00048 2.04442 R19 2.04094 0.00002 0.00006 -0.00005 0.00001 2.04095 A1 1.97326 -0.00001 -0.00042 0.00037 0.00057 1.97383 A2 2.15728 -0.00001 0.00016 -0.00020 -0.00014 2.15714 A3 1.59760 0.00004 0.04130 0.00550 0.04659 1.64418 A4 1.40384 0.00007 0.05117 0.00621 0.05747 1.46131 A5 2.15264 0.00002 0.00026 -0.00016 -0.00043 2.15221 A6 1.29219 -0.00003 -0.03057 -0.00523 -0.03593 1.25625 A7 1.58883 -0.00006 -0.04210 -0.00597 -0.04820 1.54063 A8 1.79425 -0.00001 -0.01053 -0.00059 -0.01089 1.78335 A9 1.70264 -0.00001 -0.00714 -0.00033 -0.00763 1.69501 A10 2.15268 0.00001 -0.00010 0.00006 -0.00048 2.15220 A11 2.15715 0.00000 0.00026 0.00002 -0.00015 2.15699 A12 1.83966 0.00000 -0.00375 0.00042 -0.00322 1.83644 A13 1.73812 0.00002 0.00111 0.00108 0.00217 1.74029 A14 1.97335 -0.00001 -0.00017 -0.00007 0.00064 1.97399 A15 1.27615 -0.00003 -0.03596 -0.00524 -0.04130 1.23486 A16 1.57984 -0.00006 -0.04742 -0.00578 -0.05327 1.52657 A17 1.56379 0.00003 0.03755 0.00621 0.04359 1.60738 A18 1.82947 0.00003 -0.00701 0.00125 -0.00560 1.82387 A19 1.79817 0.00007 0.02930 0.00377 0.03277 1.83094 A20 1.97551 0.00001 0.00006 -0.00016 -0.00057 1.97494 A21 2.15968 -0.00001 -0.00022 0.00021 0.00063 2.16031 A22 2.14799 0.00000 0.00016 -0.00004 -0.00006 2.14793 A23 1.98846 0.00010 0.03431 0.00520 0.03923 2.02769 A24 2.10185 0.00000 0.00008 0.00006 0.00033 2.10218 A25 2.18574 0.00000 -0.00017 -0.00004 -0.00059 2.18515 A26 1.99560 0.00000 0.00009 -0.00002 0.00026 1.99586 A27 1.99564 0.00000 0.00017 -0.00041 -0.00006 1.99558 A28 2.18567 0.00000 -0.00030 0.00067 0.00001 2.18568 A29 2.10188 0.00000 0.00013 -0.00026 0.00004 2.10192 A30 1.81106 0.00009 0.03318 0.00360 0.03652 1.84758 A31 1.83885 0.00002 -0.00711 0.00179 -0.00536 1.83349 A32 2.15963 -0.00003 0.00051 -0.00029 0.00038 2.16001 A33 2.14787 0.00000 -0.00015 0.00001 -0.00042 2.14745 A34 1.97568 0.00002 -0.00035 0.00027 0.00003 1.97571 D1 -3.13685 -0.00001 -0.00013 -0.00125 -0.00139 -3.13824 D2 -0.00032 0.00001 -0.00113 0.00085 -0.00026 -0.00058 D3 -1.74632 -0.00004 -0.04593 -0.00731 -0.05321 -1.79953 D4 -1.44365 -0.00006 -0.05747 -0.00757 -0.06497 -1.50862 D5 0.00057 0.00000 0.00071 -0.00153 -0.00081 -0.00024 D6 3.13710 0.00001 -0.00029 0.00058 0.00032 3.13742 D7 1.39110 -0.00004 -0.04510 -0.00758 -0.05263 1.33847 D8 1.69377 -0.00006 -0.05663 -0.00784 -0.06439 1.62938 D9 -1.38100 0.00003 0.04404 0.00514 0.04914 -1.33186 D10 1.75553 0.00004 0.04304 0.00725 0.05027 1.80580 D11 0.00953 0.00000 -0.00176 -0.00091 -0.00268 0.00685 D12 0.31220 -0.00003 -0.01330 -0.00117 -0.01444 0.29776 D13 -1.67945 0.00007 0.05671 0.00598 0.06272 -1.61673 D14 1.45709 0.00008 0.05570 0.00809 0.06385 1.52093 D15 -0.28892 0.00004 0.01090 -0.00007 0.01090 -0.27802 D16 0.01375 0.00001 -0.00064 -0.00033 -0.00086 0.01289 D17 3.00344 -0.00004 -0.00115 -0.00030 -0.00123 3.00221 D18 -1.00162 0.00003 0.01343 0.00277 0.01669 -0.98493 D19 -1.29757 -0.00006 -0.01062 -0.00107 -0.01237 -1.30994 D20 0.98055 0.00001 0.00396 0.00200 0.00555 0.98611 D21 0.82146 -0.00004 -0.01145 -0.00160 -0.01302 0.80844 D22 3.09958 0.00003 0.00313 0.00146 0.00491 3.10448 D23 -3.11431 -0.00001 0.00241 0.00052 0.00294 -3.11137 D24 -0.84825 0.00005 0.01454 0.00315 0.01794 -0.83031 D25 -1.00584 0.00000 -0.00231 -0.00023 -0.00204 -1.00788 D26 1.26022 0.00006 0.00983 0.00240 0.01297 1.27319 D27 0.98910 -0.00002 -0.00941 -0.00163 -0.01130 0.97780 D28 -3.02803 0.00004 0.00272 0.00100 0.00370 -3.02432 D29 1.02885 0.00003 0.00893 0.00047 0.01024 1.03909 D30 -1.33015 0.00002 0.01572 0.00068 0.01659 -1.31356 D31 1.80767 0.00007 0.01515 0.00231 0.01744 1.82511 D32 -2.05456 -0.00006 -0.01663 -0.00357 -0.02061 -2.07516 D33 1.08820 -0.00006 -0.01719 -0.00264 -0.02028 1.06792 D34 -3.13874 -0.00002 -0.00037 -0.00049 -0.00053 -3.13927 D35 0.00402 -0.00001 -0.00093 0.00044 -0.00020 0.00381 D36 -0.00129 0.00004 -0.00099 0.00130 0.00040 -0.00089 D37 3.14147 0.00004 -0.00155 0.00222 0.00073 -3.14099 D38 3.12087 -0.00001 -0.00450 -0.00208 -0.00649 3.11437 D39 -0.02050 -0.00002 -0.00540 -0.00142 -0.00680 -0.02730 D40 -0.01962 -0.00001 -0.00503 -0.00120 -0.00619 -0.02581 D41 3.12219 -0.00002 -0.00593 -0.00054 -0.00649 3.11570 D42 -1.06354 0.00008 0.02045 0.00439 0.02537 -1.03817 D43 -0.00415 0.00001 0.00270 -0.00226 0.00014 -0.00401 D44 -3.14055 -0.00003 0.00122 -0.00121 0.00012 -3.14042 D45 2.07829 0.00007 0.01950 0.00510 0.02505 2.10334 D46 3.13768 -0.00001 0.00174 -0.00156 -0.00018 3.13750 D47 0.00128 -0.00004 0.00027 -0.00050 -0.00020 0.00109 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.203801 0.001800 NO RMS Displacement 0.049124 0.001200 NO Predicted change in Energy=-2.586748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418365 0.627262 -0.342341 2 1 0 -2.868948 1.208046 0.450533 3 1 0 -2.012480 1.238172 -1.137915 4 6 0 -2.363498 -0.699018 -0.341223 5 1 0 -1.908652 -1.275685 -1.135940 6 1 0 -2.764182 -1.313501 0.452920 7 6 0 0.967302 -1.490060 0.551071 8 1 0 0.252386 -1.112763 1.269543 9 1 0 1.007193 -2.568864 0.517971 10 6 0 1.724807 -0.709025 -0.222614 11 1 0 2.430161 -1.149768 -0.933872 12 6 0 1.709436 0.759344 -0.216012 13 1 0 2.423497 1.220963 -0.904974 14 6 0 0.914979 1.518020 0.543319 15 1 0 0.188461 1.119386 1.238796 16 1 0 0.932708 2.597621 0.518805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081195 0.000000 3 H 1.082078 1.804885 0.000000 4 C 1.327414 2.125852 2.123826 0.000000 5 H 2.123868 3.099675 2.516002 1.082130 0.000000 6 H 2.125697 2.523724 3.099492 1.081111 1.804948 7 C 4.091941 4.691130 4.378930 3.537820 3.341120 8 H 3.571942 3.974878 4.056152 3.099774 3.237743 9 H 4.763381 5.412398 5.133605 3.949188 3.593033 10 C 4.354982 5.023034 4.312385 4.090037 3.789102 11 H 5.197687 5.962920 5.047866 4.851141 4.345340 12 C 4.131846 4.648356 3.864174 4.327966 4.251844 13 H 4.910465 5.463290 4.442122 5.188397 5.005409 14 C 3.562166 3.797735 3.387458 4.055376 4.312493 15 H 3.088320 3.158634 3.241451 3.509351 3.971602 16 H 3.981655 4.048230 3.642382 4.740511 5.080749 6 7 8 9 10 6 H 0.000000 7 C 3.736948 0.000000 8 H 3.131589 1.081508 0.000000 9 H 3.975353 1.080048 1.804113 0.000000 10 C 4.579602 1.335073 2.134845 2.126603 0.000000 11 H 5.378772 2.112063 3.098243 2.479217 1.094379 12 C 4.975682 2.489779 2.799045 3.479777 1.468464 13 H 5.931222 3.404441 3.858565 4.288762 2.163015 14 C 4.643480 3.008545 2.808460 4.088002 2.490422 15 H 3.905719 2.808695 2.233276 3.846179 2.799851 16 H 5.382212 4.087955 3.846218 5.167022 3.480090 11 12 13 14 15 11 H 0.000000 12 C 2.163210 0.000000 13 H 2.370917 1.094369 0.000000 14 C 3.405137 1.335415 2.112208 0.000000 15 H 3.859373 2.135290 3.098621 1.081862 0.000000 16 H 4.289005 2.126623 2.478868 1.080025 1.804846 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 -2.449666 0.654505 -0.161600 2 1 0 -2.832808 1.239628 0.662909 3 1 0 -2.098029 1.261501 -0.985494 4 6 0 -2.409637 -0.672303 -0.164554 5 1 0 -2.022338 -1.253356 -0.991223 6 1 0 -2.756235 -1.282928 0.657521 7 6 0 0.969856 -1.500987 0.474565 8 1 0 0.315282 -1.116344 1.244787 9 1 0 0.995130 -2.580141 0.438606 10 6 0 1.675634 -0.727799 -0.353974 11 1 0 2.320510 -1.175784 -1.116280 12 6 0 1.677150 0.740645 -0.346302 13 1 0 2.342431 1.194851 -1.087072 14 6 0 0.950587 1.507493 0.470633 15 1 0 0.274076 1.116401 1.218835 16 1 0 0.978437 2.586850 0.444805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1889050 1.7653739 1.3599027 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 131.3178179925 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000236 0.000745 -0.000661 Ang= -0.12 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) = 0.716686993607E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0035 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 0.000136045 0.000022869 0.000107401 2 1 -0.000074728 0.000001511 -0.000046847 3 1 0.000034464 0.000061711 0.000085721 4 6 0.000130223 0.000035171 0.000084089 5 1 0.000071818 -0.000061850 0.000112438 6 1 -0.000104978 -0.000048870 -0.000030238 7 6 -0.000323797 -0.000311251 0.000137602 8 1 0.000011153 0.000037959 -0.000201354 9 1 0.000029796 -0.000044215 0.000029807 10 6 0.000144912 0.000343059 -0.000082680 11 1 0.000005638 0.000010774 0.000004545 12 6 -0.000011905 -0.000047975 0.000132533 13 1 0.000017598 0.000008629 0.000023590 14 6 -0.000195595 -0.000088984 -0.000115448 15 1 0.000110821 0.000049048 -0.000324617 16 1 0.000018535 0.000032413 0.000083458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343059 RMS 0.000123573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329904 RMS 0.000062959 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -3.76D-05 DEPred=-2.59D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-01 DXNew= 4.0363D+00 1.3013D+00 Trust test= 1.45D+00 RLast= 4.34D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00187 0.00723 0.00879 0.00997 Eigenvalues --- 0.01086 0.01248 0.01513 0.01590 0.01855 Eigenvalues --- 0.02085 0.02158 0.02423 0.02612 0.03056 Eigenvalues --- 0.03126 0.03453 0.04092 0.04400 0.05280 Eigenvalues --- 0.05357 0.05809 0.06278 0.07705 0.08343 Eigenvalues --- 0.10611 0.10773 0.11942 0.20134 0.20938 Eigenvalues --- 0.24780 0.26066 0.26453 0.27006 0.27194 Eigenvalues --- 0.27323 0.27714 0.27946 0.44290 0.60972 Eigenvalues --- 0.66702 0.84859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.77981463D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49853 1.35169 -2.27543 0.06845 0.35676 Iteration 1 RMS(Cart)= 0.05080823 RMS(Int)= 0.00099975 Iteration 2 RMS(Cart)= 0.00072546 RMS(Int)= 0.00054052 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00054052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04316 0.00000 0.00020 -0.00009 0.00012 2.04328 R2 2.04483 -0.00002 0.00020 -0.00009 0.00010 2.04493 R3 2.50845 0.00007 -0.00024 0.00000 -0.00013 2.50832 R4 6.73152 -0.00002 0.18198 -0.00008 0.18091 6.91243 R5 5.83608 -0.00014 0.09579 -0.01355 0.08314 5.91922 R6 2.04493 -0.00002 0.00002 0.00006 0.00008 2.04501 R7 2.04300 0.00003 -0.00005 0.00016 0.00007 2.04307 R8 6.68551 -0.00004 0.18463 -0.00057 0.18349 6.86900 R9 5.85772 -0.00010 0.10705 -0.00905 0.09891 5.95663 R10 5.91785 -0.00001 0.20572 0.00361 0.20915 6.12699 R11 2.04375 -0.00013 -0.00004 -0.00006 0.00010 2.04386 R12 2.04099 0.00004 0.00002 0.00006 0.00008 2.04107 R13 2.52292 0.00033 0.00025 -0.00001 0.00016 2.52308 R14 2.06808 0.00000 0.00010 -0.00002 0.00008 2.06816 R15 2.77499 -0.00004 0.00001 0.00009 0.00000 2.77499 R16 2.06806 0.00000 0.00002 0.00004 0.00006 2.06811 R17 2.52357 -0.00010 0.00016 -0.00005 0.00006 2.52363 R18 2.04442 -0.00027 -0.00006 -0.00019 0.00025 2.04467 R19 2.04095 0.00003 0.00012 -0.00003 0.00009 2.04104 A1 1.97383 -0.00003 0.00034 -0.00069 0.00088 1.97471 A2 2.15714 -0.00002 -0.00015 0.00008 -0.00034 2.15679 A3 1.64418 0.00003 0.04725 0.00558 0.05234 1.69652 A4 1.46131 0.00008 0.05746 0.00633 0.06401 1.52531 A5 2.15221 0.00006 -0.00019 0.00061 -0.00053 2.15167 A6 1.25625 -0.00004 -0.03605 -0.00589 -0.04197 1.21429 A7 1.54063 -0.00009 -0.04818 -0.00661 -0.05505 1.48558 A8 1.78335 0.00001 -0.01023 -0.00035 -0.01030 1.77305 A9 1.69501 0.00001 -0.00650 -0.00014 -0.00692 1.68809 A10 2.15220 0.00002 -0.00029 0.00062 -0.00048 2.15172 A11 2.15699 0.00002 -0.00049 0.00055 -0.00079 2.15620 A12 1.83644 0.00000 -0.00313 0.00062 -0.00249 1.83396 A13 1.74029 0.00001 0.00202 0.00093 0.00285 1.74314 A14 1.97399 -0.00003 0.00078 -0.00117 0.00127 1.97526 A15 1.23486 -0.00002 -0.04135 -0.00623 -0.04760 1.18726 A16 1.52657 -0.00005 -0.05311 -0.00662 -0.05989 1.46667 A17 1.60738 0.00002 0.04349 0.00550 0.04871 1.65609 A18 1.82387 0.00004 -0.00410 0.00018 -0.00373 1.82014 A19 1.83094 0.00000 0.03197 0.00362 0.03502 1.86596 A20 1.97494 0.00002 -0.00020 0.00033 -0.00059 1.97436 A21 2.16031 -0.00007 0.00033 -0.00063 0.00087 2.16118 A22 2.14793 0.00005 -0.00013 0.00030 -0.00028 2.14765 A23 2.02769 0.00007 0.04029 0.00435 0.04418 2.07187 A24 2.10218 0.00000 -0.00027 -0.00010 -0.00006 2.10212 A25 2.18515 0.00003 0.00051 0.00019 0.00009 2.18524 A26 1.99586 -0.00002 -0.00025 -0.00009 -0.00003 1.99582 A27 1.99558 0.00001 0.00005 -0.00026 0.00009 1.99568 A28 2.18568 0.00001 -0.00009 0.00052 -0.00015 2.18553 A29 2.10192 -0.00001 0.00003 -0.00027 0.00006 2.10198 A30 1.84758 0.00008 0.03669 0.00414 0.04030 1.88787 A31 1.83349 0.00001 -0.00406 0.00061 -0.00368 1.82981 A32 2.16001 -0.00004 0.00026 -0.00035 0.00033 2.16034 A33 2.14745 0.00002 -0.00029 0.00056 -0.00041 2.14704 A34 1.97571 0.00003 0.00004 -0.00021 0.00008 1.97579 D1 -3.13824 0.00000 -0.00107 -0.00031 -0.00137 -3.13961 D2 -0.00058 0.00001 -0.00022 0.00038 0.00018 -0.00040 D3 -1.79953 -0.00002 -0.05290 -0.00735 -0.06010 -1.85963 D4 -1.50862 -0.00005 -0.06452 -0.00759 -0.07212 -1.58074 D5 -0.00024 0.00001 0.00105 -0.00074 0.00032 0.00008 D6 3.13742 0.00002 0.00190 -0.00006 0.00188 3.13930 D7 1.33847 -0.00001 -0.05077 -0.00778 -0.05840 1.28007 D8 1.62938 -0.00004 -0.06240 -0.00803 -0.07042 1.55896 D9 -1.33186 0.00004 0.05072 0.00649 0.05701 -1.27485 D10 1.80580 0.00005 0.05157 0.00718 0.05856 1.86436 D11 0.00685 0.00002 -0.00111 -0.00055 -0.00172 0.00513 D12 0.29776 -0.00001 -0.01273 -0.00079 -0.01374 0.28402 D13 -1.61673 0.00010 0.06376 0.00723 0.07118 -1.54555 D14 1.52093 0.00011 0.06461 0.00792 0.07274 1.59367 D15 -0.27802 0.00008 0.01193 0.00019 0.01246 -0.26556 D16 0.01289 0.00005 0.00031 -0.00005 0.00044 0.01333 D17 3.00221 -0.00003 -0.00306 -0.00059 -0.00327 2.99894 D18 -0.98493 0.00005 0.01545 0.00299 0.01951 -0.96542 D19 -1.30994 -0.00007 -0.01427 -0.00278 -0.01841 -1.32834 D20 0.98611 0.00001 0.00424 0.00081 0.00438 0.99049 D21 0.80844 -0.00002 -0.01498 -0.00236 -0.01750 0.79094 D22 3.10448 0.00006 0.00352 0.00122 0.00529 3.10977 D23 -3.11137 0.00000 0.00181 0.00076 0.00255 -3.10882 D24 -0.83031 0.00008 0.01681 0.00329 0.02066 -0.80966 D25 -1.00788 0.00002 -0.00313 0.00057 -0.00171 -1.00959 D26 1.27319 0.00010 0.01187 0.00310 0.01639 1.28958 D27 0.97780 -0.00002 -0.01182 -0.00197 -0.01444 0.96336 D28 -3.02432 0.00006 0.00319 0.00056 0.00366 -3.02066 D29 1.03909 0.00005 0.01073 0.00225 0.01447 1.05356 D30 -1.31356 0.00001 0.01584 0.00262 0.01867 -1.29489 D31 1.82511 0.00004 0.01609 0.00331 0.01924 1.84435 D32 -2.07516 -0.00006 -0.02164 -0.00351 -0.02580 -2.10097 D33 1.06792 -0.00006 -0.02077 -0.00330 -0.02479 1.04313 D34 -3.13927 -0.00001 0.00018 -0.00059 0.00011 -3.13916 D35 0.00381 -0.00001 0.00105 -0.00038 0.00112 0.00494 D36 -0.00089 0.00002 0.00046 0.00017 0.00074 -0.00015 D37 -3.14099 0.00003 0.00133 0.00038 0.00175 -3.13924 D38 3.11437 -0.00002 -0.00699 -0.00185 -0.00871 3.10566 D39 -0.02730 -0.00003 -0.00656 -0.00175 -0.00829 -0.03559 D40 -0.02581 -0.00001 -0.00616 -0.00164 -0.00776 -0.03357 D41 3.11570 -0.00002 -0.00573 -0.00154 -0.00733 3.10837 D42 -1.03817 0.00007 0.02560 0.00515 0.03164 -1.00653 D43 -0.00401 0.00000 0.00070 -0.00065 -0.00056 -0.00457 D44 -3.14042 -0.00003 -0.00136 0.00009 -0.00107 -3.14149 D45 2.10334 0.00006 0.02605 0.00526 0.03208 2.13543 D46 3.13750 -0.00001 0.00115 -0.00055 -0.00012 3.13739 D47 0.00109 -0.00004 -0.00091 0.00020 -0.00062 0.00047 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.211714 0.001800 NO RMS Displacement 0.050979 0.001200 NO Predicted change in Energy=-1.382922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.494567 0.627768 -0.332895 2 1 0 -2.980982 1.207498 0.439395 3 1 0 -2.057026 1.238826 -1.111470 4 6 0 -2.436344 -0.698295 -0.328537 5 1 0 -1.946637 -1.273813 -1.103177 6 1 0 -2.870154 -1.312741 0.448086 7 6 0 1.004347 -1.490864 0.535230 8 1 0 0.269203 -1.115457 1.234093 9 1 0 1.045791 -2.569643 0.501903 10 6 0 1.783370 -0.708675 -0.215735 11 1 0 2.508420 -1.148481 -0.907567 12 6 0 1.768817 0.759688 -0.206568 13 1 0 2.507675 1.222296 -0.868226 14 6 0 0.948128 1.517244 0.525547 15 1 0 0.196419 1.117859 1.193481 16 1 0 0.968346 2.596920 0.504507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081257 0.000000 3 H 1.082133 1.805507 0.000000 4 C 1.327348 2.125652 2.123512 0.000000 5 H 2.123575 3.099403 2.515075 1.082174 0.000000 6 H 2.125223 2.522690 3.099013 1.081146 1.805773 7 C 4.181464 4.813854 4.419822 3.634916 3.382277 8 H 3.623909 4.073250 4.056557 3.152113 3.224571 9 H 4.842981 5.521376 5.170578 4.039410 3.634568 10 C 4.483364 5.176868 4.398152 4.221234 3.875550 11 H 5.339962 6.123600 5.155978 4.998863 4.461110 12 C 4.267295 4.814394 3.960491 4.452411 4.329391 13 H 5.065814 5.642291 4.571208 5.331347 5.111425 14 C 3.657901 3.942241 3.433408 4.134334 4.338479 15 H 3.132319 3.266888 3.225747 3.542089 3.948091 16 H 4.070697 4.187114 3.688994 4.810854 5.105325 6 7 8 9 10 6 H 0.000000 7 C 3.879572 0.000000 8 H 3.242266 1.081562 0.000000 9 H 4.113067 1.080089 1.803842 0.000000 10 C 4.739286 1.335157 2.135456 2.126553 0.000000 11 H 5.549219 2.112137 3.098691 2.479029 1.094422 12 C 5.122849 2.489913 2.800092 3.479819 1.468464 13 H 6.089346 3.404545 3.859481 4.288725 2.163103 14 C 4.753324 3.008649 2.809642 4.088121 2.490350 15 H 3.983377 2.809177 2.234871 3.846736 2.800094 16 H 5.479299 4.088058 3.847446 5.167144 3.479938 11 12 13 14 15 11 H 0.000000 12 C 2.163221 0.000000 13 H 2.371104 1.094399 0.000000 14 C 3.405058 1.335445 2.112294 0.000000 15 H 3.859540 2.135617 3.098943 1.081994 0.000000 16 H 4.288801 2.126453 2.478613 1.080071 1.805043 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 -2.529228 0.652587 -0.160264 2 1 0 -2.954950 1.235841 0.644529 3 1 0 -2.141042 1.260546 -0.966929 4 6 0 -2.483822 -0.673984 -0.161077 5 1 0 -2.054938 -1.253054 -0.968441 6 1 0 -2.868454 -1.285365 0.643378 7 6 0 1.000772 -1.501210 0.460144 8 1 0 0.319820 -1.119744 1.208853 9 1 0 1.029234 -2.580288 0.423112 10 6 0 1.733191 -0.725483 -0.342635 11 1 0 2.403934 -1.171258 -1.083680 12 6 0 1.733682 0.742937 -0.331255 13 1 0 2.429133 1.199353 -1.042410 14 6 0 0.973455 1.507313 0.456906 15 1 0 0.266242 1.114232 1.175270 16 1 0 1.002722 2.586773 0.435406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2261056 1.6687774 1.2983286 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 130.5800498032 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000355 0.001038 -0.000618 Ang= -0.14 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) = 0.716421280555E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0035 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 0.000130022 0.000111123 0.000058829 2 1 -0.000031040 0.000037364 -0.000067485 3 1 0.000037181 0.000116482 0.000130531 4 6 0.000123234 -0.000005527 0.000081962 5 1 0.000064497 -0.000121308 0.000158756 6 1 -0.000047843 -0.000125480 -0.000050095 7 6 -0.000294071 -0.000271397 0.000065492 8 1 0.000072636 0.000080132 -0.000225847 9 1 0.000013370 -0.000047531 0.000005585 10 6 0.000064895 0.000273177 0.000014877 11 1 -0.000009582 0.000011731 0.000015498 12 6 -0.000078250 -0.000042772 0.000190467 13 1 0.000004290 0.000000051 0.000032968 14 6 -0.000191651 -0.000112276 -0.000141200 15 1 0.000163872 0.000069422 -0.000359677 16 1 -0.000021560 0.000026808 0.000089337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359677 RMS 0.000125176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337830 RMS 0.000070016 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -2.66D-05 DEPred=-1.38D-05 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-01 DXNew= 4.0363D+00 1.3172D+00 Trust test= 1.92D+00 RLast= 4.39D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00186 0.00644 0.00724 0.00997 Eigenvalues --- 0.01068 0.01246 0.01506 0.01570 0.01845 Eigenvalues --- 0.02080 0.02151 0.02409 0.02598 0.03028 Eigenvalues --- 0.03117 0.03430 0.04065 0.04404 0.05275 Eigenvalues --- 0.05314 0.05772 0.06217 0.07707 0.08329 Eigenvalues --- 0.10609 0.10775 0.11873 0.19835 0.20500 Eigenvalues --- 0.24693 0.26062 0.26449 0.26997 0.27184 Eigenvalues --- 0.27313 0.27712 0.27942 0.44235 0.61192 Eigenvalues --- 0.66494 0.84770 Eigenvalue 1 is 9.61D-05 Eigenvector: R10 R8 R4 R9 R5 1 -0.48000 -0.41452 -0.40761 -0.23035 -0.19021 D14 D4 D13 D8 A4 1 -0.16523 0.16432 -0.16192 0.16170 -0.14558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.16843596D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.98615 -1.80930 1.45296 -0.17516 -0.45465 Iteration 1 RMS(Cart)= 0.03546592 RMS(Int)= 0.00042086 Iteration 2 RMS(Cart)= 0.00031964 RMS(Int)= 0.00029600 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00029600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04328 -0.00001 0.00019 -0.00013 0.00005 2.04333 R2 2.04493 -0.00001 0.00015 -0.00012 0.00003 2.04497 R3 2.50832 0.00023 -0.00042 0.00027 -0.00009 2.50824 R4 6.91243 -0.00008 0.11131 0.00024 0.11098 7.02341 R5 5.91922 -0.00013 0.05327 -0.01882 0.03495 5.95418 R6 2.04501 -0.00002 -0.00003 0.00009 0.00006 2.04507 R7 2.04307 0.00003 -0.00016 0.00030 0.00013 2.04320 R8 6.86900 -0.00008 0.11509 -0.00017 0.11462 6.98361 R9 5.95663 -0.00008 0.06276 -0.01154 0.05181 6.00844 R10 6.12699 -0.00001 0.12950 0.00650 0.13582 6.26282 R11 2.04386 -0.00017 0.00013 -0.00038 -0.00017 2.04368 R12 2.04107 0.00005 -0.00003 0.00012 0.00008 2.04116 R13 2.52308 0.00017 0.00019 -0.00012 0.00002 2.52310 R14 2.06816 -0.00002 0.00005 -0.00001 0.00004 2.06820 R15 2.77499 -0.00002 0.00017 -0.00002 0.00010 2.77509 R16 2.06811 -0.00002 -0.00001 0.00004 0.00003 2.06815 R17 2.52363 -0.00016 0.00027 -0.00012 0.00015 2.52377 R18 2.04467 -0.00034 -0.00001 -0.00030 -0.00004 2.04463 R19 2.04104 0.00002 0.00011 -0.00006 0.00005 2.04109 A1 1.97471 -0.00008 0.00015 -0.00109 -0.00027 1.97445 A2 2.15679 0.00000 -0.00021 0.00029 -0.00008 2.15671 A3 1.69652 0.00002 0.03235 0.00780 0.03994 1.73646 A4 1.52531 0.00007 0.03970 0.00918 0.04895 1.57426 A5 2.15167 0.00007 0.00007 0.00080 0.00035 2.15203 A6 1.21429 -0.00003 -0.02551 -0.00838 -0.03393 1.18036 A7 1.48558 -0.00009 -0.03366 -0.00962 -0.04334 1.44225 A8 1.77305 0.00000 -0.00626 -0.00059 -0.00669 1.76636 A9 1.68809 -0.00001 -0.00425 -0.00035 -0.00473 1.68336 A10 2.15172 0.00004 -0.00018 0.00089 0.00023 2.15195 A11 2.15620 0.00005 -0.00038 0.00107 0.00025 2.15645 A12 1.83396 0.00000 -0.00159 0.00093 -0.00063 1.83333 A13 1.74314 0.00000 0.00176 0.00145 0.00315 1.74629 A14 1.97526 -0.00009 0.00056 -0.00195 -0.00048 1.97478 A15 1.18726 -0.00003 -0.02978 -0.00889 -0.03868 1.14858 A16 1.46667 -0.00006 -0.03756 -0.00961 -0.04719 1.41949 A17 1.65609 0.00000 0.02943 0.00778 0.03705 1.69314 A18 1.82014 0.00003 -0.00276 0.00073 -0.00189 1.81825 A19 1.86596 -0.00001 0.02122 0.00500 0.02589 1.89185 A20 1.97436 0.00003 -0.00012 0.00063 0.00004 1.97440 A21 2.16118 -0.00009 0.00012 -0.00096 -0.00022 2.16096 A22 2.14765 0.00006 0.00000 0.00033 0.00017 2.14782 A23 2.07187 0.00004 0.02732 0.00584 0.03290 2.10477 A24 2.10212 -0.00002 -0.00020 -0.00014 -0.00014 2.10197 A25 2.18524 0.00004 0.00030 0.00038 0.00029 2.18553 A26 1.99582 -0.00003 -0.00010 -0.00024 -0.00015 1.99568 A27 1.99568 -0.00001 0.00015 -0.00054 -0.00021 1.99547 A28 2.18553 0.00004 -0.00016 0.00088 0.00038 2.18591 A29 2.10198 -0.00003 0.00000 -0.00035 -0.00017 2.10180 A30 1.88787 0.00006 0.02504 0.00592 0.03067 1.91854 A31 1.82981 -0.00002 -0.00278 0.00132 -0.00157 1.82824 A32 2.16034 -0.00007 0.00036 -0.00067 -0.00011 2.16023 A33 2.14704 0.00006 -0.00026 0.00073 0.00017 2.14721 A34 1.97579 0.00001 -0.00010 -0.00007 -0.00005 1.97574 D1 -3.13961 0.00002 -0.00065 -0.00044 -0.00109 -3.14071 D2 -0.00040 0.00001 -0.00092 0.00082 -0.00007 -0.00046 D3 -1.85963 -0.00001 -0.03740 -0.01046 -0.04781 -1.90744 D4 -1.58074 -0.00004 -0.04501 -0.01095 -0.05591 -1.63665 D5 0.00008 0.00000 0.00116 -0.00124 -0.00009 -0.00001 D6 3.13930 0.00000 0.00088 0.00002 0.00093 3.14023 D7 1.28007 -0.00003 -0.03559 -0.01126 -0.04681 1.23326 D8 1.55896 -0.00005 -0.04320 -0.01175 -0.05491 1.50405 D9 -1.27485 0.00004 0.03557 0.00914 0.04468 -1.23018 D10 1.86436 0.00003 0.03530 0.01040 0.04570 1.91007 D11 0.00513 0.00001 -0.00118 -0.00088 -0.00204 0.00309 D12 0.28402 -0.00002 -0.00879 -0.00136 -0.01014 0.27388 D13 -1.54555 0.00010 0.04440 0.01045 0.05493 -1.49062 D14 1.59367 0.00010 0.04413 0.01171 0.05595 1.64962 D15 -0.26556 0.00007 0.00766 0.00043 0.00821 -0.25735 D16 0.01333 0.00005 0.00005 -0.00005 0.00011 0.01344 D17 2.99894 -0.00002 -0.00187 -0.00081 -0.00243 2.99651 D18 -0.96542 0.00007 0.01231 0.00496 0.01783 -0.94759 D19 -1.32834 -0.00011 -0.01202 -0.00459 -0.01731 -1.34566 D20 0.99049 -0.00002 0.00216 0.00118 0.00294 0.99343 D21 0.79094 -0.00003 -0.01086 -0.00365 -0.01456 0.77638 D22 3.10977 0.00006 0.00332 0.00212 0.00570 3.11546 D23 -3.10882 0.00001 0.00202 0.00124 0.00331 -3.10551 D24 -0.80966 0.00009 0.01314 0.00517 0.01861 -0.79105 D25 -1.00959 0.00005 -0.00042 0.00124 0.00133 -1.00825 D26 1.28958 0.00013 0.01069 0.00517 0.01663 1.30620 D27 0.96336 -0.00004 -0.00857 -0.00330 -0.01217 0.95119 D28 -3.02066 0.00004 0.00255 0.00063 0.00312 -3.01754 D29 1.05356 0.00009 0.00930 0.00376 0.01383 1.06739 D30 -1.29489 0.00003 0.01218 0.00320 0.01555 -1.27934 D31 1.84435 0.00006 0.01159 0.00488 0.01646 1.86080 D32 -2.10097 -0.00005 -0.01596 -0.00522 -0.02155 -2.12252 D33 1.04313 -0.00005 -0.01556 -0.00484 -0.02078 1.02235 D34 -3.13916 -0.00001 0.00036 -0.00114 -0.00047 -3.13963 D35 0.00494 -0.00001 0.00076 -0.00075 0.00029 0.00523 D36 -0.00015 0.00002 -0.00029 0.00071 0.00052 0.00037 D37 -3.13924 0.00002 0.00011 0.00110 0.00129 -3.13795 D38 3.10566 -0.00002 -0.00543 -0.00310 -0.00847 3.09719 D39 -0.03559 -0.00003 -0.00539 -0.00286 -0.00823 -0.04382 D40 -0.03357 -0.00002 -0.00505 -0.00273 -0.00774 -0.04130 D41 3.10837 -0.00003 -0.00501 -0.00249 -0.00750 3.10087 D42 -1.00653 0.00006 0.01956 0.00785 0.02791 -0.97863 D43 -0.00457 -0.00001 0.00091 -0.00072 -0.00016 -0.00473 D44 -3.14149 -0.00002 -0.00034 -0.00042 -0.00067 3.14103 D45 2.13543 0.00005 0.01961 0.00810 0.02816 2.16358 D46 3.13739 -0.00002 0.00096 -0.00047 0.00010 3.13748 D47 0.00047 -0.00003 -0.00030 -0.00016 -0.00041 0.00005 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.145950 0.001800 NO RMS Displacement 0.035461 0.001200 NO Predicted change in Energy=-1.603460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543799 0.628483 -0.323950 2 1 0 -3.058215 1.208067 0.430131 3 1 0 -2.081177 1.239806 -1.087700 4 6 0 -2.483255 -0.697413 -0.315984 5 1 0 -1.966390 -1.273108 -1.072683 6 1 0 -2.942836 -1.312093 0.445578 7 6 0 1.027475 -1.492183 0.520876 8 1 0 0.277454 -1.117932 1.204235 9 1 0 1.069866 -2.570948 0.486862 10 6 0 1.822895 -0.708545 -0.211167 11 1 0 2.563052 -1.147171 -0.887615 12 6 0 1.809030 0.759854 -0.199093 13 1 0 2.567877 1.223223 -0.837206 14 6 0 0.967492 1.516811 0.509745 15 1 0 0.195735 1.116742 1.153950 16 1 0 0.989603 2.596536 0.492089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081286 0.000000 3 H 1.082150 1.805387 0.000000 4 C 1.327302 2.125588 2.123684 0.000000 5 H 2.123688 3.099478 2.515580 1.082204 0.000000 6 H 2.125380 2.522847 3.099288 1.081214 1.805570 7 C 4.238509 4.898209 4.440157 3.695568 3.398625 8 H 3.653051 4.139589 4.046607 3.179531 3.200511 9 H 4.894114 5.596894 5.189428 4.096262 3.651770 10 C 4.568192 5.282982 4.450411 4.307439 3.926782 11 H 5.436046 6.235563 5.225568 5.098456 4.534970 12 C 4.356601 4.928173 4.019164 4.534424 4.376059 13 H 5.171690 5.767086 4.655826 5.429037 5.181380 14 C 3.716629 4.038313 3.452961 4.182376 4.346882 15 H 3.150814 3.334733 3.197571 3.553709 3.917149 16 H 4.126024 4.279779 3.710274 4.854258 5.114739 6 7 8 9 10 6 H 0.000000 7 C 3.975107 0.000000 8 H 3.314141 1.081469 0.000000 9 H 4.205734 1.080133 1.803829 0.000000 10 C 4.848482 1.335165 2.135263 2.126697 0.000000 11 H 5.667399 2.112078 3.098492 2.479098 1.094444 12 C 5.223868 2.490151 2.800203 3.480106 1.468514 13 H 6.200107 3.404505 3.859342 4.288697 2.163019 14 C 4.826746 3.009612 2.810754 4.089104 2.490710 15 H 4.031335 2.810527 2.236733 3.848138 2.800512 16 H 5.544693 4.088996 3.848582 5.168110 3.480303 11 12 13 14 15 11 H 0.000000 12 C 2.163182 0.000000 13 H 2.370935 1.094416 0.000000 14 C 3.405177 1.335523 2.112274 0.000000 15 H 3.859726 2.135607 3.098887 1.081972 0.000000 16 H 4.288901 2.126639 2.478702 1.080096 1.805015 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 -2.580551 0.651040 -0.159866 2 1 0 -3.039841 1.233446 0.626922 3 1 0 -2.163233 1.259957 -0.951140 4 6 0 -2.531130 -0.675340 -0.157851 5 1 0 -2.069533 -1.253874 -0.947404 6 1 0 -2.945585 -1.287637 0.631036 7 6 0 1.019518 -1.501880 0.447913 8 1 0 0.318753 -1.122634 1.179128 9 1 0 1.050244 -2.580896 0.409588 10 6 0 1.772473 -0.723570 -0.333086 11 1 0 2.463286 -1.167119 -1.056861 12 6 0 1.772170 0.744866 -0.317922 13 1 0 2.491953 1.203038 -1.003296 14 6 0 0.985062 1.507534 0.445243 15 1 0 0.253342 1.112757 1.137631 16 1 0 1.015352 2.587065 0.427816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2560349 1.6108199 1.2600827 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 130.1312953507 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000279 0.000983 -0.000504 Ang= -0.13 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) = 0.716182351300E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0035 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 0.000108853 0.000154500 0.000063036 2 1 -0.000021077 0.000035856 -0.000043317 3 1 0.000052627 0.000090559 0.000117847 4 6 0.000125026 -0.000086171 0.000057718 5 1 0.000085508 -0.000096804 0.000146503 6 1 -0.000038559 -0.000083585 -0.000036628 7 6 -0.000253658 -0.000222169 0.000058294 8 1 0.000026770 0.000081217 -0.000175554 9 1 0.000001273 -0.000021729 -0.000021272 10 6 0.000062263 0.000271273 0.000021696 11 1 -0.000014164 0.000015229 0.000004744 12 6 -0.000136342 0.000016553 0.000243701 13 1 0.000002548 0.000002098 0.000027475 14 6 -0.000121373 -0.000230585 -0.000193696 15 1 0.000143086 0.000066429 -0.000337034 16 1 -0.000022783 0.000007328 0.000066486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337034 RMS 0.000121189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311226 RMS 0.000068700 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -2.39D-05 DEPred=-1.60D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 4.0363D+00 8.9412D-01 Trust test= 1.49D+00 RLast= 2.98D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00185 0.00279 0.00724 0.00993 Eigenvalues --- 0.01063 0.01238 0.01503 0.01563 0.01838 Eigenvalues --- 0.02077 0.02147 0.02411 0.02592 0.02999 Eigenvalues --- 0.03102 0.03431 0.04044 0.04295 0.05088 Eigenvalues --- 0.05277 0.05744 0.06166 0.07719 0.08321 Eigenvalues --- 0.10608 0.10776 0.11807 0.19546 0.19905 Eigenvalues --- 0.24608 0.26059 0.26452 0.26991 0.27162 Eigenvalues --- 0.27309 0.27710 0.27925 0.44235 0.60964 Eigenvalues --- 0.66082 0.84817 Eigenvalue 1 is 7.03D-05 Eigenvector: R10 R8 R4 D14 D13 1 0.46052 0.38405 0.37309 0.18813 0.18498 D4 D8 R9 A4 D3 1 -0.18399 -0.18210 0.18155 0.16307 -0.15664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.03063845D-06. DidBck=F Rises=F RFO-DIIS coefs: 6.47447 -4.35924 -2.46501 1.11982 0.22997 Iteration 1 RMS(Cart)= 0.11940617 RMS(Int)= 0.06602563 Iteration 2 RMS(Cart)= 0.05457787 RMS(Int)= 0.01832896 Iteration 3 RMS(Cart)= 0.01628708 RMS(Int)= 0.00639525 Iteration 4 RMS(Cart)= 0.00008772 RMS(Int)= 0.00639475 Iteration 5 RMS(Cart)= 0.00000086 RMS(Int)= 0.00639475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04333 0.00000 0.00035 -0.00010 0.00026 2.04359 R2 2.04497 -0.00001 0.00017 0.00013 0.00029 2.04526 R3 2.50824 0.00023 -0.00066 0.00086 0.00052 2.50876 R4 7.02341 -0.00009 0.53545 -0.00665 0.51358 7.53699 R5 5.95418 -0.00013 0.13570 -0.03781 0.11264 6.06682 R6 2.04507 -0.00001 0.00023 0.00013 0.00036 2.04543 R7 2.04320 0.00002 0.00059 0.00018 0.00291 2.04611 R8 6.98361 -0.00009 0.55663 -0.00556 0.54428 7.52790 R9 6.00844 -0.00009 0.22831 -0.02095 0.22107 6.22951 R10 6.26282 -0.00002 0.66767 0.00784 0.66937 6.93219 R11 2.04368 -0.00012 -0.00082 0.00066 0.00344 2.04712 R12 2.04116 0.00002 0.00044 -0.00014 0.00030 2.04146 R13 2.52310 0.00014 0.00074 -0.00066 -0.00042 2.52268 R14 2.06820 -0.00002 0.00032 -0.00005 0.00027 2.06847 R15 2.77509 -0.00008 0.00025 -0.00037 -0.00038 2.77471 R16 2.06815 -0.00001 0.00024 0.00001 0.00025 2.06840 R17 2.52377 -0.00029 0.00063 -0.00095 -0.00020 2.52357 R18 2.04463 -0.00031 -0.00059 0.00048 0.01091 2.05554 R19 2.04109 0.00001 0.00034 -0.00012 0.00022 2.04130 A1 1.97445 -0.00006 -0.00121 0.00034 0.01487 1.98932 A2 2.15671 0.00000 -0.00068 0.00105 -0.00410 2.15261 A3 1.73646 0.00002 0.20917 0.01413 0.21674 1.95320 A4 1.57426 0.00008 0.25566 0.01636 0.27274 1.84701 A5 2.15203 0.00006 0.00190 -0.00138 -0.01078 2.14124 A6 1.18036 -0.00003 -0.18031 -0.01574 -0.19352 0.98684 A7 1.44225 -0.00008 -0.22844 -0.01746 -0.24739 1.19486 A8 1.76636 -0.00002 -0.03213 -0.00164 -0.03251 1.73385 A9 1.68336 -0.00003 -0.02252 -0.00117 -0.02577 1.65759 A10 2.15195 0.00002 0.00136 -0.00063 -0.00936 2.14260 A11 2.15645 0.00004 0.00070 0.00002 -0.00938 2.14708 A12 1.83333 -0.00002 -0.00141 0.00129 -0.00271 1.83061 A13 1.74629 -0.00001 0.01743 0.00136 0.01647 1.76276 A14 1.97478 -0.00006 -0.00206 0.00061 0.01873 1.99351 A15 1.14858 -0.00002 -0.20484 -0.01631 -0.21859 0.92999 A16 1.41949 -0.00004 -0.24759 -0.01671 -0.26429 1.15520 A17 1.69314 0.00001 0.19376 0.01267 0.20342 1.89656 A18 1.81825 0.00001 -0.00608 -0.00337 -0.00882 1.80943 A19 1.89185 0.00000 0.13305 0.00973 0.13508 2.02693 A20 1.97440 0.00003 0.00033 0.00012 -0.00610 1.96830 A21 2.16096 -0.00007 -0.00104 0.00023 0.00975 2.17071 A22 2.14782 0.00004 0.00072 -0.00035 -0.00365 2.14417 A23 2.10477 0.00003 0.17242 0.00718 0.17456 2.27933 A24 2.10197 0.00000 -0.00129 0.00056 0.00264 2.10461 A25 2.18553 0.00002 0.00248 -0.00083 -0.00510 2.18044 A26 1.99568 -0.00002 -0.00120 0.00028 0.00244 1.99812 A27 1.99547 0.00000 -0.00101 0.00025 0.00227 1.99774 A28 2.18591 0.00002 0.00199 -0.00080 -0.00485 2.18106 A29 2.10180 -0.00002 -0.00098 0.00054 0.00258 2.10438 A30 1.91854 0.00009 0.15955 0.01349 0.16565 2.08419 A31 1.82824 -0.00004 -0.00456 -0.00060 -0.00998 1.81825 A32 2.16023 -0.00004 -0.00079 0.00043 0.00592 2.16616 A33 2.14721 0.00003 0.00100 -0.00034 -0.00749 2.13971 A34 1.97574 0.00001 -0.00019 -0.00008 0.00153 1.97727 D1 -3.14071 0.00004 -0.00570 0.00199 -0.00347 3.13901 D2 -0.00046 0.00002 0.00017 0.00078 0.00166 0.00120 D3 -1.90744 0.00000 -0.25158 -0.01680 -0.26585 -2.17328 D4 -1.63665 -0.00002 -0.29201 -0.01733 -0.30932 -1.94596 D5 -0.00001 0.00000 0.00082 -0.00057 0.00051 0.00050 D6 3.14023 -0.00002 0.00669 -0.00178 0.00565 -3.13731 D7 1.23326 -0.00003 -0.24506 -0.01936 -0.26186 0.97139 D8 1.50405 -0.00005 -0.28550 -0.01989 -0.30534 1.19871 D9 -1.23018 0.00005 0.23644 0.01927 0.25222 -0.97796 D10 1.91007 0.00003 0.24231 0.01806 0.25735 2.16742 D11 0.00309 0.00001 -0.00944 0.00048 -0.01016 -0.00706 D12 0.27388 0.00000 -0.04988 -0.00005 -0.05363 0.22025 D13 -1.49062 0.00011 0.28852 0.02120 0.31232 -1.17830 D14 1.64962 0.00009 0.29440 0.01999 0.31746 1.96708 D15 -0.25735 0.00008 0.04264 0.00241 0.04995 -0.20740 D16 0.01344 0.00006 0.00221 0.00188 0.00648 0.01992 D17 2.99651 -0.00001 -0.01499 -0.00226 -0.01203 2.98448 D18 -0.94759 0.00006 0.09534 0.00651 0.11487 -0.83273 D19 -1.34566 -0.00009 -0.09718 -0.00753 -0.11998 -1.46564 D20 0.99343 -0.00001 0.01315 0.00124 0.00691 1.00034 D21 0.77638 -0.00002 -0.08011 -0.00811 -0.09215 0.68423 D22 3.11546 0.00006 0.03022 0.00066 0.03475 -3.13297 D23 -3.10551 0.00002 0.01690 0.00198 0.02046 -3.08505 D24 -0.79105 0.00008 0.09913 0.00555 0.11170 -0.67935 D25 -1.00825 0.00005 0.00854 0.00000 0.01791 -0.99035 D26 1.30620 0.00011 0.09077 0.00357 0.10915 1.41535 D27 0.95119 -0.00002 -0.06624 -0.00400 -0.07835 0.87284 D28 -3.01754 0.00004 0.01600 -0.00043 0.01289 -3.00465 D29 1.06739 0.00006 0.07681 0.00633 0.09688 1.16427 D30 -1.27934 0.00004 0.08165 0.00977 0.09183 -1.18751 D31 1.86080 0.00006 0.08617 0.01006 0.09355 1.95435 D32 -2.12252 -0.00004 -0.11697 -0.00536 -0.12676 -2.24927 D33 1.02235 -0.00004 -0.11197 -0.00744 -0.12374 0.89860 D34 -3.13963 -0.00001 -0.00171 -0.00137 0.00114 -3.13850 D35 0.00523 -0.00001 0.00329 -0.00344 0.00415 0.00938 D36 0.00037 0.00001 0.00325 -0.00104 0.00302 0.00339 D37 -3.13795 0.00001 0.00825 -0.00312 0.00603 -3.13192 D38 3.09719 -0.00003 -0.04683 -0.00524 -0.05179 3.04540 D39 -0.04382 -0.00004 -0.04455 -0.00716 -0.05149 -0.09531 D40 -0.04130 -0.00002 -0.04210 -0.00720 -0.04894 -0.09025 D41 3.10087 -0.00003 -0.03982 -0.00912 -0.04864 3.05223 D42 -0.97863 0.00005 0.15138 0.01546 0.17417 -0.80446 D43 -0.00473 -0.00001 -0.00197 0.00302 -0.00735 -0.01207 D44 3.14103 -0.00001 -0.00516 0.00279 -0.00054 3.14049 D45 2.16358 0.00004 0.15379 0.01343 0.17449 2.33807 D46 3.13748 -0.00002 0.00044 0.00098 -0.00703 3.13045 D47 0.00005 -0.00002 -0.00275 0.00075 -0.00022 -0.00017 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.722171 0.001800 NO RMS Displacement 0.182763 0.001200 NO Predicted change in Energy=-2.348104D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778426 0.634162 -0.263989 2 1 0 -3.440371 1.207273 0.370710 3 1 0 -2.177198 1.237800 -0.931472 4 6 0 -2.706466 -0.691154 -0.235279 5 1 0 -2.041983 -1.255703 -0.876624 6 1 0 -3.308060 -1.300470 0.427424 7 6 0 1.137722 -1.493074 0.434150 8 1 0 0.306936 -1.130183 1.027123 9 1 0 1.184115 -2.571669 0.395232 10 6 0 2.019359 -0.707386 -0.188333 11 1 0 2.835359 -1.141366 -0.774783 12 6 0 2.006450 0.760530 -0.156786 13 1 0 2.863294 1.231990 -0.648299 14 6 0 1.054649 1.505472 0.411081 15 1 0 0.175199 1.098628 0.905277 16 1 0 1.084228 2.585278 0.412635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081421 0.000000 3 H 1.082306 1.814447 0.000000 4 C 1.327578 2.123644 2.117940 0.000000 5 H 2.118787 3.094767 2.497768 1.082394 0.000000 6 H 2.121642 2.511871 3.093260 1.082754 1.818102 7 C 4.510959 5.315528 4.506804 3.983591 3.447462 8 H 3.781447 4.465074 3.951500 3.296513 3.026124 9 H 5.139421 5.972175 5.250773 4.366978 3.709055 10 C 4.982390 5.812667 4.684772 4.726086 4.155586 11 H 5.909991 6.798018 5.550739 5.586195 4.879744 12 C 4.787745 5.490510 4.281452 4.932051 4.579647 13 H 5.686308 6.385545 5.048443 5.906885 5.504769 14 C 3.988405 4.505082 3.509834 4.403287 4.344123 15 H 3.210423 3.656489 2.987773 3.578852 3.692416 16 H 4.380042 4.729974 3.776138 5.052144 5.117472 6 7 8 9 10 6 H 0.000000 7 C 4.449957 0.000000 8 H 3.668355 1.083288 0.000000 9 H 4.668684 1.080293 1.801835 0.000000 10 C 5.395581 1.334943 2.142074 2.124554 0.000000 11 H 6.261965 2.113572 3.104821 2.478166 1.094586 12 C 5.730012 2.486488 2.804422 3.476278 1.468312 13 H 6.756932 3.402244 3.862883 4.286772 2.164480 14 C 5.187177 2.999786 2.808071 4.079227 2.487309 15 H 4.256419 2.804519 2.236023 3.840460 2.803318 16 H 5.864422 4.078760 3.845313 5.157944 3.475237 11 12 13 14 15 11 H 0.000000 12 C 2.164767 0.000000 13 H 2.376888 1.094550 0.000000 14 C 3.403374 1.335417 2.113829 0.000000 15 H 3.862204 2.143775 3.107610 1.087743 0.000000 16 H 4.285358 2.122367 2.474277 1.080212 1.810845 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 -2.825948 0.644236 -0.150619 2 1 0 -3.459281 1.215504 0.514222 3 1 0 -2.250699 1.250076 -0.838684 4 6 0 -2.757294 -0.681446 -0.132815 5 1 0 -2.121670 -1.244121 -0.804348 6 1 0 -3.333123 -1.292935 0.550456 7 6 0 1.108497 -1.499319 0.372888 8 1 0 0.304048 -1.137489 1.001738 9 1 0 1.149645 -2.577794 0.325650 10 6 0 1.966376 -0.712574 -0.280680 11 1 0 2.756083 -1.145485 -0.902828 12 6 0 1.959680 0.755155 -0.239860 13 1 0 2.797129 1.226956 -0.763427 14 6 0 1.034561 1.499555 0.371173 15 1 0 0.174851 1.092421 0.898738 16 1 0 1.067785 2.579234 0.377958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4593684 1.3698243 1.0971772 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 128.2293243118 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.001813 0.004310 -0.002385 Ang= -0.60 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) = 0.716242866566E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 1.0035 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 0.000348265 -0.000328990 -0.000236146 2 1 0.000400291 0.000623378 -0.000442814 3 1 -0.000416279 0.001136054 0.000552243 4 6 -0.000508743 0.000356762 0.000455096 5 1 -0.000424995 -0.001115447 0.000757053 6 1 0.001000030 -0.000648401 -0.000874950 7 6 -0.000860306 -0.001334198 0.000376976 8 1 0.001225474 0.000392600 -0.000777292 9 1 -0.000075752 -0.000224432 -0.000075192 10 6 -0.000269584 0.000608146 0.000271692 11 1 -0.000191307 0.000044412 0.000161433 12 6 -0.000576055 -0.000410315 0.000535756 13 1 -0.000153425 -0.000045408 0.000220953 14 6 -0.001940843 -0.000124274 0.000108423 15 1 0.002950528 0.000948064 -0.001505398 16 1 -0.000507300 0.000122050 0.000472168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002950528 RMS 0.000792715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002832173 RMS 0.000475658 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= 6.05D-06 DEPred=-2.35D-05 R=-2.58D-01 Trust test=-2.58D-01 RLast= 1.55D+00 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00172 0.00204 0.00713 0.00975 Eigenvalues --- 0.01054 0.01223 0.01483 0.01520 0.01818 Eigenvalues --- 0.02032 0.02108 0.02354 0.02503 0.02919 Eigenvalues --- 0.03004 0.03324 0.03852 0.04340 0.04996 Eigenvalues --- 0.05184 0.05656 0.05842 0.07681 0.08247 Eigenvalues --- 0.10605 0.10783 0.11364 0.18237 0.19140 Eigenvalues --- 0.23774 0.26044 0.26434 0.26954 0.27179 Eigenvalues --- 0.27192 0.27695 0.27904 0.43926 0.60787 Eigenvalues --- 0.65446 0.84936 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.88725179D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.18834 4.72861 0.00000 -7.06094 3.14399 Iteration 1 RMS(Cart)= 0.04299909 RMS(Int)= 0.00741267 Iteration 2 RMS(Cart)= 0.00070384 RMS(Int)= 0.00739347 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00739347 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00739347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04359 -0.00017 0.00035 -0.00024 0.00010 2.04369 R2 2.04526 0.00006 0.00005 -0.00005 0.00000 2.04526 R3 2.50876 0.00141 -0.00145 0.00082 -0.00027 2.50849 R4 7.53699 -0.00091 0.14010 -0.00760 0.11464 7.65163 R5 6.06682 0.00068 0.05678 -0.04411 0.03031 6.09713 R6 2.04543 -0.00013 -0.00014 0.00014 0.00000 2.04543 R7 2.04611 -0.00068 -0.00203 0.00028 0.00110 2.04721 R8 7.52790 -0.00040 0.13629 0.00084 0.12848 7.65638 R9 6.22951 0.00041 0.05854 -0.01891 0.05622 6.28573 R10 6.93219 -0.00022 0.14549 0.01768 0.15594 7.08812 R11 2.04712 -0.00113 -0.00295 -0.00097 0.00107 2.04819 R12 2.04146 0.00022 0.00012 0.00003 0.00015 2.04161 R13 2.52268 0.00014 0.00223 -0.00221 -0.00044 2.52224 R14 2.06847 -0.00025 0.00024 -0.00017 0.00007 2.06854 R15 2.77471 0.00050 0.00018 0.00037 0.00023 2.77494 R16 2.06840 -0.00024 0.00012 -0.00009 0.00003 2.06843 R17 2.52357 -0.00027 0.00037 0.00066 0.00105 2.52463 R18 2.05554 -0.00283 -0.00954 0.00053 0.00430 2.05984 R19 2.04130 0.00011 0.00031 -0.00022 0.00009 2.04140 A1 1.98932 -0.00083 -0.01147 -0.00135 0.00562 1.99494 A2 2.15261 0.00026 0.00209 0.00105 -0.00253 2.15008 A3 1.95320 -0.00029 0.03907 0.01915 0.05073 2.00393 A4 1.84701 0.00003 0.04041 0.02586 0.06627 1.91328 A5 2.14124 0.00057 0.00939 0.00030 -0.00310 2.13815 A6 0.98684 0.00014 -0.02723 -0.02096 -0.04513 0.94171 A7 1.19486 -0.00022 -0.03301 -0.02504 -0.05885 1.13601 A8 1.73385 0.00012 -0.00592 -0.00276 -0.00717 1.72668 A9 1.65759 0.00015 -0.00073 -0.00407 -0.00690 1.65069 A10 2.14260 0.00036 0.00813 -0.00009 -0.00361 2.13899 A11 2.14708 0.00049 0.00599 0.00237 -0.00354 2.14353 A12 1.83061 0.00002 0.00011 0.00238 -0.00031 1.83031 A13 1.76276 0.00003 0.00333 0.00404 0.00488 1.76763 A14 1.99351 -0.00085 -0.01410 -0.00228 0.00715 2.00065 A15 0.92999 0.00009 -0.03068 -0.02554 -0.05327 0.87672 A16 1.15520 -0.00005 -0.03743 -0.02797 -0.06520 1.09000 A17 1.89656 -0.00034 0.03373 0.01671 0.04725 1.94381 A18 1.80943 0.00009 0.00276 -0.00354 -0.00004 1.80939 A19 2.02693 -0.00048 0.02591 0.01196 0.02848 2.05541 A20 1.96830 0.00021 0.00461 0.00015 -0.00231 1.96599 A21 2.17071 -0.00070 -0.00733 -0.00175 0.00319 2.17391 A22 2.14417 0.00049 0.00272 0.00160 -0.00089 2.14328 A23 2.27933 -0.00018 0.03693 0.01041 0.04179 2.32112 A24 2.10461 -0.00025 -0.00398 0.00142 0.00099 2.10560 A25 2.18044 0.00039 0.00750 -0.00252 -0.00213 2.17831 A26 1.99812 -0.00013 -0.00352 0.00111 0.00113 1.99925 A27 1.99774 -0.00016 -0.00211 -0.00075 0.00043 1.99816 A28 2.18106 0.00045 0.00480 0.00086 -0.00092 2.18014 A29 2.10438 -0.00029 -0.00269 -0.00011 0.00049 2.10488 A30 2.08419 -0.00029 0.02871 0.01633 0.03632 2.12052 A31 1.81825 -0.00024 0.00439 -0.00199 -0.00317 1.81508 A32 2.16616 -0.00065 -0.00513 -0.00032 0.00186 2.16802 A33 2.13971 0.00073 0.00641 0.00050 -0.00237 2.13735 A34 1.97727 -0.00008 -0.00123 -0.00020 0.00048 1.97774 D1 3.13901 0.00001 -0.00245 -0.00068 -0.00282 3.13619 D2 0.00120 0.00000 -0.00007 -0.00190 -0.00136 -0.00016 D3 -2.17328 0.00009 -0.03960 -0.02977 -0.06622 -2.23950 D4 -1.94596 -0.00004 -0.04612 -0.03147 -0.07716 -2.02312 D5 0.00050 0.00001 0.00304 -0.00375 -0.00040 0.00010 D6 -3.13731 -0.00001 0.00542 -0.00497 0.00107 -3.13624 D7 0.97139 0.00008 -0.03410 -0.03284 -0.06380 0.90760 D8 1.19871 -0.00005 -0.04063 -0.03454 -0.07474 1.12398 D9 -0.97796 -0.00011 0.03908 0.02353 0.05846 -0.91950 D10 2.16742 -0.00012 0.04146 0.02230 0.05992 2.22734 D11 -0.00706 -0.00004 0.00193 -0.00556 -0.00494 -0.01201 D12 0.22025 -0.00016 -0.00459 -0.00727 -0.01588 0.20437 D13 -1.17830 0.00026 0.04329 0.02905 0.07442 -1.10388 D14 1.96708 0.00025 0.04567 0.02782 0.07588 2.04297 D15 -0.20740 0.00034 0.00615 -0.00005 0.01102 -0.19638 D16 0.01992 0.00021 -0.00038 -0.00175 0.00008 0.02000 D17 2.98448 -0.00001 -0.00869 0.00325 0.00085 2.98533 D18 -0.83273 0.00054 0.00056 0.01972 0.03538 -0.79734 D19 -1.46564 -0.00083 -0.00364 -0.01444 -0.03524 -1.50088 D20 1.00034 -0.00028 0.00561 0.00203 -0.00071 0.99963 D21 0.68423 -0.00024 -0.00986 -0.00725 -0.02183 0.66240 D22 -3.13297 0.00031 -0.00061 0.00922 0.01270 -3.12028 D23 -3.08505 0.00006 -0.00285 0.00950 0.00794 -3.07710 D24 -0.67935 0.00041 0.00672 0.01906 0.03347 -0.64588 D25 -0.99035 0.00049 -0.00961 0.01086 0.01154 -0.97881 D26 1.41535 0.00084 -0.00003 0.02043 0.03707 1.45242 D27 0.87284 -0.00034 -0.00511 -0.00658 -0.02141 0.85143 D28 -3.00465 0.00001 0.00447 0.00298 0.00412 -3.00053 D29 1.16427 0.00059 0.00000 0.01244 0.02810 1.19237 D30 -1.18751 0.00004 0.00736 0.01378 0.02141 -1.16610 D31 1.95435 0.00000 0.00908 0.01569 0.02116 1.97552 D32 -2.24927 -0.00017 -0.01781 -0.01131 -0.03396 -2.28324 D33 0.89860 -0.00013 -0.01430 -0.01308 -0.03222 0.86639 D34 -3.13850 -0.00002 -0.00068 -0.00272 0.00135 -3.13714 D35 0.00938 0.00002 0.00283 -0.00449 0.00310 0.01248 D36 0.00339 -0.00006 0.00121 -0.00063 0.00108 0.00447 D37 -3.13192 -0.00001 0.00473 -0.00240 0.00283 -3.12909 D38 3.04540 -0.00016 -0.00484 -0.00894 -0.01352 3.03188 D39 -0.09531 -0.00015 -0.00154 -0.01180 -0.01313 -0.10844 D40 -0.09025 -0.00011 -0.00151 -0.01061 -0.01187 -0.10211 D41 3.05223 -0.00011 0.00179 -0.01347 -0.01148 3.04075 D42 -0.80446 0.00016 0.01210 0.02465 0.04478 -0.75967 D43 -0.01207 -0.00021 0.00270 0.00335 -0.00369 -0.01577 D44 3.14049 -0.00001 -0.00674 0.00421 -0.00016 3.14033 D45 2.33807 0.00016 0.01559 0.02163 0.04519 2.38327 D46 3.13045 -0.00021 0.00619 0.00033 -0.00328 3.12717 D47 -0.00017 -0.00001 -0.00326 0.00119 0.00025 0.00008 Item Value Threshold Converged? Maximum Force 0.002832 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.161517 0.001800 NO RMS Displacement 0.042610 0.001200 NO Predicted change in Energy=-6.002035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.830260 0.636370 -0.251111 2 1 0 -3.525842 1.207740 0.348298 3 1 0 -2.197716 1.236248 -0.892529 4 6 0 -2.756454 -0.688484 -0.213677 5 1 0 -2.059427 -1.250420 -0.821917 6 1 0 -3.390348 -1.294056 0.422779 7 6 0 1.164635 -1.494062 0.411957 8 1 0 0.315250 -1.135367 0.981713 9 1 0 1.213225 -2.572609 0.372168 10 6 0 2.063709 -0.707332 -0.183167 11 1 0 2.896418 -1.139216 -0.747323 12 6 0 2.048823 0.760534 -0.145106 13 1 0 2.924744 1.235024 -0.598642 14 6 0 1.073333 1.501745 0.387671 15 1 0 0.170958 1.092460 0.841929 16 1 0 1.103760 2.581552 0.395023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081476 0.000000 3 H 1.082304 1.817796 0.000000 4 C 1.327436 2.122131 2.116039 0.000000 5 H 2.116596 3.092301 2.491511 1.082393 0.000000 6 H 2.119993 2.506569 3.091091 1.083335 1.822779 7 C 4.575760 5.413350 4.523459 4.051581 3.460691 8 H 3.814857 4.543715 3.930947 3.326263 2.984193 9 H 5.199595 6.062208 5.267008 4.433000 3.726160 10 C 5.075538 5.932372 4.737135 4.820296 4.207517 11 H 6.016125 6.924883 5.622643 5.695866 4.957653 12 C 4.881814 5.614298 4.337977 5.019467 4.623822 13 H 5.796484 6.519777 5.130884 6.010332 5.573978 14 C 4.049068 4.608731 3.522665 4.452638 4.341854 15 H 3.226463 3.731393 2.939326 3.585499 3.637593 16 H 4.435959 4.829364 3.790432 5.095577 5.115731 6 7 8 9 10 6 H 0.000000 7 C 4.559385 0.000000 8 H 3.750873 1.083854 0.000000 9 H 4.778090 1.080373 1.800991 0.000000 10 C 5.518891 1.334710 2.144125 2.123906 0.000000 11 H 6.396604 2.113982 3.106768 2.478107 1.094622 12 C 5.841954 2.485018 2.805252 3.475002 1.468435 13 H 6.878948 3.401059 3.863384 4.286005 2.164890 14 C 5.267085 2.997296 2.807478 4.076784 2.487312 15 H 4.307441 2.803991 2.236866 3.839235 2.805812 16 H 5.934485 4.076104 3.844664 5.155374 3.474560 11 12 13 14 15 11 H 0.000000 12 C 2.165670 0.000000 13 H 2.379059 1.094565 0.000000 14 C 3.403898 1.335974 2.114634 0.000000 15 H 3.864483 2.147275 3.111094 1.090020 0.000000 16 H 4.285171 2.121555 2.473154 1.080261 1.813075 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 -2.880979 0.641837 -0.148349 2 1 0 -3.553152 1.209933 0.480173 3 1 0 -2.271426 1.245343 -0.808355 4 6 0 -2.808018 -0.683348 -0.122905 5 1 0 -2.134710 -1.241949 -0.760240 6 1 0 -3.419113 -1.292510 0.532152 7 6 0 1.132069 -1.498722 0.352684 8 1 0 0.304760 -1.142875 0.955736 9 1 0 1.177399 -2.577028 0.303604 10 6 0 2.009979 -0.709064 -0.269543 11 1 0 2.820708 -1.138113 -0.866898 12 6 0 1.998904 0.758517 -0.220709 13 1 0 2.858361 1.234979 -0.702777 14 6 0 1.044844 1.497304 0.352694 15 1 0 0.159084 1.086078 0.836909 16 1 0 1.077289 2.576991 0.366465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5092757 1.3229420 1.0647643 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 127.8328458311 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000485 0.000616 -0.000765 Ang= -0.13 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) = 0.717013429092E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0035 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 0.000265439 -0.000186960 -0.000338332 2 1 0.000627889 0.000934134 -0.000523591 3 1 -0.000606550 0.001500043 0.000676987 4 6 -0.000712281 0.000205745 0.000526909 5 1 -0.000610983 -0.001544684 0.000974781 6 1 0.001436057 -0.000883836 -0.001139008 7 6 -0.001244918 -0.001864496 0.000504551 8 1 0.001647359 0.000516377 -0.000893961 9 1 -0.000085179 -0.000280062 -0.000114730 10 6 -0.000303797 0.001028439 0.000374334 11 1 -0.000257559 0.000090264 0.000205202 12 6 -0.001246931 -0.000222844 0.000859622 13 1 -0.000223038 -0.000047271 0.000289225 14 6 -0.002196104 -0.000642896 -0.000196382 15 1 0.004163414 0.001298506 -0.001789799 16 1 -0.000652818 0.000099541 0.000584193 ------------------------------------------------------------------- Cartesian Forces: Max 0.004163414 RMS 0.001068833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003736299 RMS 0.000651431 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= 7.71D-05 DEPred=-6.00D-05 R=-1.28D+00 Trust test=-1.28D+00 RLast= 3.71D-01 DXMaxT set to 6.00D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00184 0.00207 0.00710 0.00967 Eigenvalues --- 0.01048 0.01217 0.01475 0.01518 0.01811 Eigenvalues --- 0.02012 0.02095 0.02305 0.02483 0.02895 Eigenvalues --- 0.02972 0.03272 0.03792 0.04336 0.04908 Eigenvalues --- 0.05137 0.05695 0.05924 0.07152 0.08011 Eigenvalues --- 0.10603 0.10782 0.11250 0.17896 0.19294 Eigenvalues --- 0.23237 0.26039 0.26416 0.26946 0.27093 Eigenvalues --- 0.27309 0.27688 0.27927 0.43542 0.61541 Eigenvalues --- 0.65859 0.84851 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.50635603D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53646 -0.45187 5.86100 -8.76437 3.81877 Iteration 1 RMS(Cart)= 0.11404211 RMS(Int)= 0.09457546 Iteration 2 RMS(Cart)= 0.05376534 RMS(Int)= 0.04603269 Iteration 3 RMS(Cart)= 0.04060002 RMS(Int)= 0.00861262 Iteration 4 RMS(Cart)= 0.00675440 RMS(Int)= 0.00452546 Iteration 5 RMS(Cart)= 0.00002194 RMS(Int)= 0.00452542 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.00452542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04369 -0.00020 -0.00046 0.00016 -0.00030 2.04339 R2 2.04526 0.00008 -0.00050 0.00018 -0.00032 2.04493 R3 2.50849 0.00222 -0.00030 0.00021 -0.00055 2.50794 R4 7.65163 -0.00123 -0.66527 -0.00940 -0.66465 6.98698 R5 6.09713 0.00109 -0.26182 -0.02249 -0.29410 5.80303 R6 2.04543 -0.00014 -0.00036 -0.00005 -0.00041 2.04502 R7 2.04721 -0.00090 -0.00280 -0.00057 -0.00376 2.04344 R8 7.65638 -0.00056 -0.69164 -0.00795 -0.69478 6.96159 R9 6.28573 0.00061 -0.34989 -0.02093 -0.37949 5.90623 R10 7.08812 -0.00035 -0.81199 -0.00293 -0.81177 6.27635 R11 2.04819 -0.00149 -0.00489 0.00164 -0.00534 2.04285 R12 2.04161 0.00028 -0.00022 -0.00028 -0.00050 2.04111 R13 2.52224 0.00029 0.00006 0.00293 0.00313 2.52537 R14 2.06854 -0.00034 -0.00037 0.00010 -0.00027 2.06826 R15 2.77494 0.00051 0.00071 -0.00066 0.00050 2.77544 R16 2.06843 -0.00032 -0.00030 0.00008 -0.00022 2.06821 R17 2.52463 -0.00106 0.00021 -0.00320 -0.00260 2.52202 R18 2.05984 -0.00374 -0.01312 -0.00406 -0.02285 2.03699 R19 2.04140 0.00009 -0.00034 0.00011 -0.00023 2.04117 A1 1.99494 -0.00113 -0.02089 0.00061 -0.03144 1.96350 A2 2.15008 0.00041 0.00582 0.00146 0.01009 2.16017 A3 2.00393 -0.00042 -0.22425 0.00915 -0.21033 1.79360 A4 1.91328 0.00000 -0.28273 0.01111 -0.27225 1.64103 A5 2.13815 0.00072 0.01508 -0.00206 0.02136 2.15951 A6 0.94171 0.00020 0.19055 -0.01232 0.17793 1.11964 A7 1.13601 -0.00024 0.24962 -0.01504 0.23590 1.37191 A8 1.72668 0.00014 0.03936 0.00033 0.03794 1.76462 A9 1.65069 0.00017 0.02978 0.00192 0.03410 1.68479 A10 2.13899 0.00043 0.01319 0.00042 0.02049 2.15947 A11 2.14353 0.00072 0.01449 -0.00223 0.01919 2.16272 A12 1.83031 -0.00005 0.00900 -0.00025 0.00985 1.84016 A13 1.76763 -0.00004 -0.01267 -0.00177 -0.01326 1.75437 A14 2.00065 -0.00115 -0.02768 0.00181 -0.03966 1.96099 A15 0.87672 0.00019 0.21525 -0.00784 0.20697 1.08368 A16 1.09000 0.00003 0.26750 -0.00837 0.26011 1.35011 A17 1.94381 -0.00048 -0.21091 0.00754 -0.20253 1.74128 A18 1.80939 0.00014 0.01302 0.00174 0.01372 1.82311 A19 2.05541 -0.00071 -0.14255 0.00399 -0.13411 1.92130 A20 1.96599 0.00029 0.00911 0.00134 0.01539 1.98138 A21 2.17391 -0.00096 -0.01480 0.00120 -0.02171 2.15220 A22 2.14328 0.00067 0.00569 -0.00255 0.00631 2.14960 A23 2.32112 -0.00027 -0.18515 0.00509 -0.17742 2.14371 A24 2.10560 -0.00031 -0.00335 -0.00107 -0.00682 2.09878 A25 2.17831 0.00053 0.00673 0.00246 0.01398 2.19229 A26 1.99925 -0.00022 -0.00337 -0.00138 -0.00715 1.99211 A27 1.99816 -0.00021 -0.00367 0.00225 -0.00400 1.99417 A28 2.18014 0.00063 0.00735 -0.00399 0.00849 2.18864 A29 2.10488 -0.00042 -0.00367 0.00174 -0.00450 2.10038 A30 2.12052 -0.00029 -0.17068 0.01056 -0.15654 1.96398 A31 1.81508 -0.00038 0.01691 -0.00232 0.01772 1.83279 A32 2.16802 -0.00080 -0.00811 0.00020 -0.01151 2.15650 A33 2.13735 0.00090 0.01036 0.00014 0.01585 2.15319 A34 1.97774 -0.00010 -0.00220 -0.00031 -0.00426 1.97348 D1 3.13619 0.00004 0.00432 0.00484 0.00909 -3.13791 D2 -0.00016 0.00002 -0.00194 0.00410 0.00184 0.00168 D3 -2.23950 0.00016 0.26709 -0.00476 0.26137 -1.97813 D4 -2.02312 0.00001 0.31782 -0.00623 0.31177 -1.71135 D5 0.00010 0.00001 -0.00198 0.00465 0.00241 0.00251 D6 -3.13624 -0.00002 -0.00823 0.00390 -0.00484 -3.14108 D7 0.90760 0.00013 0.26079 -0.00496 0.25469 1.16228 D8 1.12398 -0.00002 0.31152 -0.00643 0.30509 1.42907 D9 -0.91950 -0.00012 -0.25471 0.01886 -0.23376 -1.15327 D10 2.22734 -0.00015 -0.26097 0.01812 -0.24101 1.98633 D11 -0.01201 0.00000 0.00805 0.00925 0.01852 0.00651 D12 0.20437 -0.00015 0.05878 0.00778 0.06892 0.27329 D13 -1.10388 0.00035 -0.32057 0.02104 -0.30100 -1.40488 D14 2.04297 0.00032 -0.32683 0.02030 -0.30825 1.73471 D15 -0.19638 0.00047 -0.05781 0.01144 -0.04873 -0.24510 D16 0.02000 0.00032 -0.00707 0.00997 0.00168 0.02168 D17 2.98533 0.00006 0.01110 -0.01069 -0.00314 2.98219 D18 -0.79734 0.00072 -0.10792 -0.00053 -0.11785 -0.91519 D19 -1.50088 -0.00104 0.11085 -0.01955 0.10301 -1.39787 D20 0.99963 -0.00039 -0.00816 -0.00940 -0.01170 0.98793 D21 0.66240 -0.00029 0.08930 -0.01874 0.07351 0.73590 D22 -3.12028 0.00036 -0.02972 -0.00858 -0.04120 3.12171 D23 -3.07710 0.00010 -0.01577 -0.00767 -0.02377 -3.10087 D24 -0.64588 0.00055 -0.10461 -0.00566 -0.11476 -0.76064 D25 -0.97881 0.00067 -0.00863 -0.00552 -0.02117 -0.99998 D26 1.45242 0.00112 -0.09747 -0.00351 -0.11216 1.34025 D27 0.85143 -0.00044 0.07657 -0.01029 0.07224 0.92367 D28 -3.00053 0.00001 -0.01226 -0.00828 -0.01875 -3.01928 D29 1.19237 0.00074 -0.08856 0.01282 -0.08677 1.10559 D30 -1.16610 0.00001 -0.08839 0.00536 -0.08394 -1.25004 D31 1.97552 -0.00004 -0.08752 0.00360 -0.08239 1.89313 D32 -2.28324 -0.00024 0.12374 -0.00604 0.12188 -2.16136 D33 0.86639 -0.00018 0.12012 -0.00730 0.11713 0.98352 D34 -3.13714 -0.00003 -0.00444 0.00094 -0.00667 3.13937 D35 0.01248 0.00002 -0.00807 -0.00032 -0.01141 0.00107 D36 0.00447 -0.00008 -0.00349 -0.00099 -0.00496 -0.00049 D37 -3.12909 -0.00003 -0.00712 -0.00224 -0.00971 -3.13879 D38 3.03188 -0.00023 0.04508 -0.00157 0.04350 3.07538 D39 -0.10844 -0.00021 0.04419 -0.00198 0.04252 -0.06592 D40 -0.10211 -0.00017 0.04165 -0.00275 0.03902 -0.06310 D41 3.04075 -0.00016 0.04076 -0.00316 0.03803 3.07879 D42 -0.75967 0.00016 -0.16300 0.01198 -0.15761 -0.91728 D43 -0.01577 -0.00027 0.00981 0.00259 0.01907 0.00331 D44 3.14033 -0.00004 0.00134 -0.00028 0.00007 3.14039 D45 2.38327 0.00018 -0.16394 0.01155 -0.15865 2.22462 D46 3.12717 -0.00026 0.00887 0.00215 0.01803 -3.13798 D47 0.00008 -0.00003 0.00040 -0.00072 -0.00097 -0.00089 Item Value Threshold Converged? Maximum Force 0.003736 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.788961 0.001800 NO RMS Displacement 0.198386 0.001200 NO Predicted change in Energy=-2.841451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552004 0.631079 -0.294861 2 1 0 -3.108342 1.210040 0.429389 3 1 0 -2.052698 1.252685 -1.026509 4 6 0 -2.487392 -0.694469 -0.286967 5 1 0 -1.927720 -1.273111 -1.010186 6 1 0 -2.985430 -1.318474 0.442334 7 6 0 1.021643 -1.500327 0.493103 8 1 0 0.253020 -1.123549 1.153318 9 1 0 1.065734 -2.578827 0.454003 10 6 0 1.840576 -0.709369 -0.206618 11 1 0 2.603468 -1.145064 -0.859339 12 6 0 1.830411 0.759219 -0.191653 13 1 0 2.625694 1.220449 -0.785462 14 6 0 0.954798 1.519585 0.468873 15 1 0 0.154454 1.120855 1.070865 16 1 0 0.978594 2.599406 0.457775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081316 0.000000 3 H 1.082132 1.798845 0.000000 4 C 1.327145 2.127416 2.127743 0.000000 5 H 2.127759 3.103591 2.528939 1.082176 0.000000 6 H 2.128866 2.531532 3.104569 1.081343 1.797393 7 C 4.234942 4.940336 4.397712 3.683917 3.318169 8 H 3.611663 4.155535 3.964149 3.125443 3.075507 9 H 4.894111 5.637288 5.157230 4.089566 3.579037 10 C 4.593403 5.346066 4.436154 4.328740 3.894044 11 H 5.481990 6.311269 5.239946 5.142714 4.535506 12 C 4.385502 4.998021 4.002378 4.556941 4.350161 13 H 5.234176 5.861326 4.684708 5.482614 5.196337 14 C 3.697349 4.075105 3.369337 4.161971 4.277344 15 H 3.070831 3.326452 3.047602 3.481158 3.794376 16 H 4.111677 4.316734 3.633935 4.839144 5.059441 6 7 8 9 10 6 H 0.000000 7 C 4.011518 0.000000 8 H 3.321303 1.081030 0.000000 9 H 4.242705 1.080109 1.807588 0.000000 10 C 4.907390 1.336367 2.131034 2.128773 0.000000 11 H 5.741098 2.111275 3.094488 2.478945 1.094477 12 C 5.283092 2.495704 2.800343 3.484846 1.468699 13 H 6.279993 3.407393 3.857820 4.290017 2.162329 14 C 4.855993 3.020748 2.819063 4.099940 2.491812 15 H 4.025450 2.820713 2.248080 3.859870 2.797265 16 H 5.573464 4.100110 3.856246 5.178967 3.483162 11 12 13 14 15 11 H 0.000000 12 C 2.160953 0.000000 13 H 2.366771 1.094449 0.000000 14 C 3.403325 1.334597 2.110624 0.000000 15 H 3.854575 2.129217 3.092393 1.077928 0.000000 16 H 4.289063 2.129234 2.481954 1.080140 1.800333 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 -2.587643 0.647976 -0.158094 2 1 0 -3.100716 1.226942 0.597419 3 1 0 -2.124410 1.269920 -0.912820 4 6 0 -2.530989 -0.677959 -0.159325 5 1 0 -2.014529 -1.256630 -0.913986 6 1 0 -2.993096 -1.302298 0.592979 7 6 0 1.009719 -1.508478 0.427931 8 1 0 0.279973 -1.130119 1.130030 9 1 0 1.044906 -2.587032 0.381928 10 6 0 1.794883 -0.719256 -0.311339 11 1 0 2.518940 -1.156532 -1.005898 12 6 0 1.794716 0.749282 -0.289593 13 1 0 2.559883 1.208441 -0.923242 14 6 0 0.960551 1.511861 0.420189 15 1 0 0.191161 1.115193 1.062546 16 1 0 0.990468 2.591558 0.412430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2968359 1.6073266 1.2512240 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 130.1616032143 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001507 -0.002048 0.002124 Ang= 0.38 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) = 0.715438005205E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0034 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 0.000061844 0.000366218 0.000241668 2 1 -0.000332406 -0.000453374 0.000274186 3 1 0.000391096 -0.000626413 -0.000263940 4 6 0.000263430 -0.000590574 0.000073142 5 1 0.000332411 0.000673498 -0.000405653 6 1 -0.000361722 0.000648907 0.000389413 7 6 0.000839981 0.001952483 -0.000622385 8 1 -0.000511798 -0.000422719 0.000134172 9 1 -0.000064484 0.000266071 0.000022059 10 6 -0.000263923 -0.000999706 0.000208364 11 1 0.000069258 -0.000079871 -0.000145035 12 6 0.000703268 -0.000484194 -0.000362258 13 1 0.000070879 -0.000039897 -0.000177732 14 6 0.000433899 0.000471218 0.000165260 15 1 -0.001892336 -0.000623164 0.000804285 16 1 0.000260605 -0.000058485 -0.000335547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952483 RMS 0.000573338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001614963 RMS 0.000335256 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 DE= -1.58D-04 DEPred=-2.84D-04 R= 5.54D-01 TightC=F SS= 1.41D+00 RLast= 1.75D+00 DXNew= 1.0091D+00 5.2441D+00 Trust test= 5.54D-01 RLast= 1.75D+00 DXMaxT set to 1.01D+00 ITU= 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00032 0.00193 0.00734 0.00986 Eigenvalues --- 0.01062 0.01232 0.01501 0.01569 0.01826 Eigenvalues --- 0.02065 0.02132 0.02332 0.02579 0.02978 Eigenvalues --- 0.03080 0.03433 0.03993 0.04562 0.05208 Eigenvalues --- 0.05560 0.06045 0.06463 0.07062 0.07909 Eigenvalues --- 0.10608 0.10782 0.12117 0.19319 0.22310 Eigenvalues --- 0.24317 0.26071 0.26594 0.26966 0.27140 Eigenvalues --- 0.27685 0.27833 0.28791 0.43776 0.59712 Eigenvalues --- 0.69751 0.86093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.20001716D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80694 1.68695 -2.34364 0.84975 0.00000 Iteration 1 RMS(Cart)= 0.05662426 RMS(Int)= 0.01305168 Iteration 2 RMS(Cart)= 0.01425037 RMS(Int)= 0.00235123 Iteration 3 RMS(Cart)= 0.00003055 RMS(Int)= 0.00235097 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00235097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04339 0.00011 0.00000 -0.00027 -0.00027 2.04312 R2 2.04493 0.00000 -0.00019 0.00010 -0.00009 2.04484 R3 2.50794 -0.00085 -0.00074 0.00225 0.00152 2.50946 R4 6.98698 0.00025 -0.13684 -0.13098 -0.26255 6.72443 R5 5.80303 -0.00064 0.00634 -0.14745 -0.14593 5.65710 R6 2.04502 0.00008 -0.00023 0.00022 -0.00001 2.04500 R7 2.04344 0.00001 -0.00010 -0.00041 -0.00088 2.04256 R8 6.96159 0.00010 -0.13643 -0.13363 -0.26820 6.69340 R9 5.90623 -0.00027 -0.03060 -0.12779 -0.16313 5.74311 R10 6.27635 0.00009 -0.17913 -0.12706 -0.30366 5.97270 R11 2.04285 0.00035 -0.00029 -0.00115 -0.00214 2.04071 R12 2.04111 -0.00027 0.00007 -0.00010 -0.00003 2.04108 R13 2.52537 -0.00123 -0.00090 -0.00032 -0.00102 2.52435 R14 2.06826 0.00017 -0.00007 0.00010 0.00003 2.06829 R15 2.77544 -0.00059 0.00058 -0.00179 -0.00123 2.77420 R16 2.06821 0.00013 -0.00013 0.00027 0.00014 2.06835 R17 2.52202 0.00082 0.00225 -0.00295 -0.00091 2.52112 R18 2.03699 0.00161 0.00157 -0.00207 -0.00366 2.03333 R19 2.04117 -0.00005 0.00000 -0.00008 -0.00008 2.04109 A1 1.96350 0.00055 0.00182 0.00030 -0.00367 1.95984 A2 2.16017 -0.00015 -0.00225 0.00225 0.00201 2.16218 A3 1.79360 0.00023 -0.06778 -0.00074 -0.06642 1.72718 A4 1.64103 0.00000 -0.08020 -0.00455 -0.08526 1.55577 A5 2.15951 -0.00040 0.00041 -0.00255 0.00165 2.16116 A6 1.11964 -0.00001 0.06268 -0.00858 0.05268 1.17232 A7 1.37191 0.00021 0.07676 -0.00567 0.07149 1.44340 A8 1.76462 -0.00020 0.00958 0.00365 0.01331 1.77794 A9 1.68479 -0.00021 0.00501 0.00536 0.01099 1.69578 A10 2.15947 -0.00016 -0.00140 0.00007 0.00211 2.16158 A11 2.16272 -0.00042 -0.00103 0.00033 0.00302 2.16574 A12 1.84016 0.00000 -0.00006 0.00401 0.00547 1.84563 A13 1.75437 0.00000 -0.00415 0.00102 -0.00200 1.75237 A14 1.96099 0.00058 0.00242 -0.00040 -0.00513 1.95586 A15 1.08368 -0.00013 0.06621 -0.00409 0.06089 1.14457 A16 1.35011 -0.00009 0.07696 0.00204 0.07903 1.42914 A17 1.74128 0.00028 -0.06318 -0.00083 -0.06312 1.67817 A18 1.82311 -0.00020 0.00478 0.00178 0.00665 1.82976 A19 1.92130 0.00053 -0.04635 0.00097 -0.04313 1.87817 A20 1.98138 -0.00023 -0.00123 0.00100 0.00174 1.98312 A21 2.15220 0.00064 0.00067 0.00064 -0.00207 2.15013 A22 2.14960 -0.00041 0.00056 -0.00164 0.00033 2.14993 A23 2.14371 0.00020 -0.05164 -0.00419 -0.05510 2.08861 A24 2.09878 0.00018 0.00055 0.00040 -0.00029 2.09849 A25 2.19229 -0.00038 -0.00155 -0.00011 0.00082 2.19311 A26 1.99211 0.00021 0.00100 -0.00028 -0.00052 1.99159 A27 1.99417 0.00002 -0.00052 0.00045 -0.00107 1.99310 A28 2.18864 -0.00025 0.00111 -0.00130 0.00182 2.19046 A29 2.10038 0.00024 -0.00059 0.00085 -0.00075 2.09963 A30 1.96398 0.00016 -0.05628 0.00502 -0.04915 1.91483 A31 1.83279 0.00011 0.00032 0.00749 0.00970 1.84249 A32 2.15650 0.00033 -0.00003 0.00284 0.00067 2.15717 A33 2.15319 -0.00037 -0.00023 -0.00299 0.00009 2.15328 A34 1.97348 0.00004 0.00023 0.00014 -0.00077 1.97271 D1 -3.13791 0.00002 -0.00301 0.00508 0.00170 -3.13621 D2 0.00168 0.00001 -0.00379 0.00510 0.00069 0.00237 D3 -1.97813 -0.00013 0.07653 0.00260 0.07842 -1.89971 D4 -1.71135 -0.00010 0.08739 0.00820 0.09622 -1.61513 D5 0.00251 -0.00004 -0.00149 0.00044 -0.00096 0.00155 D6 -3.14108 -0.00005 -0.00227 0.00046 -0.00197 3.14013 D7 1.16228 -0.00019 0.07805 -0.00203 0.07576 1.23804 D8 1.42907 -0.00015 0.08891 0.00357 0.09356 1.52263 D9 -1.15327 0.00008 -0.08186 0.00824 -0.07283 -1.22610 D10 1.98633 0.00006 -0.08264 0.00826 -0.07384 1.91248 D11 0.00651 -0.00008 -0.00233 0.00576 0.00389 0.01040 D12 0.27329 -0.00004 0.00854 0.01137 0.02169 0.29498 D13 -1.40488 -0.00015 -0.09611 0.00375 -0.09436 -1.49924 D14 1.73471 -0.00017 -0.09689 0.00377 -0.09537 1.63935 D15 -0.24510 -0.00031 -0.01657 0.00128 -0.01764 -0.26274 D16 0.02168 -0.00027 -0.00570 0.00688 0.00017 0.02185 D17 2.98219 -0.00010 0.01210 -0.00882 0.00115 2.98334 D18 -0.91519 -0.00037 -0.02200 -0.00207 -0.02946 -0.94465 D19 -1.39787 0.00042 0.02942 -0.00879 0.02665 -1.37122 D20 0.98793 0.00014 -0.00467 -0.00204 -0.00395 0.98398 D21 0.73590 0.00006 0.03149 -0.01264 0.02074 0.75665 D22 3.12171 -0.00022 -0.00260 -0.00589 -0.00986 3.11185 D23 -3.10087 -0.00011 -0.00094 -0.00327 -0.00486 -3.10574 D24 -0.76064 -0.00041 -0.02276 -0.00334 -0.02912 -0.78976 D25 -0.99998 -0.00029 0.00611 -0.00505 -0.00261 -1.00258 D26 1.34025 -0.00059 -0.01572 -0.00511 -0.02686 1.31340 D27 0.92367 0.00022 0.02065 -0.00504 0.01923 0.94290 D28 -3.01928 -0.00008 -0.00117 -0.00510 -0.00502 -3.02431 D29 1.10559 -0.00040 -0.02360 0.00676 -0.02162 1.08397 D30 -1.25004 0.00008 -0.02984 0.00525 -0.02504 -1.27508 D31 1.89313 0.00012 -0.03197 0.00798 -0.02366 1.86947 D32 -2.16136 0.00014 0.03344 -0.00167 0.03330 -2.12806 D33 0.98352 0.00014 0.03441 -0.00372 0.03216 1.01568 D34 3.13937 -0.00001 0.00234 -0.00246 -0.00134 3.13803 D35 0.00107 -0.00001 0.00331 -0.00452 -0.00248 -0.00141 D36 -0.00049 0.00004 0.00001 0.00053 0.00017 -0.00032 D37 -3.13879 0.00003 0.00098 -0.00152 -0.00097 -3.13977 D38 3.07538 0.00005 0.01541 -0.00533 0.01002 3.08540 D39 -0.06592 0.00002 0.01593 -0.00660 0.00940 -0.05652 D40 -0.06310 0.00005 0.01633 -0.00728 0.00894 -0.05415 D41 3.07879 0.00002 0.01684 -0.00855 0.00833 3.08711 D42 -0.91728 0.00000 -0.05067 0.01426 -0.03975 -0.95703 D43 0.00331 0.00000 -0.00295 0.00236 0.00263 0.00594 D44 3.14039 0.00002 0.00020 -0.00025 -0.00054 3.13986 D45 2.22462 -0.00004 -0.05013 0.01292 -0.04040 2.18422 D46 -3.13798 -0.00003 -0.00241 0.00102 0.00198 -3.13600 D47 -0.00089 -0.00001 0.00074 -0.00159 -0.00119 -0.00208 Item Value Threshold Converged? Maximum Force 0.001615 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.282244 0.001800 NO RMS Displacement 0.069240 0.001200 NO Predicted change in Energy=-8.458873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.446779 0.630580 -0.305201 2 1 0 -2.958985 1.211249 0.449386 3 1 0 -1.987329 1.253885 -1.061045 4 6 0 -2.384639 -0.695913 -0.303034 5 1 0 -1.867728 -1.276373 -1.056001 6 1 0 -2.840786 -1.322505 0.450366 7 6 0 0.966992 -1.499884 0.513004 8 1 0 0.223439 -1.120687 1.198218 9 1 0 1.009982 -2.578427 0.474369 10 6 0 1.760876 -0.710011 -0.215204 11 1 0 2.501076 -1.146721 -0.892920 12 6 0 1.750620 0.757955 -0.203894 13 1 0 2.519481 1.216802 -0.833413 14 6 0 0.905169 1.521541 0.490381 15 1 0 0.133747 1.127392 1.128587 16 1 0 0.929670 2.601245 0.474466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081172 0.000000 3 H 1.082084 1.796479 0.000000 4 C 1.327950 2.129149 2.129355 0.000000 5 H 2.129664 3.105687 2.533088 1.082169 0.000000 6 H 2.130883 2.536509 3.106531 1.080878 1.793909 7 C 4.106357 4.771539 4.334615 3.541993 3.247672 8 H 3.529485 4.015781 3.953525 3.039121 3.078753 9 H 4.780654 5.487710 5.101764 3.958745 3.509785 10 C 4.416973 5.139067 4.315250 4.146469 3.767555 11 H 5.290131 6.097055 5.092834 4.941801 4.373768 12 C 4.200553 4.776257 3.866900 4.384510 4.237572 13 H 5.028559 5.626651 4.512707 5.290574 5.051046 14 C 3.558415 3.876809 3.293191 4.045917 4.231852 15 H 2.993607 3.167544 3.051140 3.422900 3.815286 16 H 3.986453 4.129692 3.561187 4.739240 5.020327 6 7 8 9 10 6 H 0.000000 7 C 3.812422 0.000000 8 H 3.160615 1.079898 0.000000 9 H 4.050473 1.080091 1.807654 0.000000 10 C 4.689715 1.335829 2.128411 2.128458 0.000000 11 H 5.510971 2.110630 3.092114 2.478431 1.094491 12 C 5.083048 2.495166 2.797767 3.484255 1.468046 13 H 6.068660 3.406382 3.855281 4.288664 2.161081 14 C 4.703443 3.022142 2.819071 4.101339 2.491969 15 H 3.912777 2.824148 2.250944 3.863791 2.798102 16 H 5.441758 4.101479 3.856859 5.180294 3.482953 11 12 13 14 15 11 H 0.000000 12 C 2.160031 0.000000 13 H 2.364344 1.094524 0.000000 14 C 3.402950 1.334117 2.109811 0.000000 15 H 3.855169 2.127503 3.090173 1.075990 0.000000 16 H 4.287926 2.128814 2.480873 1.080099 1.798225 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 -2.477119 0.649747 -0.161999 2 1 0 -2.939847 1.231448 0.623137 3 1 0 -2.058158 1.272369 -0.941563 4 6 0 -2.424845 -0.677162 -0.167596 5 1 0 -1.957324 -1.258693 -0.951391 6 1 0 -2.840678 -1.303084 0.609323 7 6 0 0.962792 -1.508311 0.447889 8 1 0 0.263552 -1.126151 1.176722 9 1 0 0.995405 -2.586994 0.403454 10 6 0 1.718465 -0.721652 -0.323192 11 1 0 2.414369 -1.161325 -1.044521 12 6 0 1.719828 0.746301 -0.306747 13 1 0 2.453843 1.201777 -0.978867 14 6 0 0.922265 1.513544 0.438302 15 1 0 0.186685 1.122751 1.119445 16 1 0 0.953835 2.593092 0.424325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2473687 1.7384942 1.3334487 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 131.1932712380 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000516 -0.000411 0.000534 Ang= 0.10 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) = 0.715885769541E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0034 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 0.000173438 -0.000711171 0.000313401 2 1 -0.000441071 -0.000696685 0.000400067 3 1 0.000428796 -0.000871886 -0.000423975 4 6 0.000233393 0.000432816 -0.000091790 5 1 0.000399364 0.000991879 -0.000575670 6 1 -0.000558787 0.000868588 0.000695531 7 6 0.000866177 0.001494252 -0.000431677 8 1 -0.001075301 -0.000377610 0.000544318 9 1 -0.000110026 0.000256520 0.000034699 10 6 0.000251139 -0.001066383 -0.000319538 11 1 0.000110705 -0.000114966 -0.000202921 12 6 0.001223463 -0.000346118 -0.000920796 13 1 0.000103653 0.000017978 -0.000230162 14 6 0.000781941 0.001115243 0.000254165 15 1 -0.002634235 -0.001027865 0.001397239 16 1 0.000247350 0.000035408 -0.000442890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634235 RMS 0.000746391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002568236 RMS 0.000494364 Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 18 19 DE= 4.48D-05 DEPred=-8.46D-05 R=-5.29D-01 Trust test=-5.29D-01 RLast= 6.27D-01 DXMaxT set to 5.05D-01 ITU= -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00069 0.00190 0.00731 0.00992 Eigenvalues --- 0.01059 0.01238 0.01503 0.01579 0.01833 Eigenvalues --- 0.02075 0.02133 0.02340 0.02597 0.02996 Eigenvalues --- 0.03113 0.03451 0.04040 0.04660 0.05277 Eigenvalues --- 0.05716 0.06105 0.06443 0.07099 0.07931 Eigenvalues --- 0.10618 0.10780 0.12206 0.19823 0.24352 Eigenvalues --- 0.25183 0.26111 0.26612 0.26999 0.27163 Eigenvalues --- 0.27728 0.27845 0.30491 0.44351 0.67997 Eigenvalues --- 0.74949 0.86257 Eigenvalue 1 is 4.46D-05 Eigenvector: R10 R8 R4 R9 D4 1 -0.46725 -0.39448 -0.38016 -0.19951 0.18160 D14 D13 D8 A4 D3 1 -0.18067 -0.17865 0.17839 -0.15893 0.15337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.82292187D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26214 -0.82816 0.99016 -1.20915 0.78501 Iteration 1 RMS(Cart)= 0.04266768 RMS(Int)= 0.00150949 Iteration 2 RMS(Cart)= 0.00052287 RMS(Int)= 0.00143313 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00143313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04312 0.00011 -0.00006 0.00016 0.00010 2.04322 R2 2.04484 -0.00002 -0.00007 0.00005 -0.00002 2.04482 R3 2.50946 -0.00232 0.00019 -0.00130 -0.00125 2.50822 R4 6.72443 0.00047 -0.04716 -0.08549 -0.12947 6.59496 R5 5.65710 -0.00073 0.05264 -0.08739 -0.03761 5.61949 R6 2.04500 0.00006 -0.00005 -0.00005 -0.00011 2.04489 R7 2.04256 0.00022 0.00008 0.00080 0.00085 2.04342 R8 6.69340 0.00024 -0.04982 -0.08606 -0.13475 6.55865 R9 5.74311 -0.00033 0.02235 -0.08124 -0.06196 5.68114 R10 5.97270 0.00003 -0.07945 -0.08894 -0.16691 5.80579 R11 2.04071 0.00094 0.00022 0.00273 0.00269 2.04340 R12 2.04108 -0.00026 0.00010 -0.00022 -0.00011 2.04096 R13 2.52435 -0.00033 -0.00189 0.00218 0.00054 2.52489 R14 2.06829 0.00025 -0.00002 0.00001 -0.00001 2.06828 R15 2.77420 -0.00015 -0.00021 0.00064 0.00057 2.77477 R16 2.06835 0.00021 -0.00003 0.00000 -0.00003 2.06832 R17 2.52112 0.00158 0.00184 -0.00083 0.00092 2.52204 R18 2.03333 0.00257 0.00524 0.00250 0.00608 2.03941 R19 2.04109 0.00005 -0.00002 -0.00003 -0.00005 2.04104 A1 1.95984 0.00078 0.00754 -0.00001 0.00402 1.96386 A2 2.16218 -0.00038 -0.00304 -0.00005 -0.00168 2.16050 A3 1.72718 0.00027 -0.04699 -0.00191 -0.04795 1.67923 A4 1.55577 -0.00006 -0.05425 -0.00586 -0.06028 1.49549 A5 2.16116 -0.00040 -0.00451 0.00005 -0.00234 2.15882 A6 1.17232 -0.00012 0.04588 -0.00330 0.04228 1.21460 A7 1.44340 0.00027 0.05446 0.00044 0.05532 1.49872 A8 1.77794 -0.00002 0.00449 0.00409 0.00847 1.78641 A9 1.69578 -0.00011 0.00088 0.00443 0.00550 1.70127 A10 2.16158 -0.00020 -0.00523 0.00043 -0.00276 2.15882 A11 2.16574 -0.00064 -0.00421 -0.00141 -0.00325 2.16249 A12 1.84563 0.00012 -0.00214 0.00282 0.00114 1.84677 A13 1.75237 0.00006 -0.00388 -0.00030 -0.00366 1.74871 A14 1.95586 0.00085 0.00944 0.00098 0.00600 1.96187 A15 1.14457 -0.00020 0.04781 0.00085 0.04846 1.19303 A16 1.42914 -0.00005 0.05330 0.00596 0.05940 1.48855 A17 1.67817 0.00035 -0.04156 -0.00436 -0.04544 1.63273 A18 1.82976 -0.00019 0.00089 0.00253 0.00340 1.83316 A19 1.87817 0.00051 -0.02936 -0.00419 -0.03228 1.84589 A20 1.98312 -0.00025 -0.00444 0.00064 -0.00250 1.98062 A21 2.15013 0.00071 0.00544 -0.00072 0.00247 2.15260 A22 2.14993 -0.00046 -0.00100 0.00008 0.00004 2.14996 A23 2.08861 0.00019 -0.03332 -0.00420 -0.03729 2.05132 A24 2.09849 0.00024 0.00213 -0.00112 0.00019 2.09868 A25 2.19311 -0.00052 -0.00460 0.00199 -0.00096 2.19215 A26 1.99159 0.00028 0.00247 -0.00087 0.00077 1.99236 A27 1.99310 0.00017 0.00038 0.00081 0.00055 1.99365 A28 2.19046 -0.00049 -0.00091 -0.00109 -0.00073 2.18973 A29 2.09963 0.00033 0.00053 0.00028 0.00018 2.09981 A30 1.91483 0.00014 -0.03891 -0.00107 -0.03888 1.87595 A31 1.84249 0.00011 -0.00099 0.00150 0.00134 1.84382 A32 2.15717 0.00030 0.00283 -0.00236 -0.00064 2.15653 A33 2.15328 -0.00043 -0.00407 0.00220 0.00010 2.15338 A34 1.97271 0.00013 0.00121 0.00016 0.00055 1.97326 D1 -3.13621 -0.00003 -0.00317 0.00338 0.00012 -3.13609 D2 0.00237 0.00000 -0.00274 0.00197 -0.00113 0.00124 D3 -1.89971 -0.00021 0.05323 0.00617 0.05903 -1.84068 D4 -1.61513 -0.00009 0.05885 0.01048 0.06939 -1.54573 D5 0.00155 -0.00002 -0.00218 0.00274 0.00065 0.00220 D6 3.14013 0.00001 -0.00176 0.00132 -0.00060 3.13953 D7 1.23804 -0.00020 0.05421 0.00552 0.05956 1.29760 D8 1.52263 -0.00008 0.05983 0.00984 0.06993 1.59255 D9 -1.22610 0.00013 -0.05998 0.00411 -0.05556 -1.28165 D10 1.91248 0.00016 -0.05955 0.00269 -0.05681 1.85567 D11 0.01040 -0.00005 -0.00358 0.00689 0.00336 0.01375 D12 0.29498 0.00007 0.00204 0.01121 0.01372 0.30870 D13 -1.49924 -0.00024 -0.06797 -0.00073 -0.06956 -1.56879 D14 1.63935 -0.00021 -0.06755 -0.00215 -0.07081 1.56853 D15 -0.26274 -0.00042 -0.01158 0.00205 -0.01065 -0.27339 D16 0.02185 -0.00030 -0.00595 0.00637 -0.00028 0.02156 D17 2.98334 -0.00012 0.01188 -0.00844 0.00197 2.98530 D18 -0.94465 -0.00049 -0.01618 -0.00520 -0.02477 -0.96942 D19 -1.37122 0.00062 0.02792 -0.00774 0.02377 -1.34745 D20 0.98398 0.00026 -0.00014 -0.00450 -0.00298 0.98101 D21 0.75665 0.00020 0.02691 -0.00912 0.01872 0.77537 D22 3.11185 -0.00017 -0.00115 -0.00589 -0.00802 3.10383 D23 -3.10574 -0.00019 -0.00052 -0.00570 -0.00666 -3.11239 D24 -0.78976 -0.00056 -0.01616 -0.00663 -0.02480 -0.81456 D25 -1.00258 -0.00047 0.00214 -0.00620 -0.00629 -1.00887 D26 1.31340 -0.00084 -0.01351 -0.00712 -0.02443 1.28897 D27 0.94290 0.00032 0.01658 -0.00324 0.01562 0.95852 D28 -3.02431 -0.00005 0.00093 -0.00416 -0.00252 -3.02683 D29 1.08397 -0.00056 -0.02069 0.00421 -0.01963 1.06435 D30 -1.27508 0.00007 -0.02206 0.00178 -0.02083 -1.29592 D31 1.86947 0.00003 -0.02403 0.00042 -0.02364 1.84583 D32 -2.12806 0.00014 0.02484 -0.00057 0.02539 -2.10267 D33 1.01568 0.00009 0.02561 -0.00110 0.02560 1.04128 D34 3.13803 0.00004 0.00310 0.00053 0.00275 3.14078 D35 -0.00141 -0.00002 0.00387 0.00000 0.00296 0.00155 D36 -0.00032 0.00000 0.00094 -0.00095 -0.00033 -0.00065 D37 -3.13977 -0.00005 0.00170 -0.00148 -0.00012 -3.13988 D38 3.08540 0.00011 0.01292 -0.00142 0.01141 3.09681 D39 -0.05652 0.00004 0.01325 -0.00108 0.01222 -0.04429 D40 -0.05415 0.00006 0.01365 -0.00192 0.01161 -0.04255 D41 3.08711 -0.00001 0.01397 -0.00158 0.01242 3.09953 D42 -0.95703 0.00005 -0.03894 0.00457 -0.03662 -0.99364 D43 0.00594 0.00001 -0.00590 0.00128 -0.00262 0.00332 D44 3.13986 0.00012 0.00017 0.00146 0.00119 3.14105 D45 2.18422 -0.00003 -0.03860 0.00493 -0.03576 2.14846 D46 -3.13600 -0.00006 -0.00556 0.00164 -0.00176 -3.13776 D47 -0.00208 0.00005 0.00051 0.00182 0.00205 -0.00003 Item Value Threshold Converged? Maximum Force 0.002568 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.173390 0.001800 NO RMS Displacement 0.042861 0.001200 NO Predicted change in Energy=-2.165147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387796 0.629451 -0.316633 2 1 0 -2.867231 1.207961 0.460871 3 1 0 -1.959019 1.251406 -1.091359 4 6 0 -2.328048 -0.696491 -0.319676 5 1 0 -1.843510 -1.273753 -1.096179 6 1 0 -2.753667 -1.321188 0.453548 7 6 0 0.939871 -1.497873 0.531302 8 1 0 0.210910 -1.118247 1.233977 9 1 0 0.982146 -2.576486 0.495659 10 6 0 1.714243 -0.710421 -0.220673 11 1 0 2.436776 -1.149341 -0.915792 12 6 0 1.702704 0.757863 -0.213768 13 1 0 2.446599 1.215974 -0.873090 14 6 0 0.882953 1.522337 0.510634 15 1 0 0.133703 1.126934 1.179192 16 1 0 0.904173 2.602004 0.490054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081224 0.000000 3 H 1.082071 1.798931 0.000000 4 C 1.327290 2.127653 2.127435 0.000000 5 H 2.127468 3.103435 2.527804 1.082112 0.000000 6 H 2.128857 2.531708 3.104262 1.081330 1.797858 7 C 4.039538 4.671244 4.312207 3.470687 3.232048 8 H 3.494583 3.934958 3.966237 3.006331 3.110378 9 H 4.721690 5.398236 5.081519 3.893140 3.495053 10 C 4.316386 5.013442 4.254376 4.043528 3.706948 11 H 5.176832 5.965280 5.011729 4.823275 4.285891 12 C 4.093807 4.641339 3.797626 4.286411 4.181117 13 H 4.901534 5.478714 4.411164 5.173108 4.965234 14 C 3.489902 3.763667 3.273620 3.990381 4.222981 15 H 2.973707 3.086771 3.090368 3.410527 3.853567 16 H 3.921578 4.020908 3.538764 4.688601 5.008731 6 7 8 9 10 6 H 0.000000 7 C 3.698579 0.000000 8 H 3.072291 1.081320 0.000000 9 H 3.941300 1.080030 1.807313 0.000000 10 C 4.559587 1.336113 2.131276 2.128685 0.000000 11 H 5.370785 2.110990 3.094665 2.478888 1.094485 12 C 4.962561 2.495072 2.800215 3.484304 1.468345 13 H 5.936323 3.406980 3.858319 4.289622 2.161710 14 C 4.616698 3.020817 2.819140 4.100051 2.492200 15 H 3.854447 2.821219 2.247176 3.860362 2.798857 16 H 5.364006 4.100240 3.856722 5.179080 3.483318 11 12 13 14 15 11 H 0.000000 12 C 2.160817 0.000000 13 H 2.365721 1.094510 0.000000 14 C 3.403957 1.334605 2.110341 0.000000 15 H 3.856752 2.130332 3.093425 1.079208 0.000000 16 H 4.289274 2.129289 2.481596 1.080072 1.801213 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 -2.416001 0.651071 -0.162657 2 1 0 -2.839179 1.231366 0.645564 3 1 0 -2.032719 1.271618 -0.961966 4 6 0 -2.368149 -0.675318 -0.172722 5 1 0 -1.939803 -1.254411 -0.980272 6 1 0 -2.748402 -1.298629 0.624878 7 6 0 0.940769 -1.507132 0.463531 8 1 0 0.262030 -1.123358 1.212719 9 1 0 0.971240 -2.585958 0.422655 10 6 0 1.671827 -0.724120 -0.334995 11 1 0 2.344122 -1.167153 -1.076369 12 6 0 1.673571 0.744182 -0.323850 13 1 0 2.377323 1.197855 -1.028737 14 6 0 0.908996 1.513502 0.453802 15 1 0 0.201044 1.122553 1.168401 16 1 0 0.938265 2.593004 0.434475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2106606 1.8157200 1.3829445 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 131.7476310751 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000285 -0.001186 0.000584 Ang= 0.15 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) = 0.715974425633E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0034 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 0.000014150 0.000221894 0.000244656 2 1 -0.000313703 -0.000459535 0.000263916 3 1 0.000334275 -0.000582151 -0.000278423 4 6 0.000138294 -0.000421279 0.000123059 5 1 0.000263177 0.000622795 -0.000377754 6 1 -0.000315660 0.000627899 0.000331527 7 6 0.000522617 0.001672381 -0.000375188 8 1 -0.000377688 -0.000397347 0.000043487 9 1 -0.000030477 0.000231225 0.000008750 10 6 -0.000092853 -0.000961973 0.000136808 11 1 0.000076255 -0.000066229 -0.000140597 12 6 0.000720208 -0.000232715 -0.000498986 13 1 0.000045966 -0.000015942 -0.000188171 14 6 0.000077579 0.000268718 0.000542507 15 1 -0.001303777 -0.000428348 0.000509155 16 1 0.000241638 -0.000079392 -0.000344747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672381 RMS 0.000468612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001090397 RMS 0.000284613 Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 19 20 DE= 8.87D-06 DEPred=-2.17D-05 R=-4.09D-01 Trust test=-4.09D-01 RLast= 3.65D-01 DXMaxT set to 2.52D-01 ITU= -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00034 0.00189 0.00728 0.01002 Eigenvalues --- 0.01056 0.01225 0.01506 0.01586 0.01834 Eigenvalues --- 0.02079 0.02139 0.02347 0.02608 0.02969 Eigenvalues --- 0.03125 0.03431 0.04068 0.04472 0.05298 Eigenvalues --- 0.05630 0.05803 0.06267 0.07541 0.07837 Eigenvalues --- 0.10627 0.10774 0.12087 0.20025 0.23091 Eigenvalues --- 0.24547 0.26087 0.26565 0.27030 0.27143 Eigenvalues --- 0.27523 0.27756 0.27991 0.43680 0.63089 Eigenvalues --- 0.69319 0.85511 Eigenvalue 1 is 6.94D-05 Eigenvector: R10 R8 R4 D4 D14 1 -0.46425 -0.38424 -0.36992 0.18758 -0.18494 D8 R9 D13 A4 D3 1 0.18489 -0.18336 -0.18324 -0.16244 0.16044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.16559892D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64920 0.43906 -1.40773 0.35231 -0.03285 Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.02826486 RMS(Int)= 0.00153948 Iteration 2 RMS(Cart)= 0.00011901 RMS(Int)= 0.00153406 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00153406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04322 0.00008 -0.00009 0.00008 -0.00002 2.04320 R2 2.04482 0.00000 -0.00001 0.00002 0.00001 2.04483 R3 2.50822 -0.00093 0.00070 -0.00047 0.00004 2.50825 R4 6.59496 0.00024 -0.10634 -0.01312 -0.11617 6.47879 R5 5.61949 -0.00046 -0.06108 -0.01224 -0.07625 5.54324 R6 2.04489 0.00006 0.00003 -0.00006 -0.00003 2.04487 R7 2.04342 -0.00004 0.00058 -0.00083 -0.00019 2.04323 R8 6.55865 0.00012 -0.10599 -0.01287 -0.11750 6.44115 R9 5.68114 -0.00022 -0.06551 -0.01307 -0.08169 5.59945 R10 5.80579 0.00007 -0.12065 -0.01432 -0.13375 5.67204 R11 2.04340 0.00022 0.00080 -0.00088 -0.00044 2.04296 R12 2.04096 -0.00023 0.00004 -0.00005 -0.00001 2.04095 R13 2.52489 -0.00087 -0.00123 0.00051 -0.00046 2.52443 R14 2.06828 0.00017 0.00008 -0.00009 -0.00001 2.06826 R15 2.77477 -0.00037 -0.00078 0.00052 -0.00007 2.77470 R16 2.06832 0.00014 0.00014 -0.00018 -0.00004 2.06828 R17 2.52204 0.00081 0.00033 0.00038 0.00069 2.52273 R18 2.03941 0.00109 0.00512 -0.00289 0.00056 2.03997 R19 2.04104 -0.00007 -0.00003 0.00000 -0.00003 2.04101 A1 1.96386 0.00053 0.00612 0.00074 0.00323 1.96709 A2 2.16050 -0.00020 -0.00153 -0.00083 -0.00124 2.15926 A3 1.67923 0.00019 -0.02391 0.00092 -0.02189 1.65734 A4 1.49549 0.00003 -0.02960 0.00083 -0.02923 1.46626 A5 2.15882 -0.00033 -0.00460 0.00009 -0.00199 2.15683 A6 1.21460 0.00002 0.01831 -0.00036 0.01813 1.23273 A7 1.49872 0.00017 0.02520 -0.00016 0.02605 1.52477 A8 1.78641 -0.00015 0.00528 0.00008 0.00502 1.79143 A9 1.70127 -0.00016 0.00305 -0.00016 0.00340 1.70467 A10 2.15882 -0.00014 -0.00426 -0.00026 -0.00221 2.15661 A11 2.16249 -0.00040 -0.00351 -0.00112 -0.00214 2.16035 A12 1.84677 -0.00001 0.00245 0.00027 0.00294 1.84972 A13 1.74871 -0.00001 -0.00011 -0.00052 -0.00018 1.74854 A14 1.96187 0.00054 0.00777 0.00138 0.00435 1.96622 A15 1.19303 -0.00008 0.02066 0.00055 0.02136 1.21440 A16 1.48855 -0.00005 0.02722 0.00118 0.02898 1.51753 A17 1.63273 0.00025 -0.02210 -0.00086 -0.02258 1.61014 A18 1.83316 -0.00016 0.00350 -0.00018 0.00328 1.83643 A19 1.84589 0.00049 -0.01669 0.00002 -0.01549 1.83039 A20 1.98062 -0.00018 -0.00327 -0.00025 -0.00181 1.97881 A21 2.15260 0.00058 0.00442 0.00080 0.00246 2.15506 A22 2.14996 -0.00040 -0.00115 -0.00055 -0.00066 2.14931 A23 2.05132 0.00023 -0.01807 0.00012 -0.01743 2.03389 A24 2.09868 0.00019 0.00139 0.00048 0.00099 2.09967 A25 2.19215 -0.00038 -0.00296 -0.00088 -0.00207 2.19008 A26 1.99236 0.00019 0.00156 0.00040 0.00108 1.99344 A27 1.99365 0.00008 0.00033 0.00101 0.00061 1.99426 A28 2.18973 -0.00034 -0.00085 -0.00178 -0.00118 2.18855 A29 2.09981 0.00025 0.00052 0.00078 0.00057 2.10038 A30 1.87595 0.00022 -0.01905 0.00072 -0.01733 1.85862 A31 1.84382 0.00005 0.00391 -0.00167 0.00282 1.84665 A32 2.15653 0.00030 0.00280 -0.00061 0.00110 2.15763 A33 2.15338 -0.00038 -0.00345 -0.00011 -0.00164 2.15174 A34 1.97326 0.00008 0.00062 0.00072 0.00055 1.97382 D1 -3.13609 0.00000 -0.00074 0.00006 -0.00068 -3.13677 D2 0.00124 0.00000 -0.00043 -0.00059 -0.00130 -0.00006 D3 -1.84068 -0.00012 0.02629 0.00086 0.02665 -1.81404 D4 -1.54573 -0.00010 0.03296 0.00109 0.03406 -1.51168 D5 0.00220 -0.00003 -0.00097 0.00056 -0.00040 0.00180 D6 3.13953 -0.00003 -0.00066 -0.00009 -0.00102 3.13850 D7 1.29760 -0.00015 0.02606 0.00136 0.02692 1.32453 D8 1.59255 -0.00014 0.03273 0.00159 0.03433 1.62689 D9 -1.28165 0.00005 -0.02680 0.00093 -0.02526 -1.30691 D10 1.85567 0.00005 -0.02649 0.00029 -0.02588 1.82979 D11 0.01375 -0.00007 0.00023 0.00174 0.00206 0.01582 D12 0.30870 -0.00005 0.00690 0.00197 0.00948 0.31818 D13 -1.56879 -0.00010 -0.03407 0.00085 -0.03389 -1.60268 D14 1.56853 -0.00010 -0.03376 0.00020 -0.03451 1.53402 D15 -0.27339 -0.00021 -0.00704 0.00165 -0.00657 -0.27995 D16 0.02156 -0.00020 -0.00037 0.00188 0.00085 0.02241 D17 2.98530 -0.00007 0.00246 -0.00108 0.00005 2.98536 D18 -0.96942 -0.00036 -0.00645 -0.00189 -0.01170 -0.98112 D19 -1.34745 0.00042 0.00717 -0.00061 0.01043 -1.33703 D20 0.98101 0.00013 -0.00174 -0.00142 -0.00132 0.97968 D21 0.77537 0.00012 0.00729 -0.00055 0.00755 0.78292 D22 3.10383 -0.00017 -0.00163 -0.00136 -0.00420 3.09963 D23 -3.11239 -0.00012 -0.00122 -0.00239 -0.00403 -3.11642 D24 -0.81456 -0.00040 -0.00694 -0.00315 -0.01216 -0.82672 D25 -1.00887 -0.00028 0.00016 -0.00269 -0.00500 -1.01387 D26 1.28897 -0.00056 -0.00556 -0.00346 -0.01314 1.27582 D27 0.95852 0.00021 0.00504 -0.00091 0.00631 0.96483 D28 -3.02683 -0.00007 -0.00068 -0.00168 -0.00182 -3.02866 D29 1.06435 -0.00036 -0.00528 0.00130 -0.00793 1.05641 D30 -1.29592 0.00008 -0.00917 0.00118 -0.00855 -1.30446 D31 1.84583 0.00012 -0.00974 0.00000 -0.00964 1.83618 D32 -2.10267 0.00009 0.00877 0.00031 0.01049 -2.09218 D33 1.04128 0.00008 0.00909 0.00016 0.01065 1.05193 D34 3.14078 0.00000 0.00173 0.00097 0.00159 -3.14082 D35 0.00155 -0.00001 0.00205 0.00082 0.00175 0.00329 D36 -0.00065 0.00004 0.00110 -0.00033 0.00039 -0.00026 D37 -3.13988 0.00003 0.00143 -0.00047 0.00055 -3.13933 D38 3.09681 0.00003 0.00275 0.00122 0.00385 3.10066 D39 -0.04429 0.00000 0.00287 0.00067 0.00359 -0.04070 D40 -0.04255 0.00003 0.00305 0.00108 0.00400 -0.03854 D41 3.09953 0.00000 0.00318 0.00053 0.00374 3.10327 D42 -0.99364 0.00002 -0.01052 -0.00067 -0.01349 -1.00713 D43 0.00332 -0.00007 -0.00350 -0.00064 -0.00206 0.00126 D44 3.14105 0.00002 0.00011 0.00111 0.00070 -3.14143 D45 2.14846 -0.00002 -0.01039 -0.00126 -0.01377 2.13470 D46 -3.13776 -0.00010 -0.00336 -0.00122 -0.00234 -3.14010 D47 -0.00003 -0.00001 0.00025 0.00053 0.00042 0.00040 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.111266 0.001800 NO RMS Displacement 0.028298 0.001200 NO Predicted change in Energy=-1.306952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342885 0.629634 -0.317858 2 1 0 -2.808527 1.206137 0.469447 3 1 0 -1.927550 1.250694 -1.100590 4 6 0 -2.283372 -0.696329 -0.323538 5 1 0 -1.812894 -1.270714 -1.110727 6 1 0 -2.694788 -1.319905 0.458093 7 6 0 0.916267 -1.495782 0.537354 8 1 0 0.194104 -1.116281 1.246725 9 1 0 0.957851 -2.574480 0.503672 10 6 0 1.682757 -0.711103 -0.225089 11 1 0 2.397312 -1.151460 -0.927498 12 6 0 1.670682 0.757145 -0.219427 13 1 0 2.404055 1.215527 -0.890214 14 6 0 0.860619 1.520898 0.517205 15 1 0 0.120171 1.125629 1.196050 16 1 0 0.881005 2.600520 0.494462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081215 0.000000 3 H 1.082075 1.800867 0.000000 4 C 1.327310 2.126967 2.126339 0.000000 5 H 2.126230 3.102100 2.524033 1.082097 0.000000 6 H 2.127590 2.528627 3.102600 1.081230 1.800376 7 C 3.983824 4.602072 4.279402 3.408511 3.196114 8 H 3.454338 3.874736 3.951439 2.963102 3.099915 9 H 4.672913 5.336650 5.052836 3.836307 3.461664 10 C 4.244051 4.932526 4.201126 3.967377 3.649259 11 H 5.100336 5.883067 4.950226 4.741383 4.215878 12 C 4.016798 4.554059 3.737287 4.214020 4.128188 13 H 4.817084 5.387001 4.336854 5.093946 4.900274 14 C 3.428428 3.682931 3.234834 3.937971 4.194154 15 H 2.933355 3.018560 3.079506 3.377232 3.847131 16 H 3.864935 3.944309 3.500600 4.642372 4.981985 6 7 8 9 10 6 H 0.000000 7 C 3.616204 0.000000 8 H 3.001516 1.081087 0.000000 9 H 3.862357 1.080025 1.806040 0.000000 10 C 4.472167 1.335869 2.132251 2.128087 0.000000 11 H 5.279936 2.111360 3.095579 2.478968 1.094478 12 C 4.881649 2.493500 2.799931 3.482920 1.468309 13 H 5.851884 3.406268 3.858461 4.289357 2.162075 14 C 4.551327 3.017261 2.816231 4.096555 2.491735 15 H 3.801212 2.817702 2.243701 3.856410 2.799088 16 H 5.306350 4.096679 3.853874 5.175579 3.482444 11 12 13 14 15 11 H 0.000000 12 C 2.161511 0.000000 13 H 2.367290 1.094488 0.000000 14 C 3.404422 1.334971 2.110989 0.000000 15 H 3.857455 2.131534 3.094625 1.079505 0.000000 16 H 4.289349 2.128676 2.480971 1.080054 1.801776 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 -2.369282 0.650835 -0.164163 2 1 0 -2.777164 1.229207 0.653238 3 1 0 -2.000850 1.270395 -0.971188 4 6 0 -2.321838 -0.675570 -0.176516 5 1 0 -1.909105 -1.251866 -0.994115 6 1 0 -2.686455 -1.297677 0.629148 7 6 0 0.920337 -1.504692 0.470632 8 1 0 0.249660 -1.120908 1.226709 9 1 0 0.950208 -2.583613 0.432033 10 6 0 1.641912 -0.724581 -0.338876 11 1 0 2.304925 -1.169171 -1.087632 12 6 0 1.643044 0.743697 -0.329358 13 1 0 2.334748 1.197564 -1.045916 14 6 0 0.889802 1.512398 0.460498 15 1 0 0.192118 1.121680 1.185693 16 1 0 0.918066 2.591863 0.438725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2005390 1.8800021 1.4224189 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 132.2420112179 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000118 0.000143 -0.000012 Ang= 0.02 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) = 0.716019567065E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0034 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 -0.000070822 0.000231947 0.000180352 2 1 -0.000224420 -0.000299179 0.000161281 3 1 0.000247552 -0.000382990 -0.000164216 4 6 0.000085323 -0.000291409 0.000125231 5 1 0.000195764 0.000380668 -0.000223093 6 1 -0.000257560 0.000366611 0.000195443 7 6 0.000437509 0.001029926 -0.000358020 8 1 -0.000331629 -0.000187830 0.000095044 9 1 -0.000014361 0.000140748 -0.000007646 10 6 -0.000009212 -0.000622810 0.000130320 11 1 0.000045921 -0.000036036 -0.000084226 12 6 0.000425209 -0.000065815 -0.000285470 13 1 0.000022067 -0.000014644 -0.000116010 14 6 0.000293010 0.000200913 0.000146529 15 1 -0.001042320 -0.000403868 0.000444716 16 1 0.000197969 -0.000046232 -0.000240233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042320 RMS 0.000323296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000940350 RMS 0.000196362 Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 20 21 DE= 4.51D-06 DEPred=-1.31D-06 R=-3.45D+00 Trust test=-3.45D+00 RLast= 2.68D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00005 0.00025 0.00192 0.00701 0.00981 Eigenvalues --- 0.01057 0.01222 0.01488 0.01574 0.01836 Eigenvalues --- 0.02080 0.02144 0.02315 0.02608 0.02905 Eigenvalues --- 0.03122 0.03375 0.04085 0.04356 0.05278 Eigenvalues --- 0.05536 0.05800 0.06274 0.07445 0.07765 Eigenvalues --- 0.10627 0.10769 0.11930 0.20019 0.22377 Eigenvalues --- 0.24600 0.26081 0.26578 0.26995 0.27105 Eigenvalues --- 0.27368 0.27752 0.27913 0.43766 0.60433 Eigenvalues --- 0.68398 0.85424 Eigenvalue 1 is 4.85D-05 Eigenvector: R5 D13 D14 R9 D4 1 0.34109 -0.24135 -0.23977 0.22476 0.21970 D9 D10 D8 D3 A4 1 -0.21914 -0.21757 0.21581 0.20531 -0.20293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.91430195D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.51612 0.00034 0.00413 0.00778 0.47162 Iteration 1 RMS(Cart)= 0.07590789 RMS(Int)= 0.02591688 Iteration 2 RMS(Cart)= 0.02871280 RMS(Int)= 0.00564528 Iteration 3 RMS(Cart)= 0.00026919 RMS(Int)= 0.00564062 Iteration 4 RMS(Cart)= 0.00000341 RMS(Int)= 0.00564062 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00564062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04320 0.00005 0.00023 -0.00028 -0.00005 2.04316 R2 2.04483 -0.00001 0.00020 -0.00019 0.00001 2.04484 R3 2.50825 -0.00052 0.00011 0.00073 -0.00007 2.50819 R4 6.47879 0.00024 0.55815 -0.22906 0.34113 6.81992 R5 5.54324 -0.00036 0.26375 -0.11449 0.13795 5.68118 R6 2.04487 0.00005 0.00027 0.00008 0.00034 2.04521 R7 2.04323 -0.00001 0.00188 -0.00170 0.00002 2.04325 R8 6.44115 0.00014 0.57826 -0.23144 0.35246 6.79361 R9 5.59945 -0.00017 0.32667 -0.12478 0.19001 5.78946 R10 5.67204 0.00006 0.67384 -0.25459 0.42358 6.09562 R11 2.04296 0.00027 0.00246 -0.00107 -0.00029 2.04267 R12 2.04095 -0.00014 0.00031 -0.00006 0.00025 2.04120 R13 2.52443 -0.00056 -0.00103 -0.00054 -0.00079 2.52363 R14 2.06826 0.00010 0.00013 -0.00024 -0.00011 2.06815 R15 2.77470 -0.00025 0.00012 -0.00035 0.00063 2.77533 R16 2.06828 0.00008 0.00007 -0.00021 -0.00014 2.06814 R17 2.52273 0.00042 0.00088 -0.00043 0.00076 2.52349 R18 2.03997 0.00094 0.00932 -0.00206 0.00096 2.04093 R19 2.04101 -0.00004 0.00019 -0.00020 -0.00001 2.04100 A1 1.96709 0.00035 0.01308 -0.00483 -0.00506 1.96203 A2 2.15926 -0.00013 -0.00431 0.00111 0.00044 2.15970 A3 1.65734 0.00016 0.16481 -0.06311 0.10598 1.76332 A4 1.46626 0.00004 0.21257 -0.07659 0.13533 1.60159 A5 2.15683 -0.00022 -0.00877 0.00371 0.00463 2.16146 A6 1.23273 -0.00001 -0.13838 0.04887 -0.08870 1.14402 A7 1.52477 0.00013 -0.18488 0.06598 -0.11705 1.40772 A8 1.79143 -0.00012 -0.03080 0.01385 -0.01942 1.77201 A9 1.70467 -0.00014 -0.02565 0.00764 -0.01584 1.68883 A10 2.15661 -0.00009 -0.00827 0.00326 0.00394 2.16055 A11 2.16035 -0.00024 -0.00789 0.00374 0.00472 2.16507 A12 1.84972 -0.00002 -0.00925 0.00467 -0.00449 1.84522 A13 1.74854 -0.00003 0.00907 -0.00230 0.00827 1.75681 A14 1.96622 0.00034 0.01615 -0.00700 -0.00865 1.95757 A15 1.21440 -0.00007 -0.16057 0.05433 -0.10576 1.10864 A16 1.51753 -0.00003 -0.20331 0.07043 -0.13211 1.38542 A17 1.61014 0.00018 0.15867 -0.05715 0.10338 1.71352 A18 1.83643 -0.00010 -0.01289 0.00529 -0.00909 1.82734 A19 1.83039 0.00035 0.10703 -0.04397 0.06855 1.89894 A20 1.97881 -0.00011 -0.00601 0.00208 0.00315 1.98196 A21 2.15506 0.00039 0.00884 -0.00337 -0.00536 2.14970 A22 2.14931 -0.00027 -0.00284 0.00129 0.00221 2.15152 A23 2.03389 0.00016 0.13655 -0.05629 0.08369 2.11757 A24 2.09967 0.00013 0.00279 -0.00028 -0.00078 2.09889 A25 2.19008 -0.00025 -0.00552 0.00071 0.00176 2.19184 A26 1.99344 0.00012 0.00272 -0.00043 -0.00099 1.99245 A27 1.99426 0.00006 0.00184 -0.00085 -0.00208 1.99218 A28 2.18855 -0.00023 -0.00396 0.00128 0.00346 2.19201 A29 2.10038 0.00017 0.00212 -0.00043 -0.00138 2.09900 A30 1.85862 0.00020 0.12458 -0.05006 0.07902 1.93764 A31 1.84665 0.00003 -0.01501 0.00717 -0.00530 1.84134 A32 2.15763 0.00019 0.00489 -0.00444 -0.00339 2.15424 A33 2.15174 -0.00028 -0.00677 0.00272 0.00217 2.15391 A34 1.97382 0.00009 0.00184 0.00173 0.00122 1.97503 D1 -3.13677 0.00001 -0.00483 0.00026 -0.00446 -3.14123 D2 -0.00006 0.00001 -0.00002 0.00074 0.00003 -0.00003 D3 -1.81404 -0.00009 -0.20230 0.06911 -0.13429 -1.94833 D4 -1.51168 -0.00007 -0.24320 0.08529 -0.15866 -1.67033 D5 0.00180 -0.00003 -0.00080 -0.00145 -0.00227 -0.00048 D6 3.13850 -0.00002 0.00401 -0.00097 0.00222 3.14072 D7 1.32453 -0.00013 -0.19826 0.06739 -0.13210 1.19242 D8 1.62689 -0.00011 -0.23917 0.08358 -0.15647 1.47042 D9 -1.30691 0.00007 0.18425 -0.06905 0.11666 -1.19025 D10 1.82979 0.00007 0.18906 -0.06856 0.12115 1.95094 D11 0.01582 -0.00003 -0.01322 -0.00020 -0.01317 0.00264 D12 0.31818 -0.00001 -0.05412 0.01598 -0.03754 0.28064 D13 -1.60268 -0.00005 0.23723 -0.08702 0.14902 -1.45367 D14 1.53402 -0.00005 0.24204 -0.08654 0.15351 1.68753 D15 -0.27995 -0.00016 0.03976 -0.01818 0.01919 -0.26077 D16 0.02241 -0.00013 -0.00114 -0.00199 -0.00518 0.01723 D17 2.98536 -0.00004 -0.00004 0.00702 0.00204 2.98740 D18 -0.98112 -0.00023 0.08734 -0.01785 0.05807 -0.92305 D19 -1.33703 0.00027 -0.07790 0.02116 -0.04302 -1.38005 D20 0.97968 0.00008 0.00949 -0.00371 0.01300 0.99269 D21 0.78292 0.00007 -0.05732 0.02363 -0.03164 0.75128 D22 3.09963 -0.00012 0.03007 -0.00124 0.02438 3.12401 D23 -3.11642 -0.00007 0.01871 0.00041 0.01834 -3.09808 D24 -0.82672 -0.00025 0.08596 -0.02104 0.05882 -0.76790 D25 -1.01387 -0.00017 0.01669 0.00884 0.01626 -0.99761 D26 1.27582 -0.00035 0.08395 -0.01262 0.05674 1.33256 D27 0.96483 0.00012 -0.05390 0.01711 -0.02964 0.93519 D28 -3.02866 -0.00005 0.01335 -0.00434 0.01084 -3.01782 D29 1.05641 -0.00022 0.06462 -0.01545 0.03486 1.09127 D30 -1.30446 0.00007 0.06580 -0.02182 0.04167 -1.26280 D31 1.83618 0.00010 0.06630 -0.02203 0.04508 1.88126 D32 -2.09218 0.00004 -0.09080 0.03065 -0.05417 -2.14636 D33 1.05193 0.00003 -0.08819 0.02964 -0.05246 0.99947 D34 -3.14082 -0.00001 0.00169 -0.00079 -0.00384 3.13853 D35 0.00329 -0.00001 0.00430 -0.00180 -0.00212 0.00117 D36 -0.00026 0.00003 0.00223 -0.00101 -0.00010 -0.00036 D37 -3.13933 0.00003 0.00484 -0.00203 0.00161 -3.13772 D38 3.10066 0.00002 -0.03270 0.00730 -0.02587 3.07479 D39 -0.04070 0.00000 -0.03221 0.00777 -0.02431 -0.06501 D40 -0.03854 0.00002 -0.03024 0.00634 -0.02425 -0.06279 D41 3.10327 0.00000 -0.02974 0.00680 -0.02269 3.08059 D42 -1.00713 0.00002 0.11762 -0.03632 0.07266 -0.93447 D43 0.00126 -0.00005 -0.00799 -0.00180 -0.00200 -0.00075 D44 -3.14143 0.00000 -0.00069 -0.00035 -0.00289 3.13886 D45 2.13470 0.00000 0.11814 -0.03583 0.07431 2.20901 D46 -3.14010 -0.00007 -0.00747 -0.00131 -0.00035 -3.14045 D47 0.00040 -0.00002 -0.00017 0.00014 -0.00124 -0.00084 Item Value Threshold Converged? Maximum Force 0.000940 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.411011 0.001800 NO RMS Displacement 0.100487 0.001200 NO Predicted change in Energy=-4.492363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.487142 0.631526 -0.299783 2 1 0 -3.026025 1.213860 0.434701 3 1 0 -2.004550 1.251004 -1.044267 4 6 0 -2.424559 -0.694220 -0.287985 5 1 0 -1.885117 -1.277900 -1.022593 6 1 0 -2.904740 -1.316372 0.454599 7 6 0 0.989219 -1.501432 0.498608 8 1 0 0.233962 -1.122961 1.172973 9 1 0 1.031783 -2.580046 0.459634 10 6 0 1.794047 -0.710162 -0.215232 11 1 0 2.545026 -1.144927 -0.882137 12 6 0 1.783494 0.758340 -0.198072 13 1 0 2.568183 1.218767 -0.806356 14 6 0 0.922392 1.521520 0.479627 15 1 0 0.130269 1.121935 1.095501 16 1 0 0.948562 2.601198 0.468848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081191 0.000000 3 H 1.082083 1.797814 0.000000 4 C 1.327275 2.127159 2.128912 0.000000 5 H 2.128566 3.103907 2.531815 1.082280 0.000000 6 H 2.130208 2.533215 3.106181 1.081239 1.795329 7 C 4.155962 4.847584 4.349600 3.595024 3.259728 8 H 3.556914 4.078393 3.944971 3.063650 3.055325 9 H 4.824287 5.555191 5.114488 4.007690 3.521490 10 C 4.487299 5.230427 4.354632 4.219264 3.809253 11 H 5.368206 6.191490 5.144455 5.025230 4.434364 12 C 4.273728 4.872306 3.912549 4.452609 4.276075 13 H 5.114468 5.730219 4.579032 5.371751 5.109989 14 C 3.608946 3.960640 3.310955 4.086663 4.239756 15 H 3.006353 3.226034 3.025346 3.426310 3.782500 16 H 4.034162 4.209895 3.582375 4.776037 5.030063 6 7 8 9 10 6 H 0.000000 7 C 3.898602 0.000000 8 H 3.225665 1.080935 0.000000 9 H 4.134381 1.080157 1.807890 0.000000 10 C 4.784847 1.335449 2.128704 2.129074 0.000000 11 H 5.613930 2.110471 3.092730 2.479883 1.094419 12 C 5.168166 2.494556 2.796446 3.484605 1.468641 13 H 6.161966 3.405223 3.853573 4.288850 2.160899 14 C 4.764578 3.023751 2.819210 4.103074 2.494598 15 H 3.945551 2.824204 2.248625 3.862864 2.800493 16 H 5.495043 4.102940 3.856917 5.181921 3.485387 11 12 13 14 15 11 H 0.000000 12 C 2.161089 0.000000 13 H 2.365022 1.094413 0.000000 14 C 3.405479 1.335371 2.110460 0.000000 15 H 3.857560 2.130419 3.093520 1.080013 0.000000 16 H 4.290375 2.130263 2.482023 1.080049 1.802919 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 -2.519999 0.647586 -0.164788 2 1 0 -3.014489 1.230619 0.599755 3 1 0 -2.074871 1.266706 -0.932547 4 6 0 -2.465019 -0.678543 -0.160499 5 1 0 -1.969985 -1.262925 -0.925201 6 1 0 -2.907859 -1.300345 0.605224 7 6 0 0.981506 -1.508803 0.436443 8 1 0 0.266439 -1.128130 1.152117 9 1 0 1.015252 -2.587512 0.391886 10 6 0 1.751111 -0.719923 -0.317746 11 1 0 2.461966 -1.156888 -1.025912 12 6 0 1.750536 0.748549 -0.295515 13 1 0 2.503748 1.206353 -0.944227 14 6 0 0.932331 1.514542 0.430440 15 1 0 0.172484 1.117596 1.087323 16 1 0 0.964512 2.594075 0.421576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2706298 1.6861138 1.2999638 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 130.7897271721 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000523 0.001759 -0.001171 Ang= -0.25 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) = 0.715323062458E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0034 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 -0.000067374 0.000099154 0.000362547 2 1 -0.000318836 -0.000426793 0.000411736 3 1 0.000421088 -0.000797489 -0.000351193 4 6 0.000247477 -0.000571035 -0.000199286 5 1 0.000471676 0.000855194 -0.000426798 6 1 -0.000455331 0.000858097 0.000522470 7 6 0.000146257 0.001346072 0.000085235 8 1 -0.000725403 -0.000529856 0.000275137 9 1 -0.000052937 0.000328027 -0.000027415 10 6 0.000280235 -0.000340031 -0.000303457 11 1 0.000112802 -0.000031449 -0.000230303 12 6 0.000381593 0.000376762 0.000022800 13 1 0.000118026 0.000072740 -0.000209998 14 6 0.000272823 -0.000899822 0.000065028 15 1 -0.001081259 -0.000150150 0.000329218 16 1 0.000249164 -0.000189420 -0.000325719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346072 RMS 0.000462031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001263466 RMS 0.000311503 Search for a local minimum. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 21 22 DE= -6.97D-05 DEPred=-4.49D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 8.86D-01 DXNew= 2.1213D-01 2.6579D+00 Trust test= 1.55D+00 RLast= 8.86D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00001 0.00020 0.00192 0.00613 0.00931 Eigenvalues --- 0.01059 0.01213 0.01456 0.01582 0.01839 Eigenvalues --- 0.02067 0.02128 0.02343 0.02630 0.02805 Eigenvalues --- 0.03170 0.03384 0.04042 0.04513 0.05206 Eigenvalues --- 0.05601 0.06000 0.06143 0.07718 0.08545 Eigenvalues --- 0.10635 0.10777 0.12423 0.19912 0.22702 Eigenvalues --- 0.24325 0.26083 0.26568 0.26991 0.27314 Eigenvalues --- 0.27434 0.27866 0.27929 0.44188 0.65024 Eigenvalues --- 0.78385 0.88306 Eigenvalue 1 is 1.25D-05 Eigenvector: R5 D14 D13 D4 D8 1 -0.25053 0.24586 0.24261 -0.23712 -0.23151 R10 D3 D10 D7 A4 1 0.22375 -0.21671 0.21165 -0.21110 0.21101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.61109790D-05. EnCoef did 6 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.32923 0.24231 0.00000 0.00000 0.42846 Iteration 1 RMS(Cart)= 0.14260150 RMS(Int)= 0.18477567 Iteration 2 RMS(Cart)= 0.10476352 RMS(Int)= 0.09435612 Iteration 3 RMS(Cart)= 0.06520601 RMS(Int)= 0.04410964 Iteration 4 RMS(Cart)= 0.01468368 RMS(Int)= 0.03579903 Iteration 5 RMS(Cart)= 0.00785462 RMS(Int)= 0.03453237 Iteration 6 RMS(Cart)= 0.00027355 RMS(Int)= 0.03453199 Iteration 7 RMS(Cart)= 0.00002777 RMS(Int)= 0.03453198 Iteration 8 RMS(Cart)= 0.00000320 RMS(Int)= 0.03453198 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.03453198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04316 0.00021 0.00011 0.00090 0.00101 2.04416 R2 2.04484 -0.00003 0.00004 0.00096 0.00100 2.04584 R3 2.50819 -0.00126 -0.00009 -0.00486 -0.00378 2.50440 R4 6.81992 0.00025 -0.01108 -0.00614 -0.11393 6.70599 R5 5.68118 -0.00047 0.01878 -1.07285 -0.95717 4.72402 R6 2.04521 0.00006 -0.00017 0.00142 0.00125 2.04646 R7 2.04325 0.00008 0.00008 0.00478 0.02527 2.06851 R8 6.79361 0.00007 -0.01343 0.08671 0.03596 6.82957 R9 5.78946 -0.00031 0.00399 -0.68448 -0.60971 5.17975 R10 6.09562 0.00001 -0.02520 0.31145 0.25253 6.34815 R11 2.04267 0.00039 0.00015 0.00701 0.03414 2.07681 R12 2.04120 -0.00033 -0.00010 0.00045 0.00035 2.04155 R13 2.52363 -0.00008 0.00094 -0.00076 -0.00434 2.51929 R14 2.06815 0.00023 0.00007 0.00019 0.00027 2.06842 R15 2.77533 -0.00065 -0.00011 0.00328 0.00256 2.77789 R16 2.06814 0.00023 0.00006 -0.00014 -0.00008 2.06806 R17 2.52349 -0.00021 -0.00081 0.00826 0.01012 2.53361 R18 2.04093 0.00083 -0.00192 0.02713 0.11700 2.15793 R19 2.04100 -0.00018 0.00008 -0.00012 -0.00004 2.04095 A1 1.96203 0.00063 0.00186 0.01122 0.10473 2.06676 A2 2.15970 -0.00025 0.00010 -0.00908 -0.04209 2.11760 A3 1.76332 0.00023 -0.01271 0.51745 0.45579 2.21911 A4 1.60159 0.00010 -0.01590 0.60204 0.58501 2.18660 A5 2.16146 -0.00039 -0.00196 -0.00213 -0.06276 2.09870 A6 1.14402 -0.00006 0.01104 -0.47908 -0.44409 0.69994 A7 1.40772 0.00004 0.01302 -0.56056 -0.55715 0.85057 A8 1.77201 -0.00014 0.00154 -0.05005 -0.04248 1.72953 A9 1.68883 -0.00013 0.00211 -0.02895 -0.03488 1.65395 A10 2.16055 -0.00029 -0.00141 -0.00214 -0.05231 2.10824 A11 2.16507 -0.00045 -0.00215 -0.00765 -0.06171 2.10336 A12 1.84522 -0.00009 -0.00108 0.05118 0.03294 1.87817 A13 1.75681 -0.00007 -0.00305 0.07962 0.07087 1.82768 A14 1.95757 0.00073 0.00356 0.00979 0.11401 2.07158 A15 1.10864 -0.00003 0.01494 -0.53007 -0.49600 0.61264 A16 1.38542 0.00002 0.01688 -0.58140 -0.56743 0.81799 A17 1.71352 0.00029 -0.01316 0.43294 0.39665 2.11018 A18 1.82734 -0.00018 0.00039 0.02111 0.02207 1.84941 A19 1.89894 0.00050 -0.00703 0.28825 0.22661 2.12555 A20 1.98196 -0.00024 -0.00101 -0.00261 -0.02589 1.95607 A21 2.14970 0.00065 0.00237 -0.00202 0.03666 2.18636 A22 2.15152 -0.00041 -0.00136 0.00462 -0.01080 2.14072 A23 2.11757 0.00025 -0.00908 0.40537 0.36345 2.48102 A24 2.09889 0.00031 0.00014 0.00061 0.01537 2.11426 A25 2.19184 -0.00048 -0.00023 -0.00302 -0.03226 2.15958 A26 1.99245 0.00017 0.00009 0.00237 0.01681 2.00926 A27 1.99218 0.00019 0.00136 -0.00312 0.00846 2.00064 A28 2.19201 -0.00044 -0.00228 0.00501 -0.01761 2.17440 A29 2.09900 0.00025 0.00093 -0.00189 0.00913 2.10813 A30 1.93764 0.00051 -0.00786 0.39032 0.31992 2.25756 A31 1.84134 -0.00001 -0.00238 0.02546 -0.00093 1.84041 A32 2.15424 0.00059 0.00179 0.00103 0.04189 2.19613 A33 2.15391 -0.00060 -0.00083 -0.00278 -0.04376 2.11015 A34 1.97503 0.00000 -0.00096 0.00177 0.00097 1.97601 D1 -3.14123 0.00007 0.00250 -0.01973 -0.01277 3.12919 D2 -0.00003 0.00002 0.00073 -0.01022 -0.00808 -0.00811 D3 -1.94833 -0.00003 0.01977 -0.62679 -0.57912 -2.52745 D4 -1.67033 0.00001 0.02087 -0.67111 -0.64216 -2.31249 D5 -0.00048 0.00000 0.00183 -0.00219 0.00509 0.00462 D6 3.14072 -0.00005 0.00006 0.00732 0.00978 -3.13269 D7 1.19242 -0.00010 0.01910 -0.60925 -0.56126 0.63116 D8 1.47042 -0.00006 0.02020 -0.65357 -0.62430 0.84612 D9 -1.19025 0.00014 -0.01242 0.60705 0.55697 -0.63328 D10 1.95094 0.00009 -0.01419 0.61656 0.56165 2.51260 D11 0.00264 0.00004 0.00485 -0.00001 -0.00939 -0.00674 D12 0.28064 0.00008 0.00595 -0.04433 -0.07242 0.20822 D13 -1.45367 0.00005 -0.01520 0.69232 0.68776 -0.76591 D14 1.68753 0.00000 -0.01698 0.70182 0.69244 2.37997 D15 -0.26077 -0.00006 0.00206 0.08525 0.12140 -0.13937 D16 0.01723 -0.00001 0.00316 0.04094 0.05836 0.07559 D17 2.98740 0.00003 -0.00273 -0.08684 -0.05705 2.93035 D18 -0.92305 -0.00037 -0.01070 0.24152 0.29805 -0.62500 D19 -1.38005 0.00063 0.00279 -0.30924 -0.37470 -1.75475 D20 0.99269 0.00023 -0.00519 0.01911 -0.01961 0.97308 D21 0.75128 0.00026 0.00108 -0.26976 -0.28941 0.46187 D22 3.12401 -0.00014 -0.00690 0.05860 0.06568 -3.09349 D23 -3.09808 -0.00006 -0.00564 0.01977 0.03203 -3.06605 D24 -0.76790 -0.00036 -0.01114 0.23816 0.26532 -0.50258 D25 -0.99761 -0.00035 -0.00495 -0.02206 0.00580 -0.99182 D26 1.33256 -0.00065 -0.01045 0.19634 0.23908 1.57164 D27 0.93519 0.00033 0.00225 -0.19963 -0.23448 0.70072 D28 -3.01782 0.00003 -0.00325 0.01877 -0.00119 -3.01901 D29 1.09127 -0.00054 -0.00231 0.23091 0.28893 1.38020 D30 -1.26280 0.00003 -0.00463 0.22632 0.21350 -1.04929 D31 1.88126 0.00006 -0.00584 0.23111 0.20250 2.08376 D32 -2.14636 0.00011 0.00670 -0.31845 -0.31453 -2.46088 D33 0.99947 0.00009 0.00588 -0.30535 -0.30391 0.69556 D34 3.13853 -0.00001 0.00129 -0.00008 0.01930 -3.12535 D35 0.00117 -0.00003 0.00047 0.01302 0.02991 0.03108 D36 -0.00036 0.00002 -0.00003 0.00519 0.00719 0.00684 D37 -3.13772 0.00000 -0.00085 0.01829 0.01781 -3.11991 D38 3.07479 0.00003 0.00652 -0.16519 -0.14918 2.92561 D39 -0.06501 -0.00004 0.00550 -0.16176 -0.14403 -0.20904 D40 -0.06279 0.00001 0.00575 -0.15279 -0.13915 -0.20195 D41 3.08059 -0.00006 0.00473 -0.14936 -0.13400 2.94659 D42 -0.93447 0.00001 -0.01024 0.46472 0.47506 -0.45942 D43 -0.00075 0.00005 0.00222 -0.01348 -0.03870 -0.03945 D44 3.13886 0.00005 0.00136 -0.00402 0.01193 -3.13239 D45 2.20901 -0.00006 -0.01132 0.46833 0.48051 2.68952 D46 -3.14045 -0.00003 0.00114 -0.00986 -0.03324 3.10949 D47 -0.00084 -0.00003 0.00028 -0.00040 0.01739 0.01654 Item Value Threshold Converged? Maximum Force 0.001263 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 1.212331 0.001800 NO RMS Displacement 0.292031 0.001200 NO Predicted change in Energy=-4.221293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.577117 0.662931 -0.104803 2 1 0 -3.414459 1.184259 0.339274 3 1 0 -1.813599 1.245716 -0.604252 4 6 0 -2.486795 -0.658556 -0.061675 5 1 0 -1.650380 -1.172305 -0.519097 6 1 0 -3.260537 -1.252606 0.434913 7 6 0 1.009864 -1.504903 0.282523 8 1 0 0.081952 -1.154690 0.755949 9 1 0 1.060488 -2.583092 0.236835 10 6 0 1.973275 -0.718543 -0.197860 11 1 0 2.865393 -1.140934 -0.670907 12 6 0 1.941277 0.749291 -0.124825 13 1 0 2.889620 1.238748 -0.367164 14 6 0 0.863527 1.471055 0.214382 15 1 0 -0.172074 1.053773 0.453963 16 1 0 0.904370 2.549985 0.240811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081725 0.000000 3 H 1.082611 1.859238 0.000000 4 C 1.325272 2.101735 2.091371 0.000000 5 H 2.097277 3.066296 2.425018 1.082942 0.000000 6 H 2.104195 2.443594 3.068403 1.094610 1.873283 7 C 4.209032 5.177783 4.040323 3.614055 2.798233 8 H 3.333960 4.227197 3.347418 2.741007 2.151052 9 H 4.887285 5.850520 4.860821 4.046748 3.148104 10 C 4.756385 5.739063 4.285310 4.462552 3.666056 11 H 5.761537 6.772261 5.252952 5.408305 4.518432 12 C 4.519263 5.393374 3.817772 4.646917 4.092429 13 H 5.503237 6.343771 4.709197 5.709547 5.142748 14 C 3.548658 4.289407 2.808549 3.979461 3.720896 15 H 2.499841 3.247035 1.962464 2.925044 2.843880 16 H 3.975069 4.530694 3.130912 4.678273 4.578171 6 7 8 9 10 6 H 0.000000 7 C 4.280560 0.000000 8 H 3.359298 1.098999 0.000000 9 H 4.525559 1.080344 1.807580 0.000000 10 C 5.298906 1.333151 2.162655 2.121010 0.000000 11 H 6.225939 2.117662 3.127882 2.482236 1.094560 12 C 5.601764 2.472823 2.803211 3.465742 1.469998 13 H 6.683906 3.388687 3.856543 4.279837 2.167796 14 C 4.947207 2.980332 2.792613 4.058991 2.489141 15 H 3.854652 2.823683 2.243442 3.846185 2.858058 16 H 5.643033 4.056474 3.829667 5.135452 3.466737 11 12 13 14 15 11 H 0.000000 12 C 2.173741 0.000000 13 H 2.399111 1.094373 0.000000 14 C 3.407886 1.340727 2.120664 0.000000 15 H 3.912579 2.212229 3.175286 1.141925 0.000000 16 H 4.277818 2.109825 2.455645 1.080026 1.855483 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 -2.628744 0.612613 -0.126137 2 1 0 -3.480372 1.109928 0.318314 3 1 0 -1.872694 1.218455 -0.609241 4 6 0 -2.512179 -0.707319 -0.102997 5 1 0 -1.661511 -1.196862 -0.560680 6 1 0 -3.278198 -1.324581 0.376975 7 6 0 0.997615 -1.488859 0.260233 8 1 0 0.058628 -1.164886 0.730492 9 1 0 1.070381 -2.564954 0.198036 10 6 0 1.949234 -0.675811 -0.198749 11 1 0 2.853889 -1.072662 -0.670100 12 6 0 1.886987 0.789738 -0.102899 13 1 0 2.827398 1.301885 -0.328693 14 6 0 0.791906 1.484279 0.237628 15 1 0 -0.237173 1.042579 0.460993 16 1 0 0.810743 2.563253 0.281429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7769182 1.5861434 1.2180469 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 130.8849252747 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 -0.005530 0.013897 -0.011881 Ang= -2.19 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) = 0.755808159770E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0036 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 -0.001696942 0.000449354 -0.001099356 2 1 0.002804791 0.005126385 -0.001536822 3 1 -0.002640858 0.006404358 0.001397016 4 6 -0.005217698 -0.004108011 0.003237668 5 1 -0.002909494 -0.005934739 0.001919938 6 1 0.007812318 -0.002196106 -0.004387007 7 6 -0.007250669 -0.003625832 0.002482646 8 1 0.008915572 -0.000677889 -0.003162039 9 1 -0.000198126 -0.000398708 0.000005544 10 6 -0.001309745 0.004150857 0.001304150 11 1 -0.000686990 0.000474305 0.000548251 12 6 -0.009523288 0.000404891 0.003302341 13 1 -0.000934447 0.000033979 0.000402461 14 6 -0.012914448 -0.008215131 -0.000950566 15 1 0.028456392 0.008188761 -0.005295055 16 1 -0.002706368 -0.000076474 0.001830830 ------------------------------------------------------------------- Cartesian Forces: Max 0.028456392 RMS 0.005977355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020279771 RMS 0.003371927 Search for a local minimum. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 18 19 23 22 DE= 4.05D-03 DEPred=-4.22D-04 R=-9.59D+00 Trust test=-9.59D+00 RLast= 2.82D+00 DXMaxT set to 1.06D-01 ITU= -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70829. Iteration 1 RMS(Cart)= 0.12128363 RMS(Int)= 0.09302705 Iteration 2 RMS(Cart)= 0.08058610 RMS(Int)= 0.01716834 Iteration 3 RMS(Cart)= 0.01384474 RMS(Int)= 0.00704216 Iteration 4 RMS(Cart)= 0.00019068 RMS(Int)= 0.00704092 Iteration 5 RMS(Cart)= 0.00000098 RMS(Int)= 0.00704092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04416 -0.00033 -0.00071 0.00000 -0.00071 2.04345 R2 2.04584 0.00094 -0.00071 0.00000 -0.00071 2.04513 R3 2.50440 0.01192 0.00268 0.00000 0.00225 2.50665 R4 6.70599 -0.00716 0.08069 0.00000 0.09833 6.80433 R5 4.72402 0.01018 0.67796 0.00000 0.66201 5.38602 R6 2.04646 -0.00024 -0.00089 0.00000 -0.00089 2.04558 R7 2.06851 -0.00498 -0.01790 0.00000 -0.01981 2.04870 R8 6.82957 -0.00292 -0.02547 0.00000 -0.01970 6.80988 R9 5.17975 0.00367 0.43185 0.00000 0.41890 5.59865 R10 6.34815 -0.00202 -0.17887 0.00000 -0.17271 6.17544 R11 2.07681 -0.00817 -0.02418 0.00000 -0.02784 2.04897 R12 2.04155 0.00039 -0.00025 0.00000 -0.00025 2.04130 R13 2.51929 0.00035 0.00308 0.00000 0.00390 2.52319 R14 2.06842 -0.00098 -0.00019 0.00000 -0.00019 2.06823 R15 2.77789 0.00029 -0.00182 0.00000 -0.00148 2.77641 R16 2.06806 -0.00088 0.00005 0.00000 0.00005 2.06812 R17 2.53361 -0.00886 -0.00717 0.00000 -0.00743 2.52618 R18 2.15793 -0.02028 -0.08287 0.00000 -0.09683 2.06110 R19 2.04095 -0.00013 0.00003 0.00000 0.00003 2.04098 A1 2.06676 -0.00478 -0.07418 0.00000 -0.09235 1.97441 A2 2.11760 0.00220 0.02981 0.00000 0.03668 2.15429 A3 2.21911 -0.00262 -0.32283 0.00000 -0.31401 1.90510 A4 2.18660 -0.00065 -0.41436 0.00000 -0.41745 1.76915 A5 2.09870 0.00258 0.04445 0.00000 0.05578 2.15448 A6 0.69994 0.00147 0.31454 0.00000 0.31091 1.01084 A7 0.85057 -0.00047 0.39462 0.00000 0.39982 1.25039 A8 1.72953 0.00062 0.03009 0.00000 0.02949 1.75902 A9 1.65395 0.00060 0.02471 0.00000 0.02728 1.68123 A10 2.10824 0.00030 0.03705 0.00000 0.04584 2.15407 A11 2.10336 0.00364 0.04371 0.00000 0.05488 2.15824 A12 1.87817 -0.00134 -0.02333 0.00000 -0.01949 1.85868 A13 1.82768 -0.00107 -0.05020 0.00000 -0.04896 1.77872 A14 2.07158 -0.00394 -0.08076 0.00000 -0.10071 1.97087 A15 0.61264 0.00171 0.35131 0.00000 0.34834 0.96098 A16 0.81799 0.00079 0.40191 0.00000 0.40434 1.22233 A17 2.11018 -0.00217 -0.28095 0.00000 -0.27828 1.83190 A18 1.84941 0.00076 -0.01563 0.00000 -0.01510 1.83432 A19 2.12555 -0.00298 -0.16051 0.00000 -0.15274 1.97281 A20 1.95607 0.00081 0.01834 0.00000 0.02387 1.97994 A21 2.18636 -0.00325 -0.02596 0.00000 -0.03490 2.15145 A22 2.14072 0.00244 0.00765 0.00000 0.01107 2.15179 A23 2.48102 -0.00038 -0.25743 0.00000 -0.25400 2.22702 A24 2.11426 -0.00064 -0.01089 0.00000 -0.01437 2.09990 A25 2.15958 0.00148 0.02285 0.00000 0.02980 2.18938 A26 2.00926 -0.00085 -0.01190 0.00000 -0.01537 1.99389 A27 2.00064 -0.00106 -0.00599 0.00000 -0.00887 1.99177 A28 2.17440 0.00312 0.01247 0.00000 0.01822 2.19262 A29 2.10813 -0.00206 -0.00647 0.00000 -0.00934 2.09879 A30 2.25756 -0.00053 -0.22660 0.00000 -0.21791 2.03965 A31 1.84041 -0.00226 0.00066 0.00000 0.00504 1.84545 A32 2.19613 -0.00301 -0.02967 0.00000 -0.03722 2.15891 A33 2.11015 0.00318 0.03099 0.00000 0.04070 2.15085 A34 1.97601 -0.00021 -0.00069 0.00000 -0.00258 1.97343 D1 3.12919 -0.00013 0.00904 0.00000 0.00858 3.13778 D2 -0.00811 0.00019 0.00572 0.00000 0.00475 -0.00336 D3 -2.52745 0.00106 0.41019 0.00000 0.40572 -2.12173 D4 -2.31249 0.00014 0.45484 0.00000 0.45525 -1.85725 D5 0.00462 -0.00014 -0.00361 0.00000 -0.00397 0.00065 D6 -3.13269 0.00018 -0.00693 0.00000 -0.00779 -3.14048 D7 0.63116 0.00105 0.39754 0.00000 0.39317 1.02433 D8 0.84612 0.00014 0.44219 0.00000 0.44270 1.28882 D9 -0.63328 -0.00114 -0.39450 0.00000 -0.38746 -1.02075 D10 2.51260 -0.00081 -0.39782 0.00000 -0.39129 2.12130 D11 -0.00674 0.00006 0.00665 0.00000 0.00967 0.00293 D12 0.20822 -0.00086 0.05130 0.00000 0.05920 0.26742 D13 -0.76591 0.00124 -0.48713 0.00000 -0.49270 -1.25861 D14 2.37997 0.00156 -0.49045 0.00000 -0.49653 1.88344 D15 -0.13937 0.00243 -0.08599 0.00000 -0.09556 -0.23493 D16 0.07559 0.00151 -0.04134 0.00000 -0.04603 0.02956 D17 2.93035 0.00088 0.04041 0.00000 0.03341 2.96376 D18 -0.62500 0.00261 -0.21110 0.00000 -0.22733 -0.85233 D19 -1.75475 -0.00317 0.26540 0.00000 0.28259 -1.47216 D20 0.97308 -0.00144 0.01389 0.00000 0.02185 0.99493 D21 0.46187 -0.00065 0.20499 0.00000 0.21045 0.67231 D22 -3.09349 0.00108 -0.04652 0.00000 -0.05029 3.13940 D23 -3.06605 0.00029 -0.02269 0.00000 -0.02610 -3.09215 D24 -0.50258 0.00171 -0.18792 0.00000 -0.19687 -0.69946 D25 -0.99182 0.00205 -0.00410 0.00000 -0.01305 -1.00487 D26 1.57164 0.00346 -0.16934 0.00000 -0.18382 1.38782 D27 0.70072 -0.00131 0.16608 0.00000 0.17527 0.87598 D28 -3.01901 0.00010 0.00084 0.00000 0.00450 -3.01451 D29 1.38020 0.00210 -0.20465 0.00000 -0.21870 1.16150 D30 -1.04929 -0.00068 -0.15122 0.00000 -0.15088 -1.20017 D31 2.08376 -0.00084 -0.14343 0.00000 -0.14087 1.94289 D32 -2.46088 -0.00101 0.22278 0.00000 0.22498 -2.23591 D33 0.69556 -0.00067 0.21526 0.00000 0.21752 0.91308 D34 -3.12535 -0.00016 -0.01367 0.00000 -0.01705 3.14078 D35 0.03108 0.00018 -0.02119 0.00000 -0.02450 0.00658 D36 0.00684 -0.00035 -0.00510 0.00000 -0.00604 0.00079 D37 -3.11991 -0.00001 -0.01261 0.00000 -0.01350 -3.13341 D38 2.92561 -0.00100 0.10566 0.00000 0.10441 3.03003 D39 -0.20904 -0.00095 0.10201 0.00000 0.10086 -0.10818 D40 -0.20195 -0.00068 0.09856 0.00000 0.09738 -0.10457 D41 2.94659 -0.00063 0.09491 0.00000 0.09383 3.04041 D42 -0.45942 0.00039 -0.33648 0.00000 -0.34442 -0.80384 D43 -0.03945 -0.00158 0.02741 0.00000 0.03546 -0.00398 D44 -3.13239 -0.00033 -0.00845 0.00000 -0.01118 3.13961 D45 2.68952 0.00044 -0.34034 0.00000 -0.34818 2.34134 D46 3.10949 -0.00153 0.02355 0.00000 0.03170 3.14119 D47 0.01654 -0.00027 -0.01231 0.00000 -0.01494 0.00160 Item Value Threshold Converged? Maximum Force 0.020280 0.000450 NO RMS Force 0.003372 0.000300 NO Maximum Displacement 0.875801 0.001800 NO RMS Displacement 0.204484 0.001200 NO Predicted change in Energy=-3.214031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.525255 0.639037 -0.245955 2 1 0 -3.167250 1.208125 0.412294 3 1 0 -1.952739 1.259965 -0.922647 4 6 0 -2.450789 -0.685227 -0.228972 5 1 0 -1.810593 -1.254884 -0.890324 6 1 0 -3.023338 -1.310622 0.446601 7 6 0 0.994067 -1.507832 0.436194 8 1 0 0.183286 -1.133290 1.051005 9 1 0 1.038929 -2.586306 0.394494 10 6 0 1.854199 -0.713226 -0.205340 11 1 0 2.656189 -1.143720 -0.813065 12 6 0 1.843182 0.755612 -0.173985 13 1 0 2.697318 1.220080 -0.676415 14 6 0 0.906447 1.515186 0.402727 15 1 0 0.033232 1.112463 0.917417 16 1 0 0.937921 2.594769 0.404040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081347 0.000000 3 H 1.082237 1.805489 0.000000 4 C 1.326464 2.123516 2.124384 0.000000 5 H 2.124357 3.098991 2.519070 1.082473 0.000000 6 H 2.128119 2.523088 3.103053 1.084127 1.805887 7 C 4.178516 4.969261 4.265069 3.603631 3.112836 8 H 3.487039 4.137182 3.766375 2.962677 2.785516 9 H 4.849373 5.664801 5.047647 4.022554 3.397531 10 C 4.583653 5.411840 4.347504 4.305144 3.767399 11 H 5.508829 6.398838 5.199224 5.160679 4.468833 12 C 4.370585 5.064872 3.901780 4.529594 4.231466 13 H 5.272397 5.964779 4.656743 5.507576 5.147083 14 C 3.600694 4.085264 3.161756 4.063482 4.089936 15 H 2.850161 3.241510 2.711397 3.273569 3.503134 16 H 4.030008 4.333046 3.449307 4.758406 4.904033 6 7 8 9 10 6 H 0.000000 7 C 4.022256 0.000000 8 H 3.267903 1.084269 0.000000 9 H 4.258181 1.080211 1.809526 0.000000 10 C 4.957044 1.335213 2.132325 2.129060 0.000000 11 H 5.819936 2.110895 3.096792 2.480884 1.094460 12 C 5.323295 2.493290 2.797107 3.484022 1.469213 13 H 6.355433 3.403009 3.852621 4.287852 2.161118 14 C 4.840488 3.024473 2.820931 4.103639 2.496758 15 H 3.928820 2.832088 2.254722 3.868561 2.812409 16 H 5.562865 4.103111 3.858298 5.182068 3.486221 11 12 13 14 15 11 H 0.000000 12 C 2.162606 0.000000 13 H 2.368103 1.094401 0.000000 14 C 3.407276 1.336796 2.111600 0.000000 15 H 3.868441 2.143460 3.106322 1.090686 0.000000 16 H 4.290698 2.129814 2.480450 1.080042 1.810870 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 -2.562151 0.636120 -0.159833 2 1 0 -3.182319 1.199773 0.523539 3 1 0 -2.014015 1.262444 -0.851572 4 6 0 -2.484964 -0.688084 -0.153965 5 1 0 -1.866700 -1.252290 -0.840381 6 1 0 -3.033165 -1.318868 0.536627 7 6 0 0.981880 -1.508495 0.388317 8 1 0 0.191869 -1.139421 1.032759 9 1 0 1.027078 -2.586593 0.338136 10 6 0 1.818375 -0.708184 -0.276943 11 1 0 2.599935 -1.133271 -0.914366 12 6 0 1.806007 0.760399 -0.235724 13 1 0 2.641787 1.229676 -0.763896 14 6 0 0.888182 1.514506 0.377417 15 1 0 0.033649 1.106859 0.918890 16 1 0 0.917901 2.594116 0.384648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989803 1.6470254 1.2660987 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 130.6793261855 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 Lowest energy 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.001595 0.006010 -0.003594 Ang= -0.82 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.003810 -0.008089 0.008312 Ang= 1.40 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) = 0.713248774382E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0034 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 -0.000403326 0.000918187 0.000171107 2 1 0.000018968 0.000245782 0.000076355 3 1 0.000110270 -0.000007598 -0.000026759 4 6 -0.000276439 -0.002133851 0.000722097 5 1 0.000181430 0.000057989 0.000025133 6 1 0.000567177 0.000939139 -0.000792059 7 6 -0.001169679 0.001395034 0.000800445 8 1 0.000669072 -0.000876212 -0.000560685 9 1 -0.000052193 0.000378232 -0.000040837 10 6 0.000011872 0.000343057 0.000002897 11 1 0.000074156 0.000075266 -0.000158584 12 6 -0.001456294 0.000967420 0.001384086 13 1 0.000019005 0.000113314 -0.000164329 14 6 -0.001960058 -0.003386373 0.000959509 15 1 0.003546463 0.001336985 -0.002324010 16 1 0.000119574 -0.000366372 -0.000074367 ------------------------------------------------------------------- Cartesian Forces: Max 0.003546463 RMS 0.001071240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003649307 RMS 0.000568101 Search for a local minimum. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 24 ITU= 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00016 0.00200 0.00645 0.00916 Eigenvalues --- 0.01052 0.01204 0.01364 0.01508 0.01832 Eigenvalues --- 0.01965 0.02092 0.02296 0.02540 0.02767 Eigenvalues --- 0.03094 0.03312 0.03921 0.04510 0.04948 Eigenvalues --- 0.05645 0.05845 0.05930 0.07776 0.09652 Eigenvalues --- 0.10620 0.10769 0.12426 0.18513 0.19216 Eigenvalues --- 0.23690 0.26074 0.26578 0.26955 0.27171 Eigenvalues --- 0.27627 0.27882 0.28101 0.44240 0.71083 Eigenvalues --- 0.77541 0.88496 RFO step: Lambda=-2.40317276D-04 EMin= 3.79248228D-07 Quartic linear search produced a step of 0.04135. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.278 Iteration 1 RMS(Cart)= 0.02267029 RMS(Int)= 0.00039118 Iteration 2 RMS(Cart)= 0.00031787 RMS(Int)= 0.00030408 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00030408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04345 0.00016 0.00001 0.00014 0.00015 2.04360 R2 2.04513 0.00007 0.00001 0.00006 0.00007 2.04520 R3 2.50665 0.00086 -0.00006 -0.00020 -0.00026 2.50639 R4 6.80433 -0.00058 -0.00064 0.00848 0.00694 6.81126 R5 5.38602 0.00059 -0.01220 -0.04756 -0.05892 5.32710 R6 2.04558 0.00006 0.00002 0.00007 0.00008 2.04566 R7 2.04870 -0.00125 0.00023 -0.00258 -0.00228 2.04642 R8 6.80988 -0.00034 0.00067 0.01295 0.01332 6.82319 R9 5.59865 0.00005 -0.00789 -0.02901 -0.03631 5.56234 R10 6.17544 -0.00018 0.00330 0.02288 0.02593 6.20138 R11 2.04897 -0.00127 0.00026 -0.00197 -0.00153 2.04745 R12 2.04130 -0.00038 0.00000 -0.00005 -0.00004 2.04126 R13 2.52319 -0.00030 -0.00002 0.00006 0.00002 2.52321 R14 2.06823 0.00011 0.00000 0.00001 0.00002 2.06825 R15 2.77641 -0.00104 0.00004 -0.00029 -0.00024 2.77617 R16 2.06812 0.00014 0.00000 -0.00001 -0.00001 2.06811 R17 2.52618 -0.00269 0.00011 0.00055 0.00068 2.52686 R18 2.06110 -0.00365 0.00083 -0.00568 -0.00413 2.05696 R19 2.04098 -0.00036 0.00000 -0.00002 -0.00002 2.04096 A1 1.97441 -0.00010 0.00051 0.00066 0.00184 1.97625 A2 2.15429 0.00011 -0.00022 -0.00071 -0.00112 2.15316 A3 1.90510 -0.00008 0.00586 0.02560 0.03110 1.93620 A4 1.76915 0.00049 0.00693 0.03440 0.04145 1.81060 A5 2.15448 -0.00001 -0.00029 0.00004 -0.00072 2.15376 A6 1.01084 0.00021 -0.00551 -0.02338 -0.02868 0.98216 A7 1.25039 -0.00037 -0.00651 -0.03208 -0.03875 1.21164 A8 1.75902 -0.00024 -0.00054 -0.00341 -0.00391 1.75511 A9 1.68123 -0.00026 -0.00031 -0.00242 -0.00283 1.67840 A10 2.15407 -0.00023 -0.00027 0.00056 -0.00010 2.15397 A11 2.15824 0.00014 -0.00028 -0.00176 -0.00245 2.15579 A12 1.85868 -0.00045 0.00056 0.00145 0.00185 1.86052 A13 1.77872 -0.00032 0.00091 0.00389 0.00474 1.78346 A14 1.97087 0.00010 0.00055 0.00121 0.00255 1.97342 A15 0.96098 0.00032 -0.00611 -0.02660 -0.03253 0.92845 A16 1.22233 0.00011 -0.00674 -0.03167 -0.03845 1.18388 A17 1.83190 0.00011 0.00489 0.02334 0.02811 1.86001 A18 1.83432 -0.00020 0.00029 -0.00025 0.00003 1.83435 A19 1.97281 0.00044 0.00305 0.01813 0.02082 1.99363 A20 1.97994 -0.00022 -0.00008 -0.00158 -0.00193 1.97801 A21 2.15145 0.00037 0.00007 0.00229 0.00279 2.15425 A22 2.15179 -0.00015 0.00001 -0.00071 -0.00086 2.15093 A23 2.22702 0.00029 0.00453 0.02408 0.02843 2.25544 A24 2.09990 0.00034 0.00004 0.00102 0.00122 2.10112 A25 2.18938 -0.00042 -0.00010 -0.00231 -0.00272 2.18665 A26 1.99389 0.00008 0.00006 0.00128 0.00150 1.99539 A27 1.99177 0.00012 -0.00002 0.00106 0.00117 1.99294 A28 2.19262 -0.00012 0.00003 -0.00209 -0.00232 2.19031 A29 2.09879 0.00000 -0.00001 0.00103 0.00115 2.09994 A30 2.03965 0.00090 0.00422 0.02307 0.02691 2.06656 A31 1.84545 -0.00035 0.00017 0.00040 0.00034 1.84579 A32 2.15891 0.00016 0.00019 0.00213 0.00268 2.16159 A33 2.15085 -0.00044 -0.00013 -0.00301 -0.00358 2.14727 A34 1.97343 0.00029 -0.00007 0.00087 0.00088 1.97431 D1 3.13778 0.00014 -0.00017 -0.00152 -0.00167 3.13610 D2 -0.00336 0.00010 -0.00014 0.00057 0.00047 -0.00289 D3 -2.12173 0.00027 -0.00717 -0.03260 -0.03961 -2.16134 D4 -1.85725 0.00007 -0.00773 -0.03702 -0.04479 -1.90204 D5 0.00065 -0.00001 0.00005 -0.00092 -0.00086 -0.00020 D6 -3.14048 -0.00004 0.00008 0.00118 0.00129 -3.13920 D7 1.02433 0.00013 -0.00695 -0.03199 -0.03879 0.98554 D8 1.28882 -0.00008 -0.00751 -0.03642 -0.04398 1.24484 D9 -1.02075 -0.00011 0.00701 0.02967 0.03643 -0.98432 D10 2.12130 -0.00014 0.00704 0.03176 0.03857 2.15987 D11 0.00293 0.00003 0.00001 -0.00140 -0.00151 0.00143 D12 0.26742 -0.00018 -0.00055 -0.00583 -0.00669 0.26072 D13 -1.25861 0.00060 0.00807 0.03925 0.04757 -1.21103 D14 1.88344 0.00057 0.00810 0.04134 0.04971 1.93316 D15 -0.23493 0.00074 0.00107 0.00818 0.00964 -0.22529 D16 0.02956 0.00053 0.00051 0.00375 0.00445 0.03401 D17 2.96376 0.00020 -0.00098 -0.00395 -0.00476 2.95900 D18 -0.85233 0.00007 0.00292 0.01684 0.02037 -0.83197 D19 -1.47216 0.00016 -0.00381 -0.02160 -0.02610 -1.49826 D20 0.99493 0.00003 0.00009 -0.00081 -0.00097 0.99396 D21 0.67231 0.00026 -0.00326 -0.01525 -0.01879 0.65353 D22 3.13940 0.00013 0.00064 0.00553 0.00634 -3.13744 D23 -3.09215 0.00008 0.00025 0.00214 0.00252 -3.08963 D24 -0.69946 0.00006 0.00283 0.01641 0.01963 -0.67982 D25 -1.00487 0.00006 -0.00030 0.00339 0.00343 -1.00144 D26 1.38782 0.00004 0.00228 0.01766 0.02054 1.40836 D27 0.87598 0.00012 -0.00245 -0.01177 -0.01455 0.86143 D28 -3.01451 0.00010 0.00014 0.00249 0.00257 -3.01195 D29 1.16150 -0.00024 0.00290 0.01563 0.01912 1.18061 D30 -1.20017 -0.00005 0.00259 0.01456 0.01717 -1.18300 D31 1.94289 0.00005 0.00255 0.01555 0.01800 1.96089 D32 -2.23591 -0.00001 -0.00370 -0.01913 -0.02297 -2.25888 D33 0.91308 0.00006 -0.00357 -0.01852 -0.02221 0.89086 D34 3.14078 -0.00009 0.00009 -0.00017 0.00009 3.14087 D35 0.00658 -0.00002 0.00022 0.00044 0.00084 0.00742 D36 0.00079 0.00002 0.00005 0.00092 0.00101 0.00180 D37 -3.13341 0.00009 0.00018 0.00152 0.00176 -3.13165 D38 3.03003 -0.00014 -0.00185 -0.00791 -0.00975 3.02028 D39 -0.10818 -0.00023 -0.00178 -0.00928 -0.01104 -0.11922 D40 -0.10457 -0.00008 -0.00173 -0.00733 -0.00903 -0.11360 D41 3.04041 -0.00016 -0.00166 -0.00870 -0.01032 3.03009 D42 -0.80384 0.00005 0.00540 0.02901 0.03474 -0.76910 D43 -0.00398 -0.00025 -0.00013 -0.00343 -0.00400 -0.00798 D44 3.13961 0.00002 0.00003 -0.00002 0.00012 3.13973 D45 2.34134 -0.00003 0.00547 0.02756 0.03337 2.37471 D46 3.14119 -0.00034 -0.00006 -0.00488 -0.00537 3.13583 D47 0.00160 -0.00007 0.00010 -0.00146 -0.00124 0.00036 Item Value Threshold Converged? Maximum Force 0.003649 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.097844 0.001800 NO RMS Displacement 0.022592 0.001200 NO Predicted change in Energy=-6.450441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538195 0.640339 -0.231846 2 1 0 -3.200499 1.207503 0.407812 3 1 0 -1.947990 1.261384 -0.893115 4 6 0 -2.461427 -0.683610 -0.211744 5 1 0 -1.802314 -1.252350 -0.855130 6 1 0 -3.052597 -1.306932 0.447576 7 6 0 0.996997 -1.506879 0.419538 8 1 0 0.174410 -1.134458 1.018322 9 1 0 1.041712 -2.585329 0.377629 10 6 0 1.871640 -0.713343 -0.203456 11 1 0 2.685320 -1.143602 -0.795624 12 6 0 1.860382 0.755257 -0.167447 13 1 0 2.728764 1.222100 -0.642502 14 6 0 0.904839 1.511077 0.383603 15 1 0 0.015844 1.108387 0.865640 16 1 0 0.937921 2.590587 0.388813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081427 0.000000 3 H 1.082273 1.806680 0.000000 4 C 1.326325 2.122824 2.123885 0.000000 5 H 2.124212 3.098519 2.518238 1.082517 0.000000 6 H 2.125580 2.519095 3.100622 1.082920 1.806441 7 C 4.187175 4.998698 4.249622 3.610678 3.086375 8 H 3.474342 4.153012 3.728033 2.943461 2.726015 9 H 4.857173 5.690592 5.034909 4.029378 3.374168 10 C 4.613015 5.458011 4.354853 4.333177 3.770032 11 H 5.548459 6.451265 5.221209 5.200146 4.489346 12 C 4.400550 5.113509 3.909790 4.555254 4.233053 13 H 5.314879 6.021589 4.683629 5.545752 5.167087 14 C 3.604364 4.116618 3.135440 4.062368 4.061978 15 H 2.818982 3.250276 2.640695 3.241741 3.440905 16 H 4.033865 4.363462 3.426164 4.757794 4.881029 6 7 8 9 10 6 H 0.000000 7 C 4.054625 0.000000 8 H 3.281627 1.083462 0.000000 9 H 4.289820 1.080190 1.807686 0.000000 10 C 5.002429 1.335223 2.133229 2.128560 0.000000 11 H 5.873322 2.111640 3.097604 2.481238 1.094469 12 C 5.363604 2.491434 2.796350 3.482362 1.469085 13 H 6.403781 3.402098 3.851808 4.287578 2.161797 14 C 4.858659 3.019577 2.816957 4.098696 2.495473 15 H 3.927325 2.828655 2.253622 3.864467 2.811698 16 H 5.578382 4.098007 3.854243 5.176969 3.484045 11 12 13 14 15 11 H 0.000000 12 C 2.163515 0.000000 13 H 2.371051 1.094398 0.000000 14 C 3.407053 1.337155 2.112606 0.000000 15 H 3.867474 2.143430 3.106019 1.088499 0.000000 16 H 4.289576 2.128097 2.478606 1.080030 1.809559 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 -2.576020 0.634291 -0.157720 2 1 0 -3.221038 1.194816 0.505037 3 1 0 -2.007180 1.261865 -0.831430 4 6 0 -2.494823 -0.689521 -0.149386 5 1 0 -1.853098 -1.251606 -0.815788 6 1 0 -3.064677 -1.319362 0.522388 7 6 0 0.982943 -1.506402 0.374866 8 1 0 0.177089 -1.140826 1.000039 9 1 0 1.029574 -2.584381 0.323916 10 6 0 1.836710 -0.705721 -0.267639 11 1 0 2.634024 -1.129209 -0.886356 12 6 0 1.822208 0.762544 -0.220756 13 1 0 2.674990 1.235471 -0.717555 14 6 0 0.880939 1.511429 0.363339 15 1 0 0.007569 1.102540 0.868179 16 1 0 0.910998 2.590974 0.375345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4397928 1.6325984 1.2557388 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 130.6415918383 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000312 0.001082 -0.000591 Ang= -0.15 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) = 0.712712687967E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0034 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 -0.000379198 0.001188686 0.000049070 2 1 0.000092780 0.000354878 0.000032138 3 1 0.000029459 0.000106901 -0.000004242 4 6 -0.000155827 -0.001964791 0.000373784 5 1 0.000166306 -0.000007605 0.000081813 6 1 0.000365802 0.000340780 -0.000431262 7 6 -0.000809386 0.000821863 0.000547733 8 1 0.000491855 -0.000556139 -0.000345108 9 1 -0.000041179 0.000262262 -0.000096206 10 6 -0.000102969 0.000395362 0.000107353 11 1 0.000007101 0.000109495 -0.000101254 12 6 -0.001842448 0.001009394 0.001436781 13 1 -0.000005234 0.000094182 -0.000017975 14 6 -0.000787284 -0.002843224 -0.000123891 15 1 0.002966563 0.000884445 -0.001575779 16 1 0.000003660 -0.000196491 0.000067045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002966563 RMS 0.000867206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002962299 RMS 0.000495380 Search for a local minimum. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 DE= -5.36D-05 DEPred=-6.45D-05 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 1.7838D-01 5.8636D-01 Trust test= 8.31D-01 RLast= 1.95D-01 DXMaxT set to 1.78D-01 ITU= 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00000 0.00037 0.00200 0.00634 0.00913 Eigenvalues --- 0.01047 0.01201 0.01392 0.01523 0.01831 Eigenvalues --- 0.01901 0.02084 0.02297 0.02537 0.02668 Eigenvalues --- 0.03108 0.03232 0.03902 0.04480 0.04947 Eigenvalues --- 0.05469 0.05709 0.05882 0.07195 0.10096 Eigenvalues --- 0.10617 0.10793 0.11720 0.14591 0.18958 Eigenvalues --- 0.23814 0.26070 0.26517 0.27005 0.27132 Eigenvalues --- 0.27669 0.27866 0.28124 0.43876 0.67956 Eigenvalues --- 0.76491 0.85840 Eigenvalue 1 is 2.66D-07 Eigenvector: R10 R8 R4 R9 R5 1 -0.49437 -0.42855 -0.40870 -0.29659 -0.25345 D4 D8 D14 D13 A4 1 0.14720 0.14300 -0.14142 -0.13902 -0.12331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-5.43818647D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.34430 -1.34430 Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.01821663 RMS(Int)= 0.00011293 Iteration 2 RMS(Cart)= 0.00005067 RMS(Int)= 0.00009794 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04360 0.00015 0.00006 -0.00007 -0.00001 2.04359 R2 2.04520 0.00008 0.00003 0.00013 0.00015 2.04535 R3 2.50639 0.00140 -0.00010 0.00104 0.00095 2.50734 R4 6.81126 -0.00051 0.00261 -0.08042 -0.07808 6.73318 R5 5.32710 0.00063 -0.02218 -0.02911 -0.05104 5.27606 R6 2.04566 0.00006 0.00003 0.00008 0.00011 2.04577 R7 2.04642 -0.00058 -0.00086 -0.00173 -0.00257 2.04385 R8 6.82319 -0.00033 0.00501 -0.08848 -0.08356 6.73964 R9 5.56234 0.00004 -0.01367 -0.05145 -0.06491 5.49742 R10 6.20138 -0.00014 0.00976 -0.10804 -0.09837 6.10300 R11 2.04745 -0.00091 -0.00057 -0.00183 -0.00238 2.04507 R12 2.04126 -0.00026 -0.00002 -0.00008 -0.00010 2.04117 R13 2.52321 -0.00027 0.00001 0.00023 0.00022 2.52342 R14 2.06825 0.00002 0.00001 0.00000 0.00001 2.06826 R15 2.77617 -0.00081 -0.00009 -0.00053 -0.00062 2.77554 R16 2.06811 0.00004 0.00000 0.00008 0.00008 2.06819 R17 2.52686 -0.00296 0.00026 -0.00193 -0.00166 2.52519 R18 2.05696 -0.00272 -0.00156 -0.00826 -0.00961 2.04735 R19 2.04096 -0.00020 -0.00001 0.00005 0.00004 2.04100 A1 1.97625 -0.00020 0.00069 -0.00473 -0.00382 1.97243 A2 2.15316 0.00019 -0.00042 0.00321 0.00270 2.15586 A3 1.93620 -0.00010 0.01171 -0.02692 -0.01528 1.92092 A4 1.81060 0.00040 0.01561 -0.03427 -0.01863 1.79197 A5 2.15376 0.00001 -0.00027 0.00153 0.00112 2.15488 A6 0.98216 0.00014 -0.01080 0.02296 0.01219 0.99435 A7 1.21164 -0.00025 -0.01459 0.03166 0.01703 1.22867 A8 1.75511 -0.00019 -0.00147 0.00347 0.00202 1.75713 A9 1.67840 -0.00028 -0.00107 0.00153 0.00045 1.67885 A10 2.15397 -0.00029 -0.00004 0.00080 0.00060 2.15458 A11 2.15579 0.00032 -0.00092 0.00255 0.00149 2.15728 A12 1.86052 -0.00044 0.00070 0.00179 0.00247 1.86299 A13 1.78346 -0.00032 0.00178 -0.00120 0.00057 1.78403 A14 1.97342 -0.00002 0.00096 -0.00335 -0.00209 1.97133 A15 0.92845 0.00028 -0.01225 0.02713 0.01491 0.94336 A16 1.18388 0.00013 -0.01448 0.03445 0.02000 1.20387 A17 1.86001 0.00001 0.01058 -0.02637 -0.01583 1.84418 A18 1.83435 -0.00010 0.00001 0.00098 0.00101 1.83535 A19 1.99363 0.00020 0.00784 -0.01344 -0.00572 1.98792 A20 1.97801 -0.00014 -0.00073 0.00002 -0.00081 1.97719 A21 2.15425 0.00018 0.00105 0.00086 0.00206 2.15631 A22 2.15093 -0.00005 -0.00033 -0.00088 -0.00125 2.14968 A23 2.25544 0.00019 0.01070 -0.01977 -0.00911 2.24633 A24 2.10112 0.00022 0.00046 -0.00009 0.00043 2.10154 A25 2.18665 -0.00018 -0.00103 0.00061 -0.00052 2.18613 A26 1.99539 -0.00004 0.00056 -0.00051 0.00010 1.99549 A27 1.99294 0.00006 0.00044 0.00073 0.00120 1.99414 A28 2.19031 0.00005 -0.00087 -0.00145 -0.00239 2.18792 A29 2.09994 -0.00011 0.00043 0.00072 0.00119 2.10113 A30 2.06656 0.00072 0.01013 -0.01583 -0.00580 2.06076 A31 1.84579 -0.00039 0.00013 -0.00154 -0.00145 1.84434 A32 2.16159 -0.00008 0.00101 -0.00423 -0.00312 2.15847 A33 2.14727 -0.00021 -0.00135 0.00301 0.00153 2.14880 A34 1.97431 0.00029 0.00033 0.00125 0.00161 1.97591 D1 3.13610 0.00015 -0.00063 0.00173 0.00111 3.13721 D2 -0.00289 0.00008 0.00018 0.00111 0.00130 -0.00159 D3 -2.16134 0.00025 -0.01491 0.03531 0.02043 -2.14090 D4 -1.90204 0.00011 -0.01687 0.04227 0.02544 -1.87660 D5 -0.00020 0.00001 -0.00032 0.00009 -0.00023 -0.00044 D6 -3.13920 -0.00006 0.00048 -0.00053 -0.00004 -3.13924 D7 0.98554 0.00011 -0.01461 0.03367 0.01909 1.00463 D8 1.24484 -0.00003 -0.01656 0.04063 0.02410 1.26894 D9 -0.98432 -0.00003 0.01372 -0.02984 -0.01617 -1.00049 D10 2.15987 -0.00011 0.01452 -0.03046 -0.01598 2.14390 D11 0.00143 0.00006 -0.00057 0.00374 0.00316 0.00458 D12 0.26072 -0.00007 -0.00252 0.01070 0.00816 0.26888 D13 -1.21103 0.00050 0.01791 -0.03887 -0.02090 -1.23193 D14 1.93316 0.00043 0.01872 -0.03950 -0.02071 1.91245 D15 -0.22529 0.00060 0.00363 -0.00530 -0.00158 -0.22687 D16 0.03401 0.00046 0.00168 0.00166 0.00343 0.03744 D17 2.95900 0.00017 -0.00179 -0.00024 -0.00194 2.95706 D18 -0.83197 0.00019 0.00767 -0.01593 -0.00805 -0.84001 D19 -1.49826 0.00002 -0.00983 0.01495 0.00491 -1.49335 D20 0.99396 0.00003 -0.00037 -0.00074 -0.00120 0.99276 D21 0.65353 0.00013 -0.00707 0.00952 0.00240 0.65593 D22 -3.13744 0.00015 0.00239 -0.00617 -0.00370 -3.14115 D23 -3.08963 0.00017 0.00095 -0.00410 -0.00312 -3.09275 D24 -0.67982 0.00018 0.00739 -0.01655 -0.00904 -0.68887 D25 -1.00144 0.00008 0.00129 -0.00658 -0.00514 -1.00658 D26 1.40836 0.00010 0.00774 -0.01903 -0.01107 1.39730 D27 0.86143 0.00007 -0.00548 0.00980 0.00420 0.86563 D28 -3.01195 0.00008 0.00097 -0.00265 -0.00172 -3.01367 D29 1.18061 -0.00013 0.00720 -0.01223 -0.00483 1.17578 D30 -1.18300 -0.00005 0.00646 -0.00963 -0.00313 -1.18614 D31 1.96089 0.00001 0.00678 -0.00951 -0.00274 1.95814 D32 -2.25888 -0.00003 -0.00865 0.01562 0.00691 -2.25197 D33 0.89086 0.00001 -0.00836 0.01357 0.00515 0.89601 D34 3.14087 -0.00007 0.00003 -0.00029 -0.00019 3.14068 D35 0.00742 -0.00003 0.00032 -0.00233 -0.00195 0.00548 D36 0.00180 -0.00001 0.00038 -0.00017 0.00024 0.00204 D37 -3.13165 0.00003 0.00066 -0.00221 -0.00152 -3.13317 D38 3.02028 -0.00014 -0.00367 0.00895 0.00530 3.02558 D39 -0.11922 -0.00020 -0.00416 0.00672 0.00257 -0.11664 D40 -0.11360 -0.00010 -0.00340 0.00702 0.00363 -0.10997 D41 3.03009 -0.00016 -0.00389 0.00478 0.00091 3.03100 D42 -0.76910 0.00004 0.01308 -0.02032 -0.00712 -0.77622 D43 -0.00798 -0.00012 -0.00151 0.00604 0.00440 -0.00358 D44 3.13973 0.00000 0.00005 0.00191 0.00202 -3.14143 D45 2.37471 -0.00002 0.01257 -0.02268 -0.01000 2.36471 D46 3.13583 -0.00018 -0.00202 0.00368 0.00152 3.13735 D47 0.00036 -0.00006 -0.00047 -0.00045 -0.00086 -0.00050 Item Value Threshold Converged? Maximum Force 0.002962 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.075498 0.001800 NO RMS Displacement 0.018217 0.001200 NO Predicted change in Energy=-5.391580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.510353 0.640348 -0.231913 2 1 0 -3.162358 1.208491 0.417373 3 1 0 -1.930145 1.263979 -0.899695 4 6 0 -2.432419 -0.684085 -0.215168 5 1 0 -1.782141 -1.251856 -0.868426 6 1 0 -3.012646 -1.309476 0.449658 7 6 0 0.979047 -1.504469 0.423987 8 1 0 0.160171 -1.132578 1.025904 9 1 0 1.022813 -2.582909 0.382155 10 6 0 1.852507 -0.712983 -0.203503 11 1 0 2.662972 -1.144793 -0.798951 12 6 0 1.842239 0.755351 -0.169905 13 1 0 2.706281 1.222183 -0.652914 14 6 0 0.889377 1.509476 0.385954 15 1 0 0.010979 1.104323 0.873853 16 1 0 0.918482 2.589127 0.389658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081420 0.000000 3 H 1.082354 1.804465 0.000000 4 C 1.326830 2.124798 2.125043 0.000000 5 H 2.125060 3.100256 2.520379 1.082576 0.000000 6 H 2.125711 2.522621 3.100843 1.081559 1.804109 7 C 4.148054 4.950902 4.228455 3.566462 3.059135 8 H 3.443409 4.109759 3.717639 2.909112 2.715749 9 H 4.821797 5.647266 5.016138 3.987600 3.347151 10 C 4.568025 5.406146 4.324525 4.285039 3.734056 11 H 5.501959 6.399365 5.187394 5.149375 4.446945 12 C 4.354553 5.059271 3.875846 4.510735 4.201541 13 H 5.265837 5.965453 4.643177 5.498338 5.129644 14 C 3.563047 4.063020 3.108515 4.025840 4.041712 15 H 2.791971 3.207693 2.634184 3.217851 3.435462 16 H 3.992618 4.308153 3.396046 4.723164 4.860997 6 7 8 9 10 6 H 0.000000 7 C 3.996535 0.000000 8 H 3.229570 1.082203 0.000000 9 H 4.232152 1.080138 1.806107 0.000000 10 C 4.944909 1.335337 2.133424 2.127912 0.000000 11 H 5.813672 2.112001 3.097460 2.480587 1.094474 12 C 5.311993 2.490902 2.797067 3.481409 1.468754 13 H 6.350676 3.402599 3.853051 4.287675 2.162353 14 C 4.814180 3.015518 2.814556 4.094562 2.492870 15 H 3.892129 2.818746 2.247021 3.855029 2.802592 16 H 5.536829 4.094188 3.851095 5.173094 3.482553 11 12 13 14 15 11 H 0.000000 12 C 2.163296 0.000000 13 H 2.371873 1.094440 0.000000 14 C 3.405112 1.336275 2.112563 0.000000 15 H 3.858739 2.136522 3.099930 1.083411 0.000000 16 H 4.289312 2.128185 2.480265 1.080050 1.806282 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 -2.546657 0.634631 -0.157973 2 1 0 -3.180905 1.195921 0.514449 3 1 0 -1.988081 1.264995 -0.837769 4 6 0 -2.464528 -0.689647 -0.153533 5 1 0 -1.832124 -1.250541 -0.829873 6 1 0 -3.023204 -1.321750 0.523296 7 6 0 0.966545 -1.504400 0.378974 8 1 0 0.164661 -1.139510 1.007465 9 1 0 1.012106 -2.582360 0.327726 10 6 0 1.818955 -0.705595 -0.267889 11 1 0 2.612791 -1.130477 -0.890122 12 6 0 1.805536 0.762409 -0.222909 13 1 0 2.653693 1.235463 -0.727535 14 6 0 0.867292 1.509458 0.366367 15 1 0 0.004755 1.098000 0.876769 16 1 0 0.893447 2.589135 0.377374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4384459 1.6679161 1.2776555 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 130.9642635115 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 0.000314 0.000040 Ang= -0.04 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) = 0.712362689442E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 1.0034 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 -0.000274777 0.000731172 0.000037641 2 1 -0.000015423 0.000053075 0.000103357 3 1 0.000099394 -0.000100817 -0.000103615 4 6 0.000033364 -0.000928241 -0.000008592 5 1 0.000212546 0.000147765 -0.000006765 6 1 -0.000051915 0.000107918 0.000041031 7 6 -0.000163275 0.000452579 0.000188010 8 1 0.000071619 -0.000235608 -0.000048877 9 1 -0.000041244 0.000143809 -0.000090529 10 6 -0.000080103 0.000109005 0.000080654 11 1 -0.000004971 0.000067532 -0.000058992 12 6 -0.000797843 0.000652446 0.000619586 13 1 0.000008480 0.000039114 0.000013357 14 6 0.000325089 -0.001334041 -0.000424628 15 1 0.000603114 0.000217924 -0.000356522 16 1 0.000075945 -0.000123632 0.000014884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001334041 RMS 0.000355564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001489699 RMS 0.000199607 Search for a local minimum. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 DE= -3.50D-05 DEPred=-5.39D-05 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 3.0000D-01 5.6926D-01 Trust test= 6.49D-01 RLast= 1.90D-01 DXMaxT set to 3.00D-01 ITU= 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00027 0.00200 0.00639 0.00912 Eigenvalues --- 0.01045 0.01202 0.01393 0.01529 0.01832 Eigenvalues --- 0.01933 0.02083 0.02298 0.02536 0.02686 Eigenvalues --- 0.03127 0.03221 0.03926 0.04489 0.04979 Eigenvalues --- 0.05619 0.05897 0.06021 0.07442 0.09439 Eigenvalues --- 0.10631 0.10784 0.12003 0.19023 0.20377 Eigenvalues --- 0.23819 0.26072 0.26518 0.27007 0.27173 Eigenvalues --- 0.27573 0.27861 0.28048 0.43801 0.69744 Eigenvalues --- 0.76674 0.85482 Eigenvalue 1 is 5.29D-07 Eigenvector: R10 R8 R4 D14 D13 1 0.44079 0.37401 0.35303 0.19977 0.19334 D4 D8 R9 A4 A16 1 -0.18968 -0.18634 0.18090 0.17033 -0.15948 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-7.93721711D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00728 1.01551 -1.02279 Iteration 1 RMS(Cart)= 0.04146184 RMS(Int)= 0.00086289 Iteration 2 RMS(Cart)= 0.00079469 RMS(Int)= 0.00057674 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00057674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04359 0.00010 0.00015 -0.00008 0.00008 2.04366 R2 2.04535 0.00006 0.00007 0.00031 0.00038 2.04574 R3 2.50734 0.00057 -0.00026 0.00179 0.00152 2.50886 R4 6.73318 -0.00001 0.00653 0.07873 0.08332 6.81650 R5 5.27606 0.00010 -0.06063 0.04877 -0.00992 5.26614 R6 2.04577 0.00005 0.00009 0.00025 0.00034 2.04611 R7 2.04385 0.00000 -0.00235 0.00145 -0.00077 2.04309 R8 6.73964 -0.00013 0.01301 0.07909 0.09138 6.83102 R9 5.49742 -0.00004 -0.03761 0.04807 0.01160 5.50903 R10 6.10300 -0.00001 0.02581 0.08969 0.11507 6.21808 R11 2.04507 -0.00023 -0.00158 0.00055 -0.00058 2.04449 R12 2.04117 -0.00014 -0.00004 0.00004 0.00000 2.04116 R13 2.52342 -0.00019 0.00002 -0.00040 -0.00037 2.52305 R14 2.06826 0.00000 0.00002 -0.00005 -0.00004 2.06822 R15 2.77554 -0.00043 -0.00025 -0.00057 -0.00081 2.77473 R16 2.06819 0.00002 -0.00001 -0.00001 -0.00002 2.06817 R17 2.52519 -0.00149 0.00068 -0.00271 -0.00202 2.52318 R18 2.04735 -0.00056 -0.00430 0.00040 -0.00242 2.04493 R19 2.04100 -0.00012 -0.00002 0.00014 0.00011 2.04111 A1 1.97243 0.00005 0.00185 0.00173 0.00467 1.97710 A2 2.15586 0.00004 -0.00113 0.00184 0.00055 2.15642 A3 1.92092 0.00004 0.03170 0.01964 0.05064 1.97156 A4 1.79197 0.00016 0.04226 0.02845 0.07074 1.86271 A5 2.15488 -0.00010 -0.00072 -0.00357 -0.00523 2.14966 A6 0.99435 0.00004 -0.02925 -0.01654 -0.04559 0.94876 A7 1.22867 -0.00005 -0.03951 -0.02314 -0.06277 1.16590 A8 1.75713 -0.00015 -0.00399 -0.00582 -0.00967 1.74746 A9 1.67885 -0.00017 -0.00289 -0.00660 -0.00977 1.66907 A10 2.15458 -0.00020 -0.00010 -0.00418 -0.00498 2.14960 A11 2.15728 0.00010 -0.00250 0.00015 -0.00300 2.15428 A12 1.86299 -0.00018 0.00191 -0.00140 0.00019 1.86319 A13 1.78403 -0.00012 0.00485 0.00140 0.00604 1.79006 A14 1.97133 0.00010 0.00259 0.00403 0.00798 1.97930 A15 0.94336 0.00007 -0.03316 -0.02111 -0.05411 0.88925 A16 1.20387 0.00004 -0.03918 -0.02746 -0.06676 1.13712 A17 1.84418 0.00003 0.02863 0.01866 0.04712 1.89130 A18 1.83535 -0.00007 0.00004 -0.00369 -0.00360 1.83176 A19 1.98792 0.00012 0.02125 0.01493 0.03549 2.02340 A20 1.97719 -0.00009 -0.00198 -0.00156 -0.00409 1.97310 A21 2.15631 0.00015 0.00287 0.00315 0.00683 2.16314 A22 2.14968 -0.00006 -0.00089 -0.00159 -0.00274 2.14694 A23 2.24633 0.00009 0.02901 0.01688 0.04557 2.29190 A24 2.10154 0.00011 0.00125 0.00072 0.00230 2.10385 A25 2.18613 -0.00007 -0.00279 -0.00042 -0.00387 2.18226 A26 1.99549 -0.00004 0.00154 -0.00029 0.00157 1.99707 A27 1.99414 0.00006 0.00121 0.00122 0.00273 1.99687 A28 2.18792 -0.00005 -0.00239 -0.00263 -0.00562 2.18229 A29 2.10113 -0.00001 0.00118 0.00141 0.00289 2.10402 A30 2.06076 0.00038 0.02748 0.01908 0.04602 2.10678 A31 1.84434 -0.00012 0.00034 -0.00673 -0.00699 1.83735 A32 2.15847 0.00014 0.00272 -0.00116 0.00222 2.16069 A33 2.14880 -0.00021 -0.00365 0.00128 -0.00312 2.14568 A34 1.97591 0.00007 0.00092 -0.00011 0.00090 1.97681 D1 3.13721 0.00010 -0.00171 0.00253 0.00078 3.13800 D2 -0.00159 0.00003 0.00049 0.00211 0.00261 0.00101 D3 -2.14090 0.00009 -0.04036 -0.02337 -0.06359 -2.20449 D4 -1.87660 0.00007 -0.04563 -0.02959 -0.07536 -1.95196 D5 -0.00044 0.00002 -0.00088 0.00202 0.00118 0.00075 D6 -3.13924 -0.00004 0.00131 0.00159 0.00300 -3.13624 D7 1.00463 0.00002 -0.03953 -0.02388 -0.06319 0.94144 D8 1.26894 -0.00001 -0.04480 -0.03010 -0.07496 1.19397 D9 -1.00049 0.00005 0.03714 0.02527 0.06203 -0.93846 D10 2.14390 -0.00002 0.03933 0.02484 0.06385 2.20774 D11 0.00458 0.00004 -0.00152 -0.00063 -0.00235 0.00224 D12 0.26888 0.00002 -0.00678 -0.00686 -0.01412 0.25477 D13 -1.23193 0.00019 0.04851 0.03385 0.08262 -1.14931 D14 1.91245 0.00012 0.05070 0.03343 0.08445 1.99689 D15 -0.22687 0.00018 0.00985 0.00795 0.01825 -0.20862 D16 0.03744 0.00016 0.00458 0.00173 0.00648 0.04392 D17 2.95706 0.00006 -0.00488 -0.00058 -0.00537 2.95169 D18 -0.84001 0.00001 0.02077 0.01517 0.03682 -0.80319 D19 -1.49335 0.00011 -0.02666 -0.01316 -0.04105 -1.53440 D20 0.99276 0.00006 -0.00100 0.00259 0.00115 0.99391 D21 0.65593 0.00008 -0.01920 -0.01038 -0.03020 0.62573 D22 -3.14115 0.00003 0.00646 0.00538 0.01199 -3.12915 D23 -3.09275 0.00010 0.00255 0.00434 0.00717 -3.08558 D24 -0.68887 0.00006 0.02002 0.01187 0.03261 -0.65626 D25 -1.00658 -0.00002 0.00347 0.00147 0.00551 -1.00108 D26 1.39730 -0.00007 0.02093 0.00899 0.03095 1.42825 D27 0.86563 0.00008 -0.01485 -0.00752 -0.02286 0.84278 D28 -3.01367 0.00004 0.00261 0.00000 0.00259 -3.01108 D29 1.17578 -0.00012 0.01952 0.01114 0.03176 1.20753 D30 -1.18614 0.00001 0.01754 0.01108 0.02861 -1.15752 D31 1.95814 0.00002 0.01839 0.01007 0.02824 1.98638 D32 -2.25197 0.00001 -0.02344 -0.01053 -0.03426 -2.28623 D33 0.89601 0.00002 -0.02268 -0.01265 -0.03553 0.86048 D34 3.14068 -0.00003 0.00009 0.00079 0.00116 -3.14135 D35 0.00548 -0.00002 0.00085 -0.00133 -0.00011 0.00536 D36 0.00204 -0.00002 0.00103 -0.00032 0.00075 0.00279 D37 -3.13317 -0.00001 0.00179 -0.00244 -0.00052 -3.13369 D38 3.02558 -0.00007 -0.00993 -0.00455 -0.01459 3.01099 D39 -0.11664 -0.00008 -0.01127 -0.00528 -0.01657 -0.13321 D40 -0.10997 -0.00006 -0.00921 -0.00656 -0.01579 -0.12576 D41 3.03100 -0.00008 -0.01055 -0.00729 -0.01777 3.01322 D42 -0.77622 0.00000 0.03548 0.01840 0.05456 -0.72166 D43 -0.00358 0.00000 -0.00406 0.00560 0.00042 -0.00316 D44 -3.14143 -0.00004 0.00014 0.00095 0.00110 -3.14034 D45 2.36471 -0.00002 0.03406 0.01762 0.05247 2.41718 D46 3.13735 -0.00002 -0.00548 0.00483 -0.00167 3.13568 D47 -0.00050 -0.00005 -0.00128 0.00017 -0.00099 -0.00150 Item Value Threshold Converged? Maximum Force 0.001490 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.144554 0.001800 NO RMS Displacement 0.041315 0.001200 NO Predicted change in Energy=-4.295413D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555103 0.642984 -0.212063 2 1 0 -3.237589 1.210350 0.405889 3 1 0 -1.945194 1.263099 -0.856576 4 6 0 -2.473243 -0.681930 -0.189409 5 1 0 -1.789681 -1.243870 -0.813369 6 1 0 -3.083515 -1.305585 0.448962 7 6 0 0.997841 -1.501476 0.399520 8 1 0 0.159784 -1.134716 0.977141 9 1 0 1.041054 -2.579820 0.354780 10 6 0 1.893645 -0.712198 -0.198118 11 1 0 2.721167 -1.143572 -0.769918 12 6 0 1.883132 0.755557 -0.158566 13 1 0 2.767963 1.226243 -0.598233 14 6 0 0.902142 1.501519 0.355223 15 1 0 0.003218 1.092301 0.797359 16 1 0 0.929183 2.581242 0.365445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081461 0.000000 3 H 1.082557 1.807453 0.000000 4 C 1.327633 2.125872 2.122990 0.000000 5 H 2.123124 3.099391 2.512160 1.082756 0.000000 6 H 2.124404 2.521017 3.098119 1.081154 1.808672 7 C 4.194777 5.029206 4.228724 3.614820 3.050859 8 H 3.456159 4.167470 3.680077 2.915251 2.649199 9 H 4.862110 5.716187 5.015285 4.030932 3.341017 10 C 4.650598 5.512765 4.367155 4.367001 3.772015 11 H 5.598394 6.513851 5.251143 5.247095 4.512173 12 C 4.439985 5.171773 3.924398 4.587519 4.232734 13 H 5.368832 6.088939 4.720376 5.592719 5.188436 14 C 3.607138 4.150268 3.103647 4.056760 4.018542 15 H 2.786723 3.266499 2.561442 3.202260 3.356580 16 H 4.028723 4.386681 3.390115 4.746858 4.838730 6 7 8 9 10 6 H 0.000000 7 C 4.086353 0.000000 8 H 3.290464 1.081896 0.000000 9 H 4.317941 1.080136 1.803412 0.000000 10 C 5.054002 1.335139 2.136826 2.126174 0.000000 11 H 5.933486 2.113181 3.100480 2.480027 1.094456 12 C 5.411560 2.487850 2.798730 3.478125 1.468325 13 H 6.461158 3.401366 3.854676 4.286789 2.163811 14 C 4.875867 3.004847 2.808489 4.083702 2.487932 15 H 3.924176 2.806284 2.239740 3.841542 2.796587 16 H 5.587141 4.083438 3.843760 5.162285 3.477720 11 12 13 14 15 11 H 0.000000 12 C 2.163965 0.000000 13 H 2.376486 1.094431 0.000000 14 C 3.401662 1.335208 2.113326 0.000000 15 H 3.852626 2.135712 3.099909 1.082131 0.000000 16 H 4.286548 2.125496 2.479075 1.080110 1.805798 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 -2.593896 0.633434 -0.152310 2 1 0 -3.264283 1.191950 0.486595 3 1 0 -2.001800 1.262256 -0.804947 4 6 0 -2.505824 -0.691249 -0.143988 5 1 0 -1.834525 -1.244277 -0.788873 6 1 0 -3.098410 -1.323554 0.502485 7 6 0 0.981502 -1.500506 0.356587 8 1 0 0.155516 -1.142916 0.956899 9 1 0 1.028311 -2.578182 0.300746 10 6 0 1.859773 -0.701672 -0.254231 11 1 0 2.675642 -1.123974 -0.849086 12 6 0 1.843858 0.765590 -0.200682 13 1 0 2.716201 1.244333 -0.656313 14 6 0 0.871862 1.502307 0.342689 15 1 0 -0.014778 1.084941 0.801691 16 1 0 0.894480 2.582000 0.362407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5075161 1.6155387 1.2443973 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 130.6514901744 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000664 0.000978 -0.000669 Ang= -0.16 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) = 0.712191207913E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0034 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 -0.000001282 -0.000220042 -0.000132694 2 1 0.000106814 0.000070534 -0.000070336 3 1 -0.000133283 0.000270757 0.000085670 4 6 -0.000050554 0.000488108 -0.000125076 5 1 -0.000074086 -0.000267321 0.000228411 6 1 0.000135622 -0.000326379 0.000006380 7 6 -0.000080999 -0.000664402 0.000043538 8 1 0.000270675 0.000230892 -0.000048888 9 1 -0.000031276 -0.000092404 -0.000076056 10 6 -0.000106348 0.000122865 0.000034913 11 1 -0.000075836 0.000017723 0.000063785 12 6 -0.000023635 -0.000091462 0.000043829 13 1 -0.000046825 -0.000020586 0.000114026 14 6 0.000102466 0.000428834 -0.000331885 15 1 0.000136638 -0.000015426 0.000010078 16 1 -0.000128092 0.000068309 0.000154306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664402 RMS 0.000189468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319857 RMS 0.000102391 Search for a local minimum. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 DE= -1.71D-05 DEPred=-4.30D-05 R= 3.99D-01 Trust test= 3.99D-01 RLast= 3.44D-01 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00039 0.00202 0.00657 0.00892 Eigenvalues --- 0.01045 0.01204 0.01378 0.01508 0.01824 Eigenvalues --- 0.01846 0.02072 0.02193 0.02429 0.02621 Eigenvalues --- 0.03040 0.03165 0.03859 0.04447 0.04919 Eigenvalues --- 0.05549 0.05799 0.05850 0.07523 0.10587 Eigenvalues --- 0.10757 0.11064 0.11797 0.16380 0.18748 Eigenvalues --- 0.23694 0.26067 0.26557 0.26986 0.27122 Eigenvalues --- 0.27767 0.27870 0.28445 0.43999 0.62828 Eigenvalues --- 0.75980 0.85920 Eigenvalue 1 is 4.22D-07 Eigenvector: R10 R8 R4 R9 R5 1 -0.50119 -0.45032 -0.43444 -0.37814 -0.35933 D4 D8 D14 D13 A4 1 0.09700 0.09180 -0.07990 -0.07651 -0.07285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 RFO step: Lambda=-2.78723797D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64427 0.44771 0.01760 -0.10959 Iteration 1 RMS(Cart)= 0.00939548 RMS(Int)= 0.00010639 Iteration 2 RMS(Cart)= 0.00003095 RMS(Int)= 0.00010284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04366 -0.00007 -0.00001 0.00002 0.00001 2.04368 R2 2.04574 0.00003 -0.00012 0.00003 -0.00008 2.04565 R3 2.50886 0.00017 -0.00048 0.00006 -0.00043 2.50844 R4 6.81650 -0.00003 -0.03606 0.00793 -0.02785 6.78865 R5 5.26614 0.00008 -0.00762 -0.00585 -0.01376 5.25238 R6 2.04611 -0.00004 -0.00010 0.00002 -0.00008 2.04603 R7 2.04309 0.00012 -0.00021 0.00048 0.00022 2.04331 R8 6.83102 -0.00009 -0.03873 0.00856 -0.03008 6.80094 R9 5.50903 0.00013 -0.01408 0.00467 -0.00962 5.49940 R10 6.21808 -0.00003 -0.04714 0.01478 -0.03225 6.18583 R11 2.04449 -0.00010 -0.00018 -0.00075 -0.00097 2.04352 R12 2.04116 0.00009 -0.00001 -0.00001 -0.00003 2.04114 R13 2.52305 0.00012 0.00015 -0.00020 -0.00004 2.52301 R14 2.06822 -0.00010 0.00002 -0.00004 -0.00003 2.06819 R15 2.77473 0.00032 0.00020 0.00006 0.00027 2.77500 R16 2.06817 -0.00009 0.00001 -0.00008 -0.00006 2.06811 R17 2.52318 0.00011 0.00064 -0.00022 0.00042 2.52360 R18 2.04493 -0.00007 -0.00048 0.00048 -0.00020 2.04473 R19 2.04111 0.00007 -0.00004 -0.00006 -0.00010 2.04101 A1 1.97710 -0.00016 -0.00181 -0.00030 -0.00235 1.97475 A2 2.15642 0.00002 -0.00007 -0.00011 -0.00013 2.15629 A3 1.97156 -0.00004 -0.01601 0.00565 -0.01027 1.96129 A4 1.86271 -0.00004 -0.02234 0.00839 -0.01393 1.84879 A5 2.14966 0.00014 0.00188 0.00041 0.00248 2.15214 A6 0.94876 0.00003 0.01420 -0.00450 0.00969 0.95845 A7 1.16590 0.00002 0.01965 -0.00687 0.01278 1.17868 A8 1.74746 0.00003 0.00320 -0.00184 0.00134 1.74880 A9 1.66907 0.00003 0.00321 -0.00208 0.00116 1.67024 A10 2.14960 0.00011 0.00182 0.00017 0.00215 2.15175 A11 2.15428 0.00010 0.00093 0.00007 0.00116 2.15544 A12 1.86319 0.00012 0.00036 0.00143 0.00183 1.86502 A13 1.79006 0.00010 -0.00158 0.00247 0.00096 1.79102 A14 1.97930 -0.00021 -0.00275 -0.00024 -0.00331 1.97599 A15 0.88925 -0.00006 0.01705 -0.00893 0.00813 0.89738 A16 1.13712 -0.00006 0.02137 -0.01004 0.01134 1.14846 A17 1.89130 -0.00015 -0.01514 0.00493 -0.01017 1.88113 A18 1.83176 0.00005 0.00138 -0.00159 -0.00024 1.83152 A19 2.02340 -0.00024 -0.01087 0.00274 -0.00801 2.01539 A20 1.97310 0.00010 0.00117 0.00039 0.00167 1.97477 A21 2.16314 -0.00027 -0.00193 -0.00104 -0.00311 2.16003 A22 2.14694 0.00018 0.00076 0.00065 0.00144 2.14838 A23 2.29190 -0.00014 -0.01393 0.00251 -0.01135 2.28055 A24 2.10385 -0.00012 -0.00065 0.00000 -0.00070 2.10315 A25 2.18226 0.00019 0.00103 0.00025 0.00139 2.18366 A26 1.99707 -0.00007 -0.00039 -0.00025 -0.00069 1.99637 A27 1.99687 -0.00004 -0.00073 -0.00002 -0.00081 1.99606 A28 2.18229 0.00013 0.00153 0.00006 0.00169 2.18398 A29 2.10402 -0.00009 -0.00079 -0.00004 -0.00088 2.10314 A30 2.10678 -0.00021 -0.01396 0.00512 -0.00874 2.09804 A31 1.83735 0.00001 0.00239 0.00047 0.00297 1.84032 A32 2.16069 -0.00019 -0.00078 0.00033 -0.00055 2.16013 A33 2.14568 0.00024 0.00086 0.00017 0.00116 2.14684 A34 1.97681 -0.00005 -0.00008 -0.00050 -0.00061 1.97621 D1 3.13800 0.00002 -0.00036 0.00114 0.00078 3.13878 D2 0.00101 -0.00001 -0.00076 0.00008 -0.00068 0.00033 D3 -2.20449 0.00000 0.02016 -0.00874 0.01139 -2.19310 D4 -1.95196 0.00001 0.02424 -0.00934 0.01490 -1.93707 D5 0.00075 0.00002 -0.00054 0.00033 -0.00021 0.00054 D6 -3.13624 0.00000 -0.00093 -0.00072 -0.00167 -3.13791 D7 0.94144 0.00001 0.01998 -0.00954 0.01040 0.95184 D8 1.19397 0.00002 0.02406 -0.01014 0.01391 1.20788 D9 -0.93846 0.00000 -0.01956 0.00719 -0.01233 -0.95079 D10 2.20774 -0.00003 -0.01996 0.00613 -0.01379 2.19395 D11 0.00224 -0.00001 0.00096 -0.00269 -0.00172 0.00052 D12 0.25477 0.00000 0.00504 -0.00329 0.00179 0.25655 D13 -1.14931 0.00000 -0.02610 0.01011 -0.01600 -1.16531 D14 1.99689 -0.00003 -0.02650 0.00906 -0.01746 1.97943 D15 -0.20862 -0.00002 -0.00558 0.00024 -0.00539 -0.21400 D16 0.04392 -0.00001 -0.00150 -0.00036 -0.00189 0.04203 D17 2.95169 -0.00006 0.00121 0.00007 0.00122 2.95290 D18 -0.80319 0.00011 -0.01161 0.00780 -0.00400 -0.80719 D19 -1.53440 -0.00022 0.01219 -0.00513 0.00730 -1.52710 D20 0.99391 -0.00006 -0.00062 0.00260 0.00209 0.99599 D21 0.62573 -0.00007 0.00891 -0.00205 0.00692 0.63265 D22 -3.12915 0.00009 -0.00391 0.00567 0.00171 -3.12745 D23 -3.08558 0.00005 -0.00256 0.00566 0.00305 -3.08253 D24 -0.65626 0.00012 -0.01028 0.00761 -0.00277 -0.65903 D25 -1.00108 0.00011 -0.00206 0.00579 0.00357 -0.99750 D26 1.42825 0.00019 -0.00978 0.00774 -0.00225 1.42599 D27 0.84278 -0.00006 0.00692 0.00074 0.00778 0.85056 D28 -3.01108 0.00002 -0.00080 0.00269 0.00195 -3.00913 D29 1.20753 0.00016 -0.00965 0.00132 -0.00854 1.19899 D30 -1.15752 0.00002 -0.00858 0.00377 -0.00481 -1.16234 D31 1.98638 -0.00001 -0.00833 0.00379 -0.00449 1.98189 D32 -2.28623 -0.00003 0.01031 -0.00245 0.00792 -2.27831 D33 0.86048 -0.00002 0.01068 -0.00293 0.00780 0.86828 D34 -3.14135 -0.00002 -0.00042 -0.00086 -0.00134 3.14050 D35 0.00536 -0.00001 -0.00005 -0.00134 -0.00145 0.00391 D36 0.00279 -0.00005 -0.00014 -0.00084 -0.00099 0.00180 D37 -3.13369 -0.00004 0.00024 -0.00132 -0.00110 -3.13479 D38 3.01099 -0.00005 0.00461 -0.00663 -0.00202 3.00897 D39 -0.13321 -0.00005 0.00492 -0.00622 -0.00131 -0.13452 D40 -0.12576 -0.00005 0.00496 -0.00709 -0.00213 -0.12789 D41 3.01322 -0.00004 0.00527 -0.00668 -0.00142 3.01180 D42 -0.72166 0.00005 -0.01626 0.00941 -0.00699 -0.72864 D43 -0.00316 0.00000 -0.00018 0.00052 0.00051 -0.00265 D44 -3.14034 -0.00002 -0.00019 -0.00029 -0.00050 -3.14083 D45 2.41718 0.00005 -0.01593 0.00984 -0.00624 2.41094 D46 3.13568 0.00001 0.00015 0.00095 0.00126 3.13694 D47 -0.00150 -0.00001 0.00014 0.00014 0.00025 -0.00124 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.035821 0.001800 NO RMS Displacement 0.009406 0.001200 NO Predicted change in Energy=-5.625865D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.542866 0.642517 -0.217215 2 1 0 -3.219796 1.211162 0.405666 3 1 0 -1.939288 1.263409 -0.866847 4 6 0 -2.460914 -0.682127 -0.192444 5 1 0 -1.783326 -1.247394 -0.819829 6 1 0 -3.064559 -1.305411 0.452755 7 6 0 0.992082 -1.503196 0.403185 8 1 0 0.160296 -1.134942 0.987914 9 1 0 1.033912 -2.581503 0.356608 10 6 0 1.882684 -0.712379 -0.200122 11 1 0 2.705809 -1.142987 -0.778778 12 6 0 1.873050 0.755495 -0.159516 13 1 0 2.755893 1.225277 -0.604034 14 6 0 0.896642 1.503516 0.360547 15 1 0 0.000269 1.095544 0.808713 16 1 0 0.924917 2.583148 0.371461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081468 0.000000 3 H 1.082513 1.806023 0.000000 4 C 1.327407 2.125601 2.124152 0.000000 5 H 2.124101 3.099965 2.516081 1.082711 0.000000 6 H 2.124957 2.521796 3.099422 1.081273 1.806763 7 C 4.181487 5.010754 4.226111 3.598904 3.043696 8 H 3.452358 4.155506 3.687882 2.910159 2.656735 9 H 4.849424 5.699188 5.011996 4.015332 3.331768 10 C 4.628339 5.486555 4.353818 4.343710 3.756316 11 H 5.572428 6.485192 5.232152 5.220268 4.490536 12 C 4.417737 5.144330 3.910526 4.566298 4.220978 13 H 5.344725 6.060409 4.702686 5.569800 5.173507 14 C 3.592401 4.127053 3.099459 4.044257 4.017838 15 H 2.779442 3.247250 2.568572 3.196851 3.364925 16 H 4.017226 4.366023 3.388036 4.737495 4.840124 6 7 8 9 10 6 H 0.000000 7 C 4.061762 0.000000 8 H 3.273399 1.081382 0.000000 9 H 4.293614 1.080122 1.803965 0.000000 10 C 5.025251 1.335120 2.134622 2.126967 0.000000 11 H 5.902559 2.112735 3.098532 2.480659 1.094440 12 C 5.385368 2.488860 2.797119 3.479381 1.468467 13 H 6.434194 3.401483 3.852539 4.287146 2.163365 14 C 4.856922 3.008529 2.810206 4.087327 2.489341 15 H 3.909535 2.810978 2.243388 3.846231 2.798182 16 H 5.571662 4.087019 3.845628 5.165822 3.479155 11 12 13 14 15 11 H 0.000000 12 C 2.163609 0.000000 13 H 2.375229 1.094397 0.000000 14 C 3.402223 1.335430 2.112971 0.000000 15 H 3.853712 2.135511 3.099379 1.082025 0.000000 16 H 4.287039 2.126313 2.479492 1.080057 1.805305 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 -2.581070 0.633155 -0.155240 2 1 0 -3.245141 1.193203 0.488908 3 1 0 -1.996055 1.262494 -0.813666 4 6 0 -2.492886 -0.691275 -0.144364 5 1 0 -1.828280 -1.247902 -0.793001 6 1 0 -3.078065 -1.322967 0.509611 7 6 0 0.976994 -1.502103 0.360216 8 1 0 0.158044 -1.142792 0.968167 9 1 0 1.022288 -2.579755 0.302951 10 6 0 1.849342 -0.701970 -0.257313 11 1 0 2.660046 -1.123724 -0.859544 12 6 0 1.834425 0.765427 -0.203294 13 1 0 2.704233 1.243094 -0.664783 14 6 0 0.867711 1.504411 0.346922 15 1 0 -0.015797 1.088458 0.812942 16 1 0 0.891631 2.584020 0.366853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4923420 1.6306285 1.2534809 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 130.7543828509 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000131 -0.000090 0.000004 Ang= 0.02 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) = 0.712127677554E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0034 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 -0.000073262 0.000063534 -0.000029922 2 1 0.000025587 0.000032973 -0.000019283 3 1 -0.000063231 0.000073364 -0.000020136 4 6 0.000030789 0.000080970 -0.000064213 5 1 0.000007748 -0.000078216 0.000102090 6 1 0.000029919 -0.000158642 0.000023174 7 6 0.000019247 -0.000363205 0.000023814 8 1 -0.000087217 0.000127507 0.000144298 9 1 0.000005865 -0.000011798 -0.000074827 10 6 0.000018304 0.000117105 -0.000111348 11 1 -0.000035632 0.000020696 0.000005643 12 6 -0.000157460 0.000075496 0.000223433 13 1 -0.000012977 -0.000001555 0.000054133 14 6 0.000280451 0.000030789 -0.000342315 15 1 0.000058401 -0.000054423 0.000003059 16 1 -0.000046534 0.000045408 0.000082400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363205 RMS 0.000110511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220958 RMS 0.000054848 Search for a local minimum. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 DE= -6.35D-06 DEPred=-5.63D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.98D-02 DXNew= 5.0454D-01 2.3941D-01 Trust test= 1.13D+00 RLast= 7.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00041 0.00178 0.00546 0.00830 Eigenvalues --- 0.01046 0.01178 0.01348 0.01501 0.01822 Eigenvalues --- 0.01861 0.02041 0.02080 0.02439 0.02646 Eigenvalues --- 0.03011 0.03199 0.03854 0.04310 0.04896 Eigenvalues --- 0.05499 0.05830 0.06092 0.07335 0.09356 Eigenvalues --- 0.10627 0.10787 0.11937 0.18966 0.21400 Eigenvalues --- 0.23585 0.26061 0.26500 0.26976 0.27193 Eigenvalues --- 0.27592 0.27848 0.28114 0.43472 0.58508 Eigenvalues --- 0.76385 0.85336 Eigenvalue 1 is 8.76D-07 Eigenvector: R10 R8 R4 R9 R5 1 -0.49954 -0.44596 -0.43260 -0.40783 -0.37144 D4 D8 D26 A16 D3 1 0.08097 0.07752 -0.06490 0.05765 0.05679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.04150238D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18655 -0.30892 0.09437 0.14446 -0.11647 Iteration 1 RMS(Cart)= 0.01136378 RMS(Int)= 0.00006595 Iteration 2 RMS(Cart)= 0.00004771 RMS(Int)= 0.00005346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04368 -0.00001 0.00001 0.00004 0.00005 2.04373 R2 2.04565 0.00002 -0.00006 -0.00005 -0.00011 2.04555 R3 2.50844 0.00018 -0.00032 -0.00015 -0.00048 2.50796 R4 6.78865 0.00006 -0.01240 0.05235 0.03976 6.82842 R5 5.25238 0.00004 -0.00679 0.02738 0.02079 5.27317 R6 2.04603 -0.00001 -0.00005 -0.00003 -0.00008 2.04595 R7 2.04331 0.00012 -0.00006 0.00006 0.00002 2.04333 R8 6.80094 -0.00002 -0.01290 0.05195 0.03899 6.83993 R9 5.49940 0.00002 -0.00563 0.04124 0.03571 5.53511 R10 6.18583 -0.00005 -0.01432 0.06245 0.04808 6.23391 R11 2.04352 0.00014 -0.00022 -0.00035 -0.00055 2.04297 R12 2.04114 0.00002 -0.00001 -0.00005 -0.00006 2.04108 R13 2.52301 0.00016 0.00004 -0.00015 -0.00012 2.52289 R14 2.06819 -0.00004 0.00000 -0.00005 -0.00005 2.06815 R15 2.77500 0.00009 0.00014 0.00013 0.00027 2.77527 R16 2.06811 -0.00003 -0.00001 -0.00004 -0.00005 2.06806 R17 2.52360 -0.00022 0.00045 0.00011 0.00057 2.52417 R18 2.04473 0.00001 0.00005 -0.00102 -0.00082 2.04391 R19 2.04101 0.00005 -0.00004 -0.00005 -0.00008 2.04093 A1 1.97475 -0.00005 -0.00069 -0.00094 -0.00155 1.97320 A2 2.15629 0.00001 -0.00030 -0.00011 -0.00042 2.15587 A3 1.96129 0.00000 -0.00406 0.01090 0.00681 1.96810 A4 1.84879 0.00003 -0.00590 0.01785 0.01195 1.86074 A5 2.15214 0.00004 0.00099 0.00105 0.00197 2.15411 A6 0.95845 0.00002 0.00370 -0.00633 -0.00259 0.95586 A7 1.17868 0.00002 0.00508 -0.01218 -0.00711 1.17157 A8 1.74880 -0.00001 0.00092 -0.00469 -0.00378 1.74501 A9 1.67024 -0.00004 0.00107 -0.00568 -0.00461 1.66563 A10 2.15175 0.00000 0.00098 0.00073 0.00164 2.15339 A11 2.15544 0.00008 0.00026 0.00001 0.00022 2.15566 A12 1.86502 0.00003 0.00046 0.00130 0.00173 1.86675 A13 1.79102 0.00003 -0.00002 0.00437 0.00432 1.79535 A14 1.97599 -0.00008 -0.00124 -0.00074 -0.00185 1.97414 A15 0.89738 -0.00003 0.00393 -0.01568 -0.01171 0.88566 A16 1.14846 0.00000 0.00525 -0.01961 -0.01435 1.13411 A17 1.88113 -0.00006 -0.00395 0.01120 0.00723 1.88835 A18 1.83152 0.00002 0.00037 -0.00319 -0.00281 1.82871 A19 2.01539 -0.00010 -0.00325 0.00671 0.00339 2.01879 A20 1.97477 0.00004 0.00061 0.00063 0.00119 1.97596 A21 2.16003 -0.00010 -0.00115 -0.00100 -0.00209 2.15794 A22 2.14838 0.00005 0.00054 0.00037 0.00090 2.14929 A23 2.28055 -0.00009 -0.00413 0.00697 0.00281 2.28336 A24 2.10315 -0.00002 -0.00028 0.00010 -0.00014 2.10300 A25 2.18366 0.00005 0.00043 0.00000 0.00035 2.18401 A26 1.99637 -0.00003 -0.00015 -0.00010 -0.00021 1.99617 A27 1.99606 -0.00002 -0.00038 -0.00008 -0.00043 1.99563 A28 2.18398 0.00007 0.00080 0.00016 0.00090 2.18489 A29 2.10314 -0.00005 -0.00042 -0.00008 -0.00047 2.10267 A30 2.09804 -0.00002 -0.00396 0.00985 0.00583 2.10387 A31 1.84032 -0.00003 0.00149 -0.00057 0.00088 1.84119 A32 2.16013 -0.00009 0.00002 -0.00023 -0.00014 2.16000 A33 2.14684 0.00008 0.00014 0.00039 0.00045 2.14729 A34 1.97621 0.00001 -0.00017 -0.00017 -0.00032 1.97589 D1 3.13878 0.00002 -0.00018 -0.00006 -0.00023 3.13855 D2 0.00033 0.00001 -0.00043 -0.00037 -0.00080 -0.00047 D3 -2.19310 0.00000 0.00472 -0.01818 -0.01344 -2.20654 D4 -1.93707 0.00004 0.00607 -0.02082 -0.01476 -1.95183 D5 0.00054 0.00002 -0.00028 -0.00062 -0.00090 -0.00036 D6 -3.13791 0.00001 -0.00053 -0.00094 -0.00147 -3.13938 D7 0.95184 0.00000 0.00462 -0.01874 -0.01411 0.93773 D8 1.20788 0.00004 0.00597 -0.02139 -0.01543 1.19245 D9 -0.95079 0.00002 -0.00519 0.01056 0.00535 -0.94544 D10 2.19395 0.00001 -0.00545 0.01025 0.00478 2.19874 D11 0.00052 0.00000 -0.00030 -0.00756 -0.00786 -0.00734 D12 0.25655 0.00003 0.00105 -0.01020 -0.00918 0.24738 D13 -1.16531 0.00003 -0.00697 0.01811 0.01118 -1.15413 D14 1.97943 0.00002 -0.00722 0.01779 0.01061 1.99004 D15 -0.21400 0.00001 -0.00207 -0.00002 -0.00203 -0.21603 D16 0.04203 0.00005 -0.00072 -0.00266 -0.00335 0.03868 D17 2.95290 -0.00001 0.00038 0.00361 0.00400 2.95690 D18 -0.80719 0.00006 -0.00265 0.01625 0.01368 -0.79351 D19 -1.52710 -0.00007 0.00321 -0.00600 -0.00289 -1.52999 D20 0.99599 0.00001 0.00017 0.00664 0.00679 1.00279 D21 0.63265 -0.00001 0.00273 0.00032 0.00300 0.63565 D22 -3.12745 0.00006 -0.00031 0.01296 0.01268 -3.11476 D23 -3.08253 0.00007 0.00007 0.01279 0.01289 -3.06963 D24 -0.65903 0.00008 -0.00197 0.01643 0.01454 -0.64449 D25 -0.99750 0.00005 0.00054 0.01437 0.01496 -0.98254 D26 1.42599 0.00006 -0.00150 0.01801 0.01661 1.44260 D27 0.85056 -0.00001 0.00244 0.00348 0.00586 0.85642 D28 -3.00913 0.00000 0.00039 0.00712 0.00751 -3.00162 D29 1.19899 0.00003 -0.00312 -0.00038 -0.00341 1.19558 D30 -1.16234 -0.00001 -0.00231 0.00536 0.00305 -1.15929 D31 1.98189 -0.00001 -0.00212 0.00567 0.00353 1.98542 D32 -2.27831 -0.00001 0.00280 -0.00420 -0.00143 -2.27974 D33 0.86828 0.00000 0.00307 -0.00421 -0.00116 0.86712 D34 3.14050 -0.00003 -0.00038 -0.00096 -0.00131 3.13919 D35 0.00391 -0.00002 -0.00010 -0.00097 -0.00104 0.00287 D36 0.00180 -0.00003 -0.00017 -0.00062 -0.00078 0.00102 D37 -3.13479 -0.00002 0.00011 -0.00063 -0.00052 -3.13531 D38 3.00897 -0.00004 0.00012 -0.01141 -0.01129 2.99768 D39 -0.13452 -0.00007 0.00042 -0.01166 -0.01123 -0.14575 D40 -0.12789 -0.00004 0.00038 -0.01142 -0.01104 -0.13893 D41 3.01180 -0.00006 0.00068 -0.01167 -0.01098 3.00082 D42 -0.72864 0.00004 -0.00373 0.01580 0.01213 -0.71651 D43 -0.00265 0.00002 -0.00055 -0.00005 -0.00070 -0.00334 D44 -3.14083 0.00000 -0.00027 0.00029 0.00004 -3.14079 D45 2.41094 0.00002 -0.00342 0.01554 0.01219 2.42313 D46 3.13694 0.00000 -0.00023 -0.00031 -0.00064 3.13630 D47 -0.00124 -0.00002 0.00005 0.00003 0.00010 -0.00114 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.038414 0.001800 NO RMS Displacement 0.011369 0.001200 NO Predicted change in Energy=-5.362695D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558065 0.642603 -0.220740 2 1 0 -3.240124 1.214786 0.393294 3 1 0 -1.951289 1.261013 -0.869666 4 6 0 -2.474752 -0.681461 -0.185305 5 1 0 -1.792954 -1.252161 -0.803068 6 1 0 -3.081516 -1.300699 0.460879 7 6 0 1.001194 -1.505245 0.397977 8 1 0 0.171310 -1.137375 0.985107 9 1 0 1.041255 -2.583348 0.346176 10 6 0 1.891991 -0.712030 -0.201742 11 1 0 2.714662 -1.140406 -0.782649 12 6 0 1.883725 0.755783 -0.154103 13 1 0 2.772069 1.226140 -0.586830 14 6 0 0.903081 1.503697 0.358871 15 1 0 0.001236 1.095659 0.794783 16 1 0 0.932983 2.583173 0.375083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081496 0.000000 3 H 1.082457 1.805076 0.000000 4 C 1.327156 2.125164 2.124987 0.000000 5 H 2.124766 3.100227 2.519037 1.082671 0.000000 6 H 2.124859 2.521386 3.100021 1.081283 1.805633 7 C 4.202902 5.038587 4.239841 3.619536 3.051856 8 H 3.474460 4.185783 3.701064 2.929056 2.658774 9 H 4.866544 5.723482 5.021225 4.032611 3.335500 10 C 4.651708 5.514099 4.371478 4.366881 3.772553 11 H 5.594329 6.510702 5.248379 5.243803 4.509048 12 C 4.443731 5.173408 3.933779 4.589441 4.239217 13 H 5.374464 6.091571 4.731947 5.597258 5.198862 14 C 3.613442 4.153408 3.116990 4.059655 4.026594 15 H 2.790442 3.268302 2.571009 3.201445 3.359241 16 H 4.038345 4.391769 3.408303 4.752319 4.850624 6 7 8 9 10 6 H 0.000000 7 C 4.088315 0.000000 8 H 3.298843 1.081091 0.000000 9 H 4.319211 1.080090 1.804405 0.000000 10 C 5.051868 1.335055 2.133137 2.127393 0.000000 11 H 5.930240 2.112571 3.097356 2.481254 1.094416 12 C 5.409338 2.489156 2.795391 3.479919 1.468609 13 H 6.461197 3.400927 3.849823 4.287006 2.163176 14 C 4.873608 3.010795 2.811213 4.089400 2.490316 15 H 3.918850 2.814617 2.247574 3.849413 2.799242 16 H 5.586414 4.089051 3.846395 5.167737 3.480056 11 12 13 14 15 11 H 0.000000 12 C 2.163576 0.000000 13 H 2.375328 1.094369 0.000000 14 C 3.402378 1.335732 2.112937 0.000000 15 H 3.853694 2.135337 3.098934 1.081591 0.000000 16 H 4.287164 2.126806 2.479729 1.080012 1.804716 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 -2.597233 0.632366 -0.159103 2 1 0 -3.266949 1.196023 0.476039 3 1 0 -2.009083 1.259180 -0.817052 4 6 0 -2.507014 -0.691537 -0.137099 5 1 0 -1.837655 -1.253680 -0.775950 6 1 0 -3.095214 -1.319156 0.518101 7 6 0 0.985699 -1.503571 0.355443 8 1 0 0.168493 -1.144697 0.965478 9 1 0 1.029452 -2.580990 0.293400 10 6 0 1.858166 -0.701016 -0.258625 11 1 0 2.668588 -1.120481 -0.862787 12 6 0 1.844308 0.766282 -0.198144 13 1 0 2.719821 1.244561 -0.648000 14 6 0 0.872860 1.505090 0.344655 15 1 0 -0.016359 1.089035 0.798556 16 1 0 0.898186 2.584520 0.369453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4953973 1.6132934 1.2424695 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 130.6040331222 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 -0.000146 -0.000164 Ang= 0.03 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) = 0.712066268562E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0034 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 -0.000084018 0.000402231 0.000046323 2 1 -0.000016735 0.000033935 0.000022154 3 1 -0.000024945 -0.000059455 -0.000101708 4 6 0.000124155 -0.000281198 -0.000048240 5 1 0.000067679 0.000043673 0.000039185 6 1 -0.000055669 -0.000120259 0.000049260 7 6 0.000026180 -0.000205869 0.000042670 8 1 -0.000303157 0.000039064 0.000257483 9 1 0.000021822 0.000023741 -0.000068518 10 6 0.000101271 0.000203818 -0.000216040 11 1 -0.000017910 0.000031331 -0.000034670 12 6 -0.000371721 0.000267171 0.000408856 13 1 0.000010482 0.000007645 0.000043989 14 6 0.000632862 -0.000283495 -0.000594640 15 1 -0.000121439 -0.000149876 0.000093748 16 1 0.000011142 0.000047542 0.000060149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632862 RMS 0.000198372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000635110 RMS 0.000096381 Search for a local minimum. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 DE= -6.14D-06 DEPred=-5.36D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.2064D-01 Trust test= 1.15D+00 RLast= 1.07D-01 DXMaxT set to 3.21D-01 ITU= 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00014 0.00109 0.00334 0.00775 Eigenvalues --- 0.01050 0.01148 0.01354 0.01543 0.01744 Eigenvalues --- 0.01827 0.01943 0.02080 0.02446 0.02639 Eigenvalues --- 0.02949 0.03152 0.03874 0.04231 0.04934 Eigenvalues --- 0.05547 0.05827 0.06434 0.07463 0.08764 Eigenvalues --- 0.10636 0.10782 0.12130 0.18828 0.23274 Eigenvalues --- 0.25993 0.26323 0.26680 0.27094 0.27410 Eigenvalues --- 0.27837 0.27914 0.32250 0.44271 0.60203 Eigenvalues --- 0.78872 0.85655 Eigenvalue 1 is 3.82D-06 Eigenvector: R5 R8 R10 R4 R9 1 -0.46403 -0.37057 -0.33622 -0.32893 -0.28948 D41 D40 D23 D39 D38 1 -0.16069 -0.15878 0.15361 -0.15036 -0.14846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-3.19716116D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60762 2.20693 -1.90681 -0.85468 -0.05306 Iteration 1 RMS(Cart)= 0.04298254 RMS(Int)= 0.00136754 Iteration 2 RMS(Cart)= 0.00124208 RMS(Int)= 0.00098742 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00098742 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04373 0.00004 0.00014 -0.00009 0.00004 2.04378 R2 2.04555 0.00001 0.00006 -0.00007 -0.00001 2.04554 R3 2.50796 0.00036 -0.00006 0.00054 0.00047 2.50843 R4 6.82842 0.00012 0.01727 0.04022 0.05422 6.88263 R5 5.27317 -0.00001 -0.03781 -0.01506 -0.04939 5.22378 R6 2.04595 0.00000 0.00003 0.00011 0.00014 2.04609 R7 2.04333 0.00018 -0.00019 0.00172 0.00206 2.04539 R8 6.83993 -0.00001 0.01756 0.03601 0.05290 6.89284 R9 5.53511 -0.00006 0.00170 0.01611 0.01918 5.55429 R10 6.23391 -0.00006 0.03769 0.05146 0.08822 6.32213 R11 2.04297 0.00026 -0.00372 0.00315 -0.00044 2.04252 R12 2.04108 -0.00002 -0.00012 -0.00009 -0.00020 2.04087 R13 2.52289 0.00024 -0.00050 -0.00035 -0.00106 2.52183 R14 2.06815 -0.00001 -0.00014 -0.00008 -0.00022 2.06793 R15 2.77527 -0.00009 0.00015 0.00012 0.00027 2.77554 R16 2.06806 -0.00001 -0.00022 0.00007 -0.00016 2.06790 R17 2.52417 -0.00064 -0.00039 -0.00100 -0.00117 2.52300 R18 2.04391 0.00020 -0.00377 0.00254 0.00165 2.04556 R19 2.04093 0.00005 -0.00023 0.00001 -0.00021 2.04071 A1 1.97320 0.00002 -0.00352 -0.00212 -0.00420 1.96900 A2 2.15587 0.00002 0.00004 0.00128 0.00142 2.15730 A3 1.96810 0.00003 0.02038 0.02206 0.04184 2.00994 A4 1.86074 0.00006 0.03129 0.03567 0.06689 1.92763 A5 2.15411 -0.00004 0.00349 0.00084 0.00278 2.15689 A6 0.95586 0.00000 -0.01505 -0.01246 -0.02668 0.92918 A7 1.17157 0.00003 -0.02441 -0.02153 -0.04594 1.12563 A8 1.74501 -0.00004 -0.00720 -0.01029 -0.01765 1.72736 A9 1.66563 -0.00009 -0.00838 -0.01390 -0.02207 1.64356 A10 2.15339 -0.00010 0.00257 0.00055 0.00176 2.15515 A11 2.15566 0.00011 0.00077 0.00124 0.00075 2.15640 A12 1.86675 -0.00005 0.00651 0.00837 0.01411 1.88086 A13 1.79535 -0.00003 0.01084 0.01497 0.02502 1.82037 A14 1.97414 -0.00001 -0.00333 -0.00178 -0.00250 1.97163 A15 0.88566 -0.00001 -0.03257 -0.03538 -0.06745 0.81821 A16 1.13411 0.00004 -0.03634 -0.03960 -0.07564 1.05847 A17 1.88835 -0.00002 0.01770 0.01900 0.03595 1.92431 A18 1.82871 0.00002 -0.00559 -0.00267 -0.00791 1.82080 A19 2.01879 -0.00004 0.01142 0.01005 0.02019 2.03898 A20 1.97596 0.00000 0.00166 0.00232 0.00335 1.97931 A21 2.15794 0.00001 -0.00372 -0.00152 -0.00485 2.15309 A22 2.14929 -0.00001 0.00206 -0.00080 0.00150 2.15078 A23 2.28336 -0.00006 0.01065 0.01245 0.02226 2.30562 A24 2.10300 0.00003 0.00006 -0.00001 0.00085 2.10386 A25 2.18401 0.00000 0.00060 0.00072 -0.00031 2.18370 A26 1.99617 -0.00003 -0.00065 -0.00071 -0.00054 1.99562 A27 1.99563 -0.00001 0.00001 -0.00059 -0.00005 1.99558 A28 2.18489 0.00005 0.00007 0.00065 -0.00036 2.18452 A29 2.10267 -0.00004 -0.00007 -0.00006 0.00040 2.10307 A30 2.10387 0.00011 0.02041 0.02002 0.03907 2.14295 A31 1.84119 -0.00005 0.00246 -0.00025 0.00081 1.84201 A32 2.16000 -0.00003 0.00021 -0.00338 -0.00191 2.15809 A33 2.14729 -0.00003 0.00079 0.00284 0.00203 2.14933 A34 1.97589 0.00006 -0.00100 0.00054 -0.00012 1.97577 D1 3.13855 0.00003 0.00283 -0.00068 0.00218 3.14073 D2 -0.00047 0.00002 0.00003 -0.00035 -0.00031 -0.00078 D3 -2.20654 0.00001 -0.03274 -0.03831 -0.07090 -2.27745 D4 -1.95183 0.00006 -0.03410 -0.03887 -0.07314 -2.02497 D5 -0.00036 0.00003 -0.00007 -0.00146 -0.00151 -0.00188 D6 -3.13938 0.00002 -0.00287 -0.00113 -0.00401 3.13980 D7 0.93773 0.00000 -0.03564 -0.03908 -0.07460 0.86313 D8 1.19245 0.00006 -0.03701 -0.03964 -0.07684 1.11561 D9 -0.94544 0.00005 0.02400 0.02110 0.04467 -0.90077 D10 2.19874 0.00004 0.02120 0.02144 0.04218 2.24091 D11 -0.00734 0.00002 -0.01157 -0.01652 -0.02842 -0.03576 D12 0.24738 0.00008 -0.01293 -0.01708 -0.03066 0.21672 D13 -1.15413 0.00005 0.03565 0.03425 0.07057 -1.08356 D14 1.99004 0.00003 0.03286 0.03459 0.06808 2.05812 D15 -0.21603 0.00002 0.00009 -0.00337 -0.00252 -0.21855 D16 0.03868 0.00007 -0.00128 -0.00393 -0.00476 0.03393 D17 2.95690 0.00003 0.00087 0.00640 0.00710 2.96400 D18 -0.79351 0.00005 0.03005 0.03771 0.06898 -0.72453 D19 -1.52999 0.00003 -0.01820 -0.01347 -0.03351 -1.56350 D20 1.00279 0.00005 0.01098 0.01784 0.02837 1.03116 D21 0.63565 0.00002 -0.00598 -0.00156 -0.00835 0.62730 D22 -3.11476 0.00004 0.02320 0.02975 0.05353 -3.06123 D23 -3.06963 0.00010 0.02277 0.03142 0.05489 -3.01474 D24 -0.64449 0.00007 0.03015 0.03707 0.06836 -0.57613 D25 -0.98254 0.00002 0.02388 0.02972 0.05481 -0.92773 D26 1.44260 -0.00002 0.03126 0.03537 0.06828 1.51088 D27 0.85642 0.00002 0.00493 0.00891 0.01281 0.86923 D28 -3.00162 -0.00002 0.01231 0.01456 0.02628 -2.97534 D29 1.19558 -0.00006 0.00246 -0.00300 0.00074 1.19632 D30 -1.15929 -0.00004 0.01411 0.00979 0.02364 -1.13564 D31 1.98542 -0.00004 0.01499 0.00986 0.02420 2.00962 D32 -2.27974 0.00001 -0.00932 -0.00786 -0.01752 -2.29726 D33 0.86712 0.00002 -0.01073 -0.00793 -0.01901 0.84811 D34 3.13919 -0.00003 -0.00352 -0.00059 -0.00363 3.13556 D35 0.00287 -0.00002 -0.00493 -0.00066 -0.00512 -0.00225 D36 0.00102 -0.00002 -0.00256 -0.00052 -0.00302 -0.00200 D37 -3.13531 -0.00002 -0.00397 -0.00059 -0.00451 -3.13981 D38 2.99768 -0.00004 -0.02551 -0.02992 -0.05539 2.94230 D39 -0.14575 -0.00008 -0.02542 -0.03175 -0.05698 -0.20274 D40 -0.13893 -0.00004 -0.02684 -0.02999 -0.05680 -0.19573 D41 3.00082 -0.00008 -0.02676 -0.03181 -0.05839 2.94243 D42 -0.71651 0.00004 0.03686 0.04052 0.07862 -0.63790 D43 -0.00334 0.00008 0.00163 0.00448 0.00438 0.00103 D44 -3.14079 0.00001 -0.00027 0.00301 0.00287 -3.13792 D45 2.42313 0.00000 0.03695 0.03859 0.07693 2.50006 D46 3.13630 0.00004 0.00173 0.00255 0.00269 3.13899 D47 -0.00114 -0.00003 -0.00017 0.00108 0.00118 0.00004 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.175240 0.001800 NO RMS Displacement 0.042990 0.001200 NO Predicted change in Energy=-2.280154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591171 0.645796 -0.221525 2 1 0 -3.302670 1.229593 0.346486 3 1 0 -1.963661 1.254248 -0.860054 4 6 0 -2.496540 -0.675919 -0.143351 5 1 0 -1.783940 -1.258502 -0.713557 6 1 0 -3.123179 -1.283748 0.496496 7 6 0 1.016973 -1.511864 0.367438 8 1 0 0.187670 -1.147709 0.957266 9 1 0 1.049210 -2.588685 0.291416 10 6 0 1.916301 -0.710886 -0.207472 11 1 0 2.741865 -1.130011 -0.790803 12 6 0 1.913578 0.755792 -0.129505 13 1 0 2.830683 1.228499 -0.494097 14 6 0 0.905812 1.499328 0.333190 15 1 0 -0.023687 1.086161 0.703402 16 1 0 0.937561 2.578036 0.372734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081520 0.000000 3 H 1.082452 1.802579 0.000000 4 C 1.327402 2.126208 2.126774 0.000000 5 H 2.126045 3.101749 2.523425 1.082745 0.000000 6 H 2.126435 2.524203 3.102601 1.082375 1.805111 7 C 4.245124 5.116184 4.247622 3.647531 3.012948 8 H 3.511149 4.266977 3.701388 2.939206 2.586730 9 H 4.896668 5.789744 5.017112 4.052165 3.287263 10 C 4.707238 5.595533 4.397923 4.413446 3.774624 11 H 5.649676 6.587682 5.275553 5.297762 4.528287 12 C 4.507032 5.259306 3.976826 4.636716 4.250898 13 H 5.459885 6.190687 4.808360 5.668257 5.246721 14 C 3.642131 4.217139 3.117334 4.066300 3.992001 15 H 2.764306 3.301468 2.497228 3.152288 3.256333 16 H 4.066774 4.449556 3.418957 4.758951 4.827589 6 7 8 9 10 6 H 0.000000 7 C 4.148439 0.000000 8 H 3.345525 1.080856 0.000000 9 H 4.376500 1.079982 1.806106 0.000000 10 C 5.120556 1.334495 2.129693 2.127643 0.000000 11 H 6.006622 2.112483 3.095152 2.482742 1.094302 12 C 5.469965 2.488597 2.789829 3.479919 1.468752 13 H 6.537670 3.397260 3.839054 4.285040 2.163207 14 C 4.899484 3.013438 2.812828 4.090741 2.489669 15 H 3.907189 2.818791 2.258162 3.850368 2.796896 16 H 5.605203 4.090674 3.845151 5.168567 3.480169 11 12 13 14 15 11 H 0.000000 12 C 2.163244 0.000000 13 H 2.378758 1.094285 0.000000 14 C 3.398216 1.335112 2.112553 0.000000 15 H 3.846082 2.134450 3.098660 1.082466 0.000000 16 H 4.284733 2.127305 2.481241 1.079899 1.805278 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 -2.633685 0.626439 -0.172082 2 1 0 -3.338911 1.199136 0.414740 3 1 0 -2.023465 1.245843 -0.816808 4 6 0 -2.526842 -0.695100 -0.107920 5 1 0 -1.820567 -1.266554 -0.696947 6 1 0 -3.136171 -1.313885 0.538112 7 6 0 1.002473 -1.506455 0.328116 8 1 0 0.181670 -1.154559 0.936968 9 1 0 1.041998 -2.582238 0.241564 10 6 0 1.884105 -0.692861 -0.256406 11 1 0 2.701740 -1.099813 -0.859199 12 6 0 1.870958 0.772977 -0.164875 13 1 0 2.777052 1.256565 -0.542494 14 6 0 0.866217 1.503898 0.323771 15 1 0 -0.052646 1.079691 0.707794 16 1 0 0.889951 2.582429 0.372652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5394275 1.5816954 1.2204641 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 130.4077704274 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000533 0.000706 -0.001657 Ang= -0.22 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) = 0.711881059559E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0034 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 0.000046812 0.000127667 0.000273064 2 1 -0.000186875 -0.000176823 0.000072475 3 1 -0.000033399 -0.000336039 -0.000347789 4 6 -0.000015166 -0.000139527 0.000307819 5 1 0.000005289 0.000226635 -0.000100451 6 1 0.000093683 0.000324099 -0.000294267 7 6 -0.000321991 -0.000199430 0.000306441 8 1 -0.000603366 -0.000261287 0.000476881 9 1 0.000042565 0.000055088 0.000059580 10 6 0.000630364 0.000460017 -0.000820085 11 1 0.000056704 -0.000003060 -0.000106356 12 6 0.000232855 0.000080729 0.000296348 13 1 0.000074706 0.000003120 -0.000041360 14 6 -0.000180239 -0.000268607 -0.000060289 15 1 0.000079581 0.000061989 -0.000058734 16 1 0.000078474 0.000045429 0.000036722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820085 RMS 0.000260796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000983146 RMS 0.000147108 Search for a local minimum. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 27 28 29 30 DE= -1.85D-05 DEPred=-2.28D-05 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 5.3924D-01 1.0859D+00 Trust test= 8.12D-01 RLast= 3.62D-01 DXMaxT set to 5.39D-01 ITU= 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00047 0.00108 0.00367 0.00768 Eigenvalues --- 0.01044 0.01175 0.01337 0.01535 0.01772 Eigenvalues --- 0.01819 0.01926 0.02080 0.02450 0.02646 Eigenvalues --- 0.02930 0.03081 0.03792 0.04182 0.04880 Eigenvalues --- 0.05461 0.05746 0.06434 0.07598 0.09251 Eigenvalues --- 0.10641 0.10811 0.11924 0.17977 0.22679 Eigenvalues --- 0.24793 0.26103 0.26665 0.27066 0.27197 Eigenvalues --- 0.27750 0.27851 0.30072 0.44336 0.64609 Eigenvalues --- 0.83570 0.85618 Eigenvalue 1 is 4.89D-07 Eigenvector: R10 R8 R4 R9 D8 1 0.42505 0.34227 0.32200 0.21942 -0.18853 D4 D14 D13 A16 A4 1 -0.18715 0.18090 0.17870 -0.16845 0.16488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-3.61308407D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92047 1.15169 -0.69015 -0.12235 -0.25965 Iteration 1 RMS(Cart)= 0.02523507 RMS(Int)= 0.00070519 Iteration 2 RMS(Cart)= 0.00032447 RMS(Int)= 0.00066117 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00066117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04378 0.00007 0.00008 -0.00001 0.00007 2.04385 R2 2.04554 0.00000 -0.00005 -0.00003 -0.00008 2.04546 R3 2.50843 -0.00034 -0.00032 0.00051 0.00018 2.50861 R4 6.88263 0.00019 0.04931 0.02216 0.06924 6.95187 R5 5.22378 0.00005 0.01838 0.00328 0.02408 5.24786 R6 2.04609 -0.00007 -0.00004 0.00001 -0.00003 2.04606 R7 2.04539 -0.00024 -0.00026 -0.00014 0.00000 2.04539 R8 6.89284 0.00011 0.04983 0.01603 0.06551 6.95834 R9 5.55429 -0.00007 0.03610 0.01512 0.05205 5.60635 R10 6.32213 -0.00018 0.06210 0.01814 0.07958 6.40171 R11 2.04252 0.00039 -0.00108 0.00109 -0.00005 2.04247 R12 2.04087 -0.00006 -0.00006 0.00002 -0.00004 2.04083 R13 2.52183 0.00098 -0.00016 0.00021 -0.00015 2.52168 R14 2.06793 0.00010 -0.00005 0.00000 -0.00005 2.06788 R15 2.77554 -0.00011 0.00016 -0.00015 0.00003 2.77557 R16 2.06790 0.00008 -0.00007 0.00003 -0.00005 2.06785 R17 2.52300 0.00009 0.00034 -0.00073 -0.00018 2.52282 R18 2.04556 -0.00003 -0.00172 -0.00072 -0.00043 2.04514 R19 2.04071 0.00005 -0.00008 0.00014 0.00006 2.04077 A1 1.96900 0.00022 -0.00101 -0.00119 -0.00138 1.96762 A2 2.15730 -0.00015 -0.00046 0.00093 0.00058 2.15788 A3 2.00994 0.00008 0.01320 0.00607 0.01917 2.02911 A4 1.92763 0.00011 0.02054 0.01214 0.03253 1.96016 A5 2.15689 -0.00007 0.00148 0.00026 0.00080 2.15769 A6 0.92918 0.00002 -0.00879 0.00267 -0.00561 0.92357 A7 1.12563 -0.00001 -0.01539 -0.00162 -0.01689 1.10875 A8 1.72736 0.00003 -0.00465 -0.00696 -0.01184 1.71552 A9 1.64356 0.00003 -0.00528 -0.00878 -0.01376 1.62980 A10 2.15515 -0.00010 0.00115 0.00029 0.00042 2.15557 A11 2.15640 -0.00001 -0.00016 0.00153 0.00057 2.15698 A12 1.88086 0.00000 0.00148 0.00553 0.00657 1.88743 A13 1.82037 0.00002 0.00458 0.00966 0.01363 1.83400 A14 1.97163 0.00010 -0.00098 -0.00182 -0.00100 1.97064 A15 0.81821 0.00001 -0.01814 -0.01267 -0.03045 0.78777 A16 1.05847 0.00006 -0.02237 -0.01408 -0.03610 1.02236 A17 1.92431 0.00006 0.01324 0.00350 0.01613 1.94044 A18 1.82080 -0.00001 -0.00341 -0.00154 -0.00466 1.81614 A19 2.03898 0.00006 0.00819 0.00187 0.00918 2.04816 A20 1.97931 -0.00008 0.00059 0.00028 0.00046 1.97976 A21 2.15309 0.00016 -0.00127 0.00053 -0.00061 2.15248 A22 2.15078 -0.00008 0.00069 -0.00081 0.00015 2.15094 A23 2.30562 -0.00004 0.00874 0.00220 0.01034 2.31596 A24 2.10386 0.00015 0.00011 0.00005 0.00074 2.10460 A25 2.18370 -0.00022 -0.00007 0.00012 -0.00111 2.18259 A26 1.99562 0.00007 -0.00004 -0.00017 0.00037 1.99599 A27 1.99558 0.00000 -0.00006 -0.00007 0.00020 1.99578 A28 2.18452 -0.00007 0.00018 -0.00049 -0.00095 2.18357 A29 2.10307 0.00007 -0.00012 0.00055 0.00075 2.10382 A30 2.14295 0.00019 0.01175 0.00789 0.01878 2.16173 A31 1.84201 0.00001 0.00019 0.00010 -0.00058 1.84143 A32 2.15809 0.00015 0.00037 -0.00125 -0.00006 2.15803 A33 2.14933 -0.00018 -0.00004 0.00098 -0.00012 2.14920 A34 1.97577 0.00003 -0.00033 0.00028 0.00018 1.97595 D1 3.14073 -0.00006 0.00008 -0.00052 -0.00041 3.14032 D2 -0.00078 0.00005 -0.00041 0.00071 0.00030 -0.00048 D3 -2.27745 -0.00004 -0.02093 -0.01256 -0.03336 -2.31080 D4 -2.02497 0.00003 -0.02388 -0.01151 -0.03544 -2.06041 D5 -0.00188 0.00005 -0.00062 0.00012 -0.00052 -0.00240 D6 3.13980 0.00016 -0.00111 0.00136 0.00018 3.13999 D7 0.86313 0.00007 -0.02163 -0.01192 -0.03347 0.82966 D8 1.11561 0.00014 -0.02458 -0.01086 -0.03556 1.08005 D9 -0.90077 -0.00002 0.01358 0.00192 0.01541 -0.88535 D10 2.24091 0.00009 0.01309 0.00315 0.01612 2.25704 D11 -0.03576 0.00000 -0.00743 -0.01013 -0.01753 -0.05329 D12 0.21672 0.00007 -0.01038 -0.00907 -0.01962 0.19710 D13 -1.08356 0.00003 0.02171 0.00845 0.03052 -1.05304 D14 2.05812 0.00014 0.02122 0.00968 0.03123 2.08935 D15 -0.21855 0.00005 0.00070 -0.00360 -0.00243 -0.22098 D16 0.03393 0.00012 -0.00225 -0.00254 -0.00451 0.02941 D17 2.96400 -0.00001 0.00279 0.00302 0.00567 2.96967 D18 -0.72453 -0.00005 0.01721 0.01768 0.03565 -0.68888 D19 -1.56350 0.00022 -0.00830 -0.00170 -0.01110 -1.57460 D20 1.03116 0.00018 0.00612 0.01296 0.01888 1.05003 D21 0.62730 0.00010 -0.00132 0.00333 0.00161 0.62891 D22 -3.06123 0.00006 0.01311 0.01799 0.03159 -3.02964 D23 -3.01474 0.00007 0.01249 0.01955 0.03255 -2.98219 D24 -0.57613 -0.00001 0.01756 0.01852 0.03685 -0.53927 D25 -0.92773 -0.00007 0.01448 0.01706 0.03240 -0.89534 D26 1.51088 -0.00014 0.01955 0.01603 0.03670 1.54758 D27 0.86923 0.00002 0.00231 0.00942 0.01104 0.88027 D28 -2.97534 -0.00005 0.00738 0.00839 0.01534 -2.96000 D29 1.19632 -0.00021 0.00127 -0.00875 -0.00675 1.18956 D30 -1.13564 -0.00016 0.00698 0.00020 0.00701 -1.12863 D31 2.00962 -0.00014 0.00748 0.00000 0.00705 2.01667 D32 -2.29726 0.00003 -0.00601 0.00158 -0.00465 -2.30191 D33 0.84811 0.00005 -0.00598 0.00167 -0.00455 0.84356 D34 3.13556 -0.00003 -0.00132 0.00059 -0.00038 3.13518 D35 -0.00225 -0.00001 -0.00129 0.00068 -0.00028 -0.00253 D36 -0.00200 -0.00001 -0.00078 0.00037 -0.00035 -0.00235 D37 -3.13981 0.00001 -0.00075 0.00046 -0.00025 -3.14006 D38 2.94230 -0.00003 -0.01226 -0.01821 -0.03038 2.91191 D39 -0.20274 -0.00013 -0.01232 -0.02016 -0.03231 -0.23505 D40 -0.19573 -0.00001 -0.01223 -0.01812 -0.03029 -0.22602 D41 2.94243 -0.00011 -0.01229 -0.02007 -0.03222 2.91021 D42 -0.63790 0.00011 0.01825 0.01958 0.03870 -0.59920 D43 0.00103 0.00005 -0.00079 0.00445 0.00250 0.00354 D44 -3.13792 0.00007 -0.00009 0.00204 0.00214 -3.13578 D45 2.50006 0.00002 0.01819 0.01751 0.03666 2.53672 D46 3.13899 -0.00005 -0.00085 0.00239 0.00046 3.13945 D47 0.00004 -0.00003 -0.00015 -0.00002 0.00010 0.00013 Item Value Threshold Converged? Maximum Force 0.000983 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.092102 0.001800 NO RMS Displacement 0.025242 0.001200 NO Predicted change in Energy=-1.135544D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.621088 0.647075 -0.226503 2 1 0 -3.345410 1.237203 0.318357 3 1 0 -1.987149 1.248354 -0.865407 4 6 0 -2.519557 -0.672410 -0.122098 5 1 0 -1.794321 -1.261227 -0.669482 6 1 0 -3.152900 -1.272874 0.518098 7 6 0 1.033289 -1.514879 0.353407 8 1 0 0.205334 -1.154672 0.947486 9 1 0 1.061944 -2.590779 0.264365 10 6 0 1.935189 -0.709893 -0.211600 11 1 0 2.759907 -1.123784 -0.799792 12 6 0 1.935647 0.755699 -0.115091 13 1 0 2.865179 1.229304 -0.445359 14 6 0 0.915639 1.496576 0.324184 15 1 0 -0.025655 1.081732 0.660506 16 1 0 0.948758 2.574704 0.376993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081557 0.000000 3 H 1.082411 1.801748 0.000000 4 C 1.327498 2.126654 2.127276 0.000000 5 H 2.126356 3.102234 2.524593 1.082729 0.000000 6 H 2.126842 2.525360 3.103168 1.082373 1.804500 7 C 4.285419 5.171866 4.271301 3.682197 3.017619 8 H 3.551507 4.327199 3.723989 2.966752 2.573822 9 H 4.928426 5.837905 5.031133 4.081255 3.286036 10 C 4.754077 5.653031 4.432486 4.455803 3.797746 11 H 5.693831 6.640739 5.307154 5.341886 4.558165 12 C 4.559391 5.320648 4.024178 4.678503 4.276448 13 H 5.521414 6.257375 4.870512 5.719825 5.288092 14 C 3.678770 4.268940 3.146890 4.087083 3.992084 15 H 2.777046 3.340960 2.490709 3.147862 3.222810 16 H 4.101678 4.498025 3.452870 4.777244 4.830524 6 7 8 9 10 6 H 0.000000 7 C 4.196412 0.000000 8 H 3.387637 1.080828 0.000000 9 H 4.423367 1.079959 1.806334 0.000000 10 C 5.170886 1.334414 2.129251 2.127636 0.000000 11 H 6.059732 2.112826 3.095122 2.483462 1.094274 12 C 5.514468 2.487824 2.787933 3.479405 1.468766 13 H 6.588355 3.394759 3.833814 4.283503 2.163333 14 C 4.925492 3.013894 2.814632 4.090410 2.488986 15 H 3.917156 2.821004 2.266542 3.850602 2.795603 16 H 5.625600 4.090525 3.845307 5.167951 3.479664 11 12 13 14 15 11 H 0.000000 12 C 2.163487 0.000000 13 H 2.381959 1.094261 0.000000 14 C 3.395723 1.335019 2.112897 0.000000 15 H 3.841371 2.134140 3.098650 1.082240 0.000000 16 H 4.282978 2.127176 2.481740 1.079929 1.805222 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 -2.666027 0.623198 -0.180323 2 1 0 -3.386242 1.201167 0.382712 3 1 0 -2.049476 1.236481 -0.824808 4 6 0 -2.549784 -0.696105 -0.089889 5 1 0 -1.828713 -1.272732 -0.655452 6 1 0 -3.165724 -1.308579 0.555885 7 6 0 1.019025 -1.507558 0.314736 8 1 0 0.198319 -1.160961 0.926701 9 1 0 1.056583 -2.582273 0.215296 10 6 0 1.902812 -0.688596 -0.258745 11 1 0 2.720910 -1.088958 -0.865262 12 6 0 1.890694 0.775997 -0.148768 13 1 0 2.809525 1.261761 -0.491099 14 6 0 0.871501 1.502723 0.315336 15 1 0 -0.059555 1.075543 0.664470 16 1 0 0.895038 2.580606 0.377475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5590668 1.5511922 1.2013077 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 130.1655820518 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000225 -0.000091 -0.000757 Ang= -0.09 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) = 0.711728076165E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0034 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 0.000077482 0.000033882 0.000318531 2 1 -0.000210398 -0.000257716 0.000109718 3 1 0.000010719 -0.000412828 -0.000372832 4 6 -0.000016554 0.000007751 0.000249090 5 1 0.000037464 0.000276455 -0.000124418 6 1 0.000067487 0.000387494 -0.000264545 7 6 -0.000370025 -0.000239479 0.000299281 8 1 -0.000606742 -0.000308542 0.000512551 9 1 0.000042270 0.000047901 0.000081341 10 6 0.000657621 0.000458235 -0.000840366 11 1 0.000057762 0.000008007 -0.000095654 12 6 0.000278893 0.000069926 0.000202913 13 1 0.000073480 0.000005277 -0.000023591 14 6 -0.000109773 -0.000157747 -0.000044704 15 1 -0.000059199 0.000036717 -0.000070212 16 1 0.000069512 0.000044667 0.000062897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840366 RMS 0.000269737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001057624 RMS 0.000163283 Search for a local minimum. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 DE= -1.53D-05 DEPred=-1.14D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 9.0690D-01 6.4947D-01 Trust test= 1.35D+00 RLast= 2.16D-01 DXMaxT set to 6.49D-01 ITU= 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00003 0.00071 0.00310 0.00742 Eigenvalues --- 0.01037 0.01176 0.01346 0.01458 0.01696 Eigenvalues --- 0.01815 0.02001 0.02067 0.02323 0.02576 Eigenvalues --- 0.02815 0.03045 0.03760 0.04148 0.04852 Eigenvalues --- 0.05474 0.05669 0.06559 0.07492 0.09321 Eigenvalues --- 0.10642 0.10793 0.11889 0.17863 0.21108 Eigenvalues --- 0.23283 0.26060 0.26670 0.26897 0.27176 Eigenvalues --- 0.27682 0.27830 0.28392 0.44284 0.68568 Eigenvalues --- 0.74826 0.86152 Eigenvalue 1 is 3.28D-06 Eigenvector: D23 D41 D39 D40 D38 1 0.28031 -0.26882 -0.26493 -0.25133 -0.24744 D22 D25 D24 D42 D18 1 0.24127 0.23591 0.22134 0.20138 0.19744 Eigenvalue 2 is 3.35D-05 Eigenvector: R10 R8 R4 D14 D13 1 0.43627 0.33857 0.25178 0.22129 0.21897 D8 D4 A7 A4 D10 1 -0.20228 -0.20213 -0.19139 0.16901 0.16787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-6.78217605D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.84875 -2.57400 -0.86832 2.53478 -1.94121 Iteration 1 RMS(Cart)= 0.11954990 RMS(Int)= 0.01117467 Iteration 2 RMS(Cart)= 0.01223483 RMS(Int)= 0.00414877 Iteration 3 RMS(Cart)= 0.00012960 RMS(Int)= 0.00414758 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00414758 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00414758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04385 0.00006 0.00021 -0.00007 0.00013 2.04398 R2 2.04546 0.00000 -0.00032 -0.00020 -0.00052 2.04494 R3 2.50861 -0.00058 0.00010 0.00136 0.00164 2.51025 R4 6.95187 0.00022 0.13447 0.12545 0.24593 7.19780 R5 5.24786 0.00000 0.01597 0.00534 0.03745 5.28531 R6 2.04606 -0.00006 -0.00017 0.00006 -0.00011 2.04595 R7 2.04539 -0.00023 0.00098 0.00138 0.00533 2.05071 R8 6.95834 0.00010 0.11963 0.09133 0.20954 7.16788 R9 5.60635 -0.00008 0.11368 0.08099 0.19653 5.80288 R10 6.40171 -0.00018 0.15980 0.10763 0.26443 6.66614 R11 2.04247 0.00040 -0.00183 0.00654 0.00450 2.04697 R12 2.04083 -0.00005 -0.00020 0.00008 -0.00012 2.04071 R13 2.52168 0.00106 -0.00073 0.00106 -0.00130 2.52038 R14 2.06788 0.00009 -0.00024 -0.00016 -0.00040 2.06748 R15 2.77557 -0.00005 0.00051 0.00019 0.00016 2.77573 R16 2.06785 0.00007 -0.00027 -0.00016 -0.00043 2.06742 R17 2.52282 0.00018 -0.00035 -0.00259 -0.00157 2.52125 R18 2.04514 0.00006 -0.00067 0.00425 0.01853 2.06367 R19 2.04077 0.00005 -0.00004 0.00034 0.00030 2.04107 A1 1.96762 0.00028 -0.00874 -0.00126 -0.01056 1.95706 A2 2.15788 -0.00020 0.00205 0.00201 0.00813 2.16600 A3 2.02911 0.00010 0.04213 0.04207 0.08604 2.11515 A4 1.96016 0.00011 0.07691 0.07592 0.14962 2.10977 A5 2.15769 -0.00008 0.00669 -0.00075 0.00243 2.16012 A6 0.92357 0.00000 -0.00296 0.00814 0.00953 0.93309 A7 1.10875 -0.00003 -0.03169 -0.01928 -0.05039 1.05836 A8 1.71552 0.00006 -0.03373 -0.04032 -0.07846 1.63707 A9 1.62980 0.00006 -0.04027 -0.04749 -0.08265 1.54716 A10 2.15557 -0.00009 0.00490 0.00096 0.00303 2.15860 A11 2.15698 -0.00006 0.00397 0.00408 0.00474 2.16172 A12 1.88743 0.00003 0.02512 0.03221 0.05205 1.93948 A13 1.83400 0.00005 0.04501 0.05578 0.09596 1.92997 A14 1.97064 0.00015 -0.00886 -0.00505 -0.00778 1.96286 A15 0.78777 -0.00001 -0.08255 -0.07882 -0.15826 0.62951 A16 1.02236 0.00004 -0.09311 -0.08751 -0.17868 0.84368 A17 1.94044 0.00007 0.03180 0.02406 0.05108 1.99152 A18 1.81614 -0.00001 -0.01424 -0.00660 -0.01921 1.79693 A19 2.04816 0.00004 0.01413 0.00998 0.01775 2.06590 A20 1.97976 -0.00008 0.00475 0.00191 0.00738 1.98715 A21 2.15248 0.00014 -0.00787 0.00132 -0.01113 2.14135 A22 2.15094 -0.00007 0.00312 -0.00323 0.00376 2.15469 A23 2.31596 -0.00005 0.01188 0.01548 0.02307 2.33903 A24 2.10460 0.00015 0.00106 0.00077 0.00689 2.11149 A25 2.18259 -0.00021 -0.00075 0.00037 -0.01049 2.17210 A26 1.99599 0.00006 -0.00031 -0.00115 0.00359 1.99959 A27 1.99578 0.00002 -0.00076 -0.00036 0.00184 1.99762 A28 2.18357 -0.00009 -0.00008 -0.00231 -0.00838 2.17519 A29 2.10382 0.00007 0.00082 0.00263 0.00645 2.11027 A30 2.16173 0.00016 0.04381 0.04346 0.07962 2.24135 A31 1.84143 0.00003 0.00381 0.00164 -0.00129 1.84014 A32 2.15803 0.00015 -0.00168 -0.00428 -0.00143 2.15660 A33 2.14920 -0.00016 0.00219 0.00506 0.00122 2.15043 A34 1.97595 0.00001 -0.00051 -0.00077 0.00021 1.97615 D1 3.14032 -0.00006 0.00108 -0.00196 -0.00076 3.13956 D2 -0.00048 0.00004 -0.00009 0.00298 0.00261 0.00213 D3 -2.31080 -0.00005 -0.08441 -0.07825 -0.16290 -2.47370 D4 -2.06041 0.00002 -0.08339 -0.07320 -0.15971 -2.22013 D5 -0.00240 0.00005 -0.00177 -0.00020 -0.00182 -0.00423 D6 3.13999 0.00016 -0.00295 0.00474 0.00154 3.14153 D7 0.82966 0.00007 -0.08727 -0.07648 -0.16397 0.66570 D8 1.08005 0.00014 -0.08625 -0.07144 -0.16078 0.91927 D9 -0.88535 -0.00002 0.02908 0.01922 0.04907 -0.83628 D10 2.25704 0.00009 0.02790 0.02416 0.05244 2.30947 D11 -0.05329 0.00000 -0.05642 -0.05707 -0.11307 -0.16636 D12 0.19710 0.00007 -0.05540 -0.05202 -0.10989 0.08722 D13 -1.05304 0.00003 0.06864 0.05828 0.12875 -0.92430 D14 2.08935 0.00013 0.06746 0.06322 0.13211 2.22146 D15 -0.22098 0.00004 -0.01686 -0.01801 -0.03340 -0.25437 D16 0.02941 0.00012 -0.01584 -0.01296 -0.03021 -0.00080 D17 2.96967 -0.00005 0.01810 0.01220 0.02523 2.99490 D18 -0.68888 -0.00007 0.10464 0.10162 0.20649 -0.48239 D19 -1.57460 0.00025 -0.02495 -0.01515 -0.04318 -1.61778 D20 1.05003 0.00023 0.06159 0.07427 0.13808 1.18811 D21 0.62891 0.00010 0.01396 0.01432 0.02394 0.65285 D22 -3.02964 0.00007 0.10050 0.10373 0.20520 -2.82444 D23 -2.98219 0.00006 0.10608 0.11108 0.22016 -2.76203 D24 -0.53927 -0.00001 0.10975 0.10896 0.22236 -0.31691 D25 -0.89534 -0.00010 0.10540 0.09639 0.20397 -0.69137 D26 1.54758 -0.00017 0.10908 0.09427 0.20617 1.75375 D27 0.88027 0.00004 0.04659 0.05179 0.09600 0.97627 D28 -2.96000 -0.00003 0.05026 0.04967 0.09820 -2.86180 D29 1.18956 -0.00024 -0.03359 -0.04881 -0.08128 1.10829 D30 -1.12863 -0.00018 0.01532 0.00060 0.01315 -1.11548 D31 2.01667 -0.00017 0.01590 -0.00008 0.01086 2.02753 D32 -2.30191 0.00003 -0.00185 0.00308 0.00216 -2.29975 D33 0.84356 0.00005 -0.00235 0.00491 0.00255 0.84611 D34 3.13518 -0.00004 -0.00391 0.00154 -0.00036 3.13482 D35 -0.00253 -0.00002 -0.00442 0.00337 0.00004 -0.00249 D36 -0.00235 -0.00002 -0.00328 0.00078 -0.00287 -0.00522 D37 -3.14006 0.00000 -0.00378 0.00261 -0.00247 3.14065 D38 2.91191 -0.00004 -0.09899 -0.10607 -0.20357 2.70834 D39 -0.23505 -0.00011 -0.10358 -0.11283 -0.21341 -0.44845 D40 -0.22602 -0.00002 -0.09947 -0.10434 -0.20320 -0.42922 D41 2.91021 -0.00010 -0.10406 -0.11111 -0.21304 2.69717 D42 -0.59920 0.00012 0.11108 0.11517 0.22974 -0.36946 D43 0.00354 0.00002 0.00973 0.01494 0.01867 0.02220 D44 -3.13578 0.00006 0.00589 0.00838 0.01403 -3.12175 D45 2.53672 0.00003 0.10622 0.10801 0.21928 2.75600 D46 3.13945 -0.00006 0.00487 0.00777 0.00821 -3.13552 D47 0.00013 -0.00002 0.00103 0.00122 0.00358 0.00371 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.551064 0.001800 NO RMS Displacement 0.127560 0.001200 NO Predicted change in Energy=-9.177327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735094 0.651518 -0.272485 2 1 0 -3.517944 1.269815 0.145571 3 1 0 -2.091360 1.206362 -0.942392 4 6 0 -2.577338 -0.638253 0.003493 5 1 0 -1.792068 -1.251267 -0.420465 6 1 0 -3.221915 -1.196080 0.675049 7 6 0 1.097208 -1.537506 0.280114 8 1 0 0.296613 -1.200701 0.927383 9 1 0 1.099372 -2.603356 0.106522 10 6 0 1.994936 -0.704669 -0.248363 11 1 0 2.796295 -1.076257 -0.893903 12 6 0 2.011985 0.747468 -0.028057 13 1 0 2.993957 1.213129 -0.153748 14 6 0 0.940956 1.479769 0.282894 15 1 0 -0.057268 1.059959 0.423853 16 1 0 0.976471 2.550197 0.422599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081627 0.000000 3 H 1.082137 1.795226 0.000000 4 C 1.328368 2.132053 2.129197 0.000000 5 H 2.128800 3.107234 2.530203 1.082671 0.000000 6 H 2.132706 2.539413 3.109020 1.085191 1.802127 7 C 4.447890 5.403589 4.380673 3.793080 2.986747 8 H 3.749886 4.611456 3.872006 3.070752 2.486331 9 H 5.043905 6.026822 5.078872 4.170184 3.235163 10 C 4.920672 5.869039 4.564157 4.579687 3.830116 11 H 5.828176 6.815730 5.394615 5.465629 4.616042 12 C 4.754336 5.557257 4.228951 4.794070 4.315060 13 H 5.757736 6.519023 5.146110 5.872961 5.389844 14 C 3.808909 4.465952 3.281923 4.116124 3.927174 15 H 2.796867 3.478183 2.454708 3.067797 3.010677 16 H 4.226563 4.681441 3.616722 4.792851 4.777729 6 7 8 9 10 6 H 0.000000 7 C 4.350560 0.000000 8 H 3.527568 1.083211 0.000000 9 H 4.580084 1.079896 1.812643 0.000000 10 C 5.320688 1.333725 2.124318 2.129082 0.000000 11 H 6.220517 2.116120 3.095316 2.492474 1.094064 12 C 5.627206 2.480502 2.765995 3.475484 1.468852 13 H 6.717757 3.369256 3.777708 4.268811 2.164472 14 C 4.964217 3.021320 2.831159 4.090002 2.482917 15 H 3.894587 2.846103 2.342938 3.854658 2.788786 16 H 5.632474 4.091967 3.845289 5.164699 3.475861 11 12 13 14 15 11 H 0.000000 12 C 2.165826 0.000000 13 H 2.414164 1.094033 0.000000 14 C 3.370520 1.334189 2.115790 0.000000 15 H 3.800358 2.140953 3.109189 1.092045 0.000000 16 H 4.265689 2.127254 2.488007 1.080089 1.813677 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 -2.793694 0.589617 -0.240702 2 1 0 -3.585366 1.185852 0.192515 3 1 0 -2.171591 1.165050 -0.913670 4 6 0 -2.602472 -0.698415 0.021915 5 1 0 -1.808579 -1.289263 -0.417187 6 1 0 -3.225328 -1.276864 0.696515 7 6 0 1.095222 -1.513804 0.244763 8 1 0 0.295270 -1.201340 0.904906 9 1 0 1.119998 -2.577795 0.061773 10 6 0 1.966551 -0.655728 -0.287510 11 1 0 2.768099 -1.002961 -0.946240 12 6 0 1.952580 0.794481 -0.054648 13 1 0 2.921774 1.284035 -0.188467 14 6 0 0.868820 1.498858 0.276073 15 1 0 -0.117494 1.054631 0.425764 16 1 0 0.881174 2.568595 0.424749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6394007 1.4545798 1.1425041 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 129.4041124193 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.001321 -0.000687 -0.006116 Ang= -0.72 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) = 0.711491798841E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0034 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 0.000385174 -0.001010585 0.000616724 2 1 -0.000427560 -0.001047645 0.000526052 3 1 0.000402448 -0.000788993 -0.000523305 4 6 -0.001127994 0.000581342 0.000627438 5 1 0.000161717 0.000646804 -0.000349127 6 1 0.000637665 0.001686234 -0.001035246 7 6 -0.001491232 0.000067329 0.000771322 8 1 0.000075138 -0.001434243 0.000163367 9 1 0.000015823 0.000282689 0.000351484 10 6 0.000949886 0.000087872 -0.000971842 11 1 0.000056865 0.000143756 0.000039318 12 6 0.000219869 0.000349867 -0.000287643 13 1 -0.000013138 0.000028314 -0.000074809 14 6 -0.004025151 -0.001212657 0.001078990 15 1 0.004307378 0.001897872 -0.001115416 16 1 -0.000126888 -0.000277955 0.000182695 ------------------------------------------------------------------- Cartesian Forces: Max 0.004307378 RMS 0.001124322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003369168 RMS 0.000583075 Search for a local minimum. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 DE= -2.36D-05 DEPred=-9.18D-05 R= 2.57D-01 Trust test= 2.57D-01 RLast= 1.05D+00 DXMaxT set to 6.49D-01 ITU= 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00022 0.00063 0.00341 0.00712 Eigenvalues --- 0.01036 0.01159 0.01208 0.01351 0.01640 Eigenvalues --- 0.01797 0.01971 0.02038 0.02219 0.02554 Eigenvalues --- 0.02621 0.02816 0.03486 0.03987 0.04698 Eigenvalues --- 0.05092 0.05408 0.06362 0.07456 0.09005 Eigenvalues --- 0.10636 0.10778 0.11834 0.15733 0.21920 Eigenvalues --- 0.24509 0.26057 0.26727 0.26968 0.27490 Eigenvalues --- 0.27744 0.28003 0.28805 0.44346 0.67058 Eigenvalues --- 0.73508 0.87169 Eigenvalue 1 is 1.90D-06 Eigenvector: R10 R8 R4 D14 D13 1 -0.42778 -0.33883 -0.25363 -0.21666 -0.21365 D4 D8 A4 A7 R9 1 0.20286 0.20263 -0.17256 0.17082 -0.16886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-6.06668769D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54112 -0.28084 -0.10653 1.17196 -0.32571 Iteration 1 RMS(Cart)= 0.10485373 RMS(Int)= 0.01656647 Iteration 2 RMS(Cart)= 0.01515883 RMS(Int)= 0.00289330 Iteration 3 RMS(Cart)= 0.00008878 RMS(Int)= 0.00289167 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00289167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04398 -0.00009 -0.00013 -0.00032 -0.00045 2.04353 R2 2.04494 0.00016 0.00027 -0.00001 0.00026 2.04520 R3 2.51025 -0.00273 -0.00144 0.00215 0.00069 2.51095 R4 7.19780 -0.00094 -0.19700 -0.01325 -0.20453 6.99327 R5 5.28531 0.00142 0.01357 0.01701 0.02309 5.30840 R6 2.04595 -0.00011 -0.00007 0.00007 0.00000 2.04595 R7 2.05071 -0.00147 -0.00418 0.00240 -0.00369 2.04702 R8 7.16788 -0.00025 -0.17668 -0.07572 -0.25278 6.91510 R9 5.80288 0.00010 -0.13329 0.01135 -0.12020 5.68268 R10 6.66614 -0.00034 -0.23920 -0.10845 -0.34657 6.31957 R11 2.04697 -0.00061 -0.00183 0.00823 0.00689 2.05386 R12 2.04071 -0.00034 0.00024 -0.00013 0.00012 2.04082 R13 2.52038 0.00147 0.00157 0.00301 0.00556 2.52594 R14 2.06748 -0.00003 0.00039 -0.00029 0.00010 2.06758 R15 2.77573 0.00051 -0.00024 0.00074 0.00090 2.77663 R16 2.06742 0.00001 0.00035 -0.00016 0.00019 2.06761 R17 2.52125 0.00042 0.00203 -0.00655 -0.00543 2.51582 R18 2.06367 -0.00337 -0.00985 -0.00860 -0.02469 2.03897 R19 2.04107 -0.00026 -0.00003 0.00043 0.00041 2.04148 A1 1.95706 0.00074 0.00892 -0.01249 0.00094 1.95800 A2 2.16600 -0.00078 -0.00550 0.00548 -0.00547 2.16054 A3 2.11515 0.00014 -0.08685 -0.03388 -0.12308 1.99207 A4 2.10977 0.00016 -0.14543 -0.03813 -0.18261 1.92717 A5 2.16012 0.00005 -0.00342 0.00701 0.00452 2.16465 A6 0.93309 -0.00003 0.02151 0.06821 0.08608 1.01917 A7 1.05836 -0.00056 0.07217 0.07638 0.14868 1.20704 A8 1.63707 0.00038 0.05846 -0.02430 0.03804 1.67511 A9 1.54716 0.00071 0.06528 -0.03071 0.03045 1.57761 A10 2.15860 -0.00007 -0.00266 0.00740 0.00375 2.16235 A11 2.16172 -0.00039 -0.00316 0.01468 0.01254 2.17426 A12 1.93948 0.00013 -0.04012 0.02650 -0.00853 1.93095 A13 1.92997 0.00019 -0.07389 0.04247 -0.02694 1.90302 A14 1.96286 0.00046 0.00582 -0.02207 -0.01629 1.94657 A15 0.62951 -0.00001 0.14841 0.00976 0.15546 0.78497 A16 0.84368 -0.00008 0.16804 0.01884 0.18503 1.02871 A17 1.99152 0.00025 -0.06344 -0.04737 -0.10703 1.88448 A18 1.79693 0.00002 0.01804 -0.00084 0.01574 1.81267 A19 2.06590 -0.00011 -0.03092 -0.03429 -0.06189 2.00401 A20 1.98715 -0.00015 -0.00617 0.00734 -0.00054 1.98661 A21 2.14135 0.00007 0.00898 -0.00283 0.01175 2.15309 A22 2.15469 0.00008 -0.00281 -0.00450 -0.01121 2.14348 A23 2.33903 0.00008 -0.03615 -0.04153 -0.07495 2.26408 A24 2.11149 0.00034 -0.00448 -0.00334 -0.01185 2.09964 A25 2.17210 -0.00037 0.00601 0.00951 0.02357 2.19567 A26 1.99959 0.00003 -0.00153 -0.00616 -0.01172 1.98787 A27 1.99762 0.00006 -0.00109 -0.00211 -0.00606 1.99156 A28 2.17519 -0.00009 0.00515 0.00083 0.01173 2.18693 A29 2.11027 0.00003 -0.00401 0.00121 -0.00566 2.10461 A30 2.24135 0.00003 -0.08160 -0.02127 -0.09833 2.14302 A31 1.84014 0.00003 0.00061 0.00257 0.00956 1.84970 A32 2.15660 0.00020 0.00227 -0.01608 -0.01619 2.14041 A33 2.15043 0.00000 -0.00204 0.01963 0.02165 2.17207 A34 1.97615 -0.00020 -0.00023 -0.00361 -0.00589 1.97027 D1 3.13956 -0.00016 -0.00127 0.00375 0.00190 3.14147 D2 0.00213 0.00002 -0.00141 0.00272 0.00086 0.00299 D3 -2.47370 -0.00008 0.15505 0.02956 0.18507 -2.28863 D4 -2.22013 -0.00015 0.15660 0.04958 0.20946 -2.01066 D5 -0.00423 0.00010 0.00221 0.00180 0.00372 -0.00051 D6 3.14153 0.00028 0.00207 0.00077 0.00268 -3.13898 D7 0.66570 0.00018 0.15853 0.02761 0.18688 0.85258 D8 0.91927 0.00011 0.16008 0.04763 0.21128 1.13055 D9 -0.83628 -0.00015 -0.06998 -0.06343 -0.13446 -0.97075 D10 2.30947 0.00003 -0.07012 -0.06446 -0.13551 2.17397 D11 -0.16636 -0.00007 0.08634 -0.03762 0.04870 -0.11766 D12 0.08722 -0.00014 0.08789 -0.01760 0.07309 0.16031 D13 -0.92430 0.00025 -0.13773 -0.06874 -0.20838 -1.13268 D14 2.22146 0.00043 -0.13788 -0.06977 -0.20942 2.01204 D15 -0.25437 0.00033 0.01859 -0.04293 -0.02522 -0.27959 D16 -0.00080 0.00026 0.02014 -0.02291 -0.00082 -0.00162 D17 2.99490 -0.00053 -0.02048 0.01084 -0.00329 2.99161 D18 -0.48239 -0.00035 -0.17505 0.01888 -0.15321 -0.63560 D19 -1.61778 0.00036 0.05545 0.05354 0.10869 -1.50909 D20 1.18811 0.00054 -0.09912 0.06158 -0.04124 1.14687 D21 0.65285 0.00010 -0.00414 0.04858 0.04758 0.70043 D22 -2.82444 0.00027 -0.15870 0.05663 -0.10235 -2.92679 D23 -2.76203 -0.00002 -0.16736 0.07908 -0.09074 -2.85277 D24 -0.31691 0.00001 -0.18241 0.03688 -0.14813 -0.46504 D25 -0.69137 -0.00031 -0.15907 0.05298 -0.10566 -0.79703 D26 1.75375 -0.00028 -0.17412 0.01077 -0.16304 1.59071 D27 0.97627 0.00015 -0.06115 0.08121 0.02053 0.99680 D28 -2.86180 0.00017 -0.07620 0.03901 -0.03686 -2.89865 D29 1.10829 -0.00059 0.04056 -0.09331 -0.05076 1.05752 D30 -1.11548 -0.00053 -0.03024 -0.04040 -0.06792 -1.18340 D31 2.02753 -0.00058 -0.02953 -0.04369 -0.06954 1.95799 D32 -2.29975 -0.00007 0.01681 0.05112 0.06680 -2.23296 D33 0.84611 -0.00007 0.01790 0.04756 0.06504 0.91115 D34 3.13482 -0.00003 0.00309 0.00078 0.00370 3.13852 D35 -0.00249 -0.00003 0.00418 -0.00278 0.00194 -0.00056 D36 -0.00522 -0.00009 0.00388 -0.00284 0.00192 -0.00330 D37 3.14065 -0.00009 0.00497 -0.00640 0.00016 3.14081 D38 2.70834 -0.00008 0.15908 -0.05463 0.10398 2.81232 D39 -0.44845 -0.00004 0.16639 -0.06037 0.10471 -0.34375 D40 -0.42922 -0.00008 0.16012 -0.05799 0.10232 -0.32690 D41 2.69717 -0.00003 0.16743 -0.06373 0.10305 2.80022 D42 -0.36946 0.00022 -0.19663 0.00883 -0.19084 -0.56030 D43 0.02220 -0.00065 -0.01435 0.03716 0.02687 0.04907 D44 -3.12175 0.00001 -0.01043 0.00436 -0.00476 -3.12650 D45 2.75600 0.00026 -0.18887 0.00272 -0.19006 2.56595 D46 -3.13552 -0.00060 -0.00659 0.03104 0.02765 -3.10787 D47 0.00371 0.00005 -0.00268 -0.00176 -0.00397 -0.00026 Item Value Threshold Converged? Maximum Force 0.003369 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.465899 0.001800 NO RMS Displacement 0.111731 0.001200 NO Predicted change in Energy=-7.204664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.626601 0.647302 -0.289817 2 1 0 -3.334782 1.266257 0.243825 3 1 0 -2.043633 1.215316 -1.003139 4 6 0 -2.489880 -0.659253 -0.090420 5 1 0 -1.781556 -1.280532 -0.623771 6 1 0 -3.069855 -1.236834 0.619110 7 6 0 1.035316 -1.533856 0.355278 8 1 0 0.249125 -1.199515 1.027121 9 1 0 1.057168 -2.603419 0.207415 10 6 0 1.898801 -0.702973 -0.236932 11 1 0 2.673550 -1.094686 -0.902826 12 6 0 1.928446 0.758066 -0.083930 13 1 0 2.877642 1.218607 -0.373857 14 6 0 0.915933 1.507141 0.347476 15 1 0 -0.023382 1.085712 0.670396 16 1 0 0.948512 2.582797 0.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081388 0.000000 3 H 1.082276 1.795712 0.000000 4 C 1.328735 2.129124 2.132183 0.000000 5 H 2.131237 3.106666 2.538083 1.082670 0.000000 6 H 2.138361 2.544895 3.114139 1.083237 1.790636 7 C 4.310827 5.191417 4.345477 3.659315 2.992905 8 H 3.662630 4.420178 3.900013 3.007146 2.618335 9 H 4.938075 5.853627 5.065881 4.055864 3.240256 10 C 4.722849 5.612432 4.450808 4.391343 3.745430 11 H 5.612656 6.556594 5.253379 5.245056 4.467705 12 C 4.561042 5.297853 4.102612 4.640090 4.267485 13 H 5.534450 6.243237 4.961346 5.693591 5.293041 14 C 3.700678 4.258797 3.266245 4.060121 3.998862 15 H 2.809085 3.343640 2.626581 3.115663 3.219497 16 H 4.130778 4.485445 3.593293 4.755738 4.849200 6 7 8 9 10 6 H 0.000000 7 C 4.124349 0.000000 8 H 3.344173 1.086854 0.000000 9 H 4.366848 1.079957 1.815433 0.000000 10 C 5.070045 1.336669 2.136776 2.125438 0.000000 11 H 5.943332 2.111754 3.100567 2.474187 1.094116 12 C 5.427420 2.498697 2.808322 3.484765 1.469328 13 H 6.510598 3.391438 3.836555 4.273159 2.160867 14 C 4.846616 3.043349 2.869240 4.115370 2.488406 15 H 3.831167 2.842935 2.328901 3.871903 2.778026 16 H 5.546906 4.118484 3.890660 5.192662 3.487186 11 12 13 14 15 11 H 0.000000 12 C 2.158347 0.000000 13 H 2.381760 1.094134 0.000000 14 C 3.379641 1.331317 2.109946 0.000000 15 H 3.808229 2.118016 3.086109 1.078978 0.000000 16 H 4.278850 2.136974 2.499680 1.080305 1.799429 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 -2.674496 0.612784 -0.226711 2 1 0 -3.377616 1.217785 0.329162 3 1 0 -2.116615 1.194392 -0.949083 4 6 0 -2.515691 -0.693404 -0.041797 5 1 0 -1.812391 -1.300730 -0.597403 6 1 0 -3.070546 -1.284506 0.676630 7 6 0 1.030565 -1.524189 0.310975 8 1 0 0.256592 -1.205945 1.004472 9 1 0 1.062963 -2.592118 0.153539 10 6 0 1.868322 -0.676967 -0.294881 11 1 0 2.631762 -1.052778 -0.982642 12 6 0 1.882346 0.783038 -0.130227 13 1 0 2.818034 1.258644 -0.439123 14 6 0 0.870804 1.514892 0.331918 15 1 0 -0.054722 1.078257 0.673890 16 1 0 0.891441 2.590078 0.434902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4818560 1.5655267 1.2104253 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 130.1252982463 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001097 -0.001064 0.004596 Ang= 0.55 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) = 0.713340928332E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0034 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 -0.000162690 -0.002133331 0.001093081 2 1 -0.000482004 -0.000677214 0.000494148 3 1 0.000518311 -0.001233776 -0.000340676 4 6 0.000078113 0.000487480 -0.000221563 5 1 0.000645285 0.001235167 -0.000897711 6 1 -0.000475002 0.002377049 -0.000102279 7 6 -0.000316809 0.003856737 0.000297937 8 1 0.002073759 -0.001310470 -0.001489579 9 1 -0.000386358 0.000158679 0.000596914 10 6 -0.001297555 -0.001518423 0.000589530 11 1 0.000362887 -0.000268523 -0.000250365 12 6 0.003960026 -0.001337835 -0.001753508 13 1 0.000355142 0.000139730 -0.000575022 14 6 -0.002691632 0.000833439 0.004043650 15 1 -0.003375721 -0.000028481 -0.000584086 16 1 0.001194249 -0.000580227 -0.000900469 ------------------------------------------------------------------- Cartesian Forces: Max 0.004043650 RMS 0.001483242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004149271 RMS 0.000879087 Search for a local minimum. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 DE= 1.85D-04 DEPred=-7.20D-05 R=-2.57D+00 Trust test=-2.57D+00 RLast= 9.81D-01 DXMaxT set to 3.25D-01 ITU= -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00061 0.00087 0.00364 0.00752 Eigenvalues --- 0.01047 0.01175 0.01335 0.01524 0.01772 Eigenvalues --- 0.01830 0.02029 0.02048 0.02231 0.02568 Eigenvalues --- 0.02748 0.03127 0.03756 0.04205 0.04863 Eigenvalues --- 0.05465 0.05727 0.06527 0.07258 0.10616 Eigenvalues --- 0.10777 0.11075 0.11790 0.17768 0.21562 Eigenvalues --- 0.23864 0.26076 0.26819 0.27056 0.27424 Eigenvalues --- 0.27774 0.27790 0.29520 0.44517 0.68732 Eigenvalues --- 0.78819 0.89135 Eigenvalue 1 is 1.27D-05 Eigenvector: R10 R4 R8 R9 R5 1 -0.37855 -0.36529 -0.32939 -0.27589 -0.19220 D24 D42 D26 A16 D23 1 -0.16166 -0.15554 -0.15482 0.15190 -0.14941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.20417326D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.15690 0.39237 -0.96832 -0.33223 1.75129 Iteration 1 RMS(Cart)= 0.05379993 RMS(Int)= 0.00377853 Iteration 2 RMS(Cart)= 0.00203802 RMS(Int)= 0.00344855 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00344855 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00344855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04353 0.00017 0.00014 0.00003 0.00018 2.04370 R2 2.04520 -0.00014 0.00014 0.00008 0.00022 2.04542 R3 2.51095 -0.00415 -0.00240 0.00001 -0.00243 2.50852 R4 6.99327 0.00075 -0.13161 0.05271 -0.06849 6.92478 R5 5.30840 -0.00166 0.01598 0.00284 0.00686 5.31526 R6 2.04595 0.00016 -0.00015 0.00017 0.00003 2.04598 R7 2.04702 -0.00151 -0.00290 -0.00033 -0.00555 2.04148 R8 6.91510 -0.00018 -0.06694 0.04067 -0.02565 6.88945 R9 5.68268 0.00030 -0.09470 0.03182 -0.06397 5.61871 R10 6.31957 0.00063 -0.09442 0.05822 -0.03365 6.28593 R11 2.05386 -0.00188 -0.00698 -0.00090 -0.00746 2.04640 R12 2.04082 -0.00025 0.00038 -0.00030 0.00008 2.04090 R13 2.52594 -0.00219 -0.00203 -0.00059 -0.00154 2.52440 R14 2.06758 0.00051 0.00055 -0.00030 0.00025 2.06783 R15 2.77663 -0.00087 -0.00134 0.00057 -0.00057 2.77605 R16 2.06761 0.00052 0.00037 -0.00020 0.00018 2.06779 R17 2.51582 0.00392 0.00758 -0.00025 0.00631 2.52213 R18 2.03897 0.00134 0.01018 -0.00814 -0.00753 2.03145 R19 2.04148 -0.00062 -0.00018 -0.00019 -0.00038 2.04110 A1 1.95800 0.00087 0.01329 -0.00042 0.01386 1.97187 A2 2.16054 -0.00005 -0.00237 -0.00089 -0.00710 2.15344 A3 1.99207 0.00031 -0.03549 0.02210 -0.01469 1.97738 A4 1.92717 -0.00007 -0.07678 0.03762 -0.03786 1.88931 A5 2.16465 -0.00082 -0.01092 0.00131 -0.00677 2.15788 A6 1.01917 0.00029 -0.02218 -0.00336 -0.02976 0.98941 A7 1.20704 0.00009 0.00177 -0.01772 -0.01594 1.19110 A8 1.67511 -0.00064 0.05100 -0.01718 0.03777 1.71289 A9 1.57761 -0.00019 0.06975 -0.01865 0.04748 1.62509 A10 2.16235 0.00026 -0.00821 -0.00024 -0.00659 2.15576 A11 2.17426 -0.00146 -0.01483 -0.00095 -0.01311 2.16115 A12 1.93095 0.00071 -0.05030 0.01099 -0.03432 1.89663 A13 1.90302 0.00059 -0.08370 0.02266 -0.05675 1.84627 A14 1.94657 0.00120 0.02304 0.00120 0.01970 1.96626 A15 0.78497 -0.00031 0.10160 -0.04066 0.05802 0.84299 A16 1.02871 -0.00054 0.10824 -0.04640 0.06016 1.08888 A17 1.88448 0.00046 -0.01864 0.01796 0.00335 1.88783 A18 1.81267 -0.00069 0.01586 -0.00557 0.00901 1.82168 A19 2.00401 0.00120 -0.00420 0.00912 0.00920 2.01321 A20 1.98661 -0.00049 -0.00938 -0.00089 -0.01047 1.97614 A21 2.15309 0.00084 0.00447 0.00001 0.00791 2.16100 A22 2.14348 -0.00035 0.00492 0.00088 0.00255 2.14604 A23 2.26408 0.00051 -0.00086 0.01087 0.01320 2.27727 A24 2.09964 0.00024 0.00434 0.00213 0.00200 2.10164 A25 2.19567 -0.00066 -0.01304 -0.00212 -0.00621 2.18946 A26 1.98787 0.00042 0.00868 -0.00001 0.00420 1.99207 A27 1.99156 0.00043 0.00408 0.00076 0.00167 1.99322 A28 2.18693 -0.00113 -0.00413 -0.00200 0.00027 2.18720 A29 2.10461 0.00071 0.00009 0.00121 -0.00187 2.10274 A30 2.14302 0.00024 -0.04806 0.01975 -0.02360 2.11942 A31 1.84970 0.00108 -0.00809 0.00049 -0.00095 1.84875 A32 2.14041 0.00153 0.01771 -0.00168 0.01250 2.15291 A33 2.17207 -0.00147 -0.02219 0.00082 -0.01559 2.15648 A34 1.97027 -0.00004 0.00483 0.00086 0.00350 1.97377 D1 3.14147 -0.00002 -0.00450 0.00177 -0.00311 3.13835 D2 0.00299 0.00000 -0.00178 0.00105 -0.00105 0.00194 D3 -2.28863 -0.00002 0.08890 -0.04113 0.04783 -2.24080 D4 -2.01066 -0.00032 0.07378 -0.04108 0.03546 -1.97520 D5 -0.00051 -0.00003 0.00108 -0.00183 -0.00085 -0.00136 D6 -3.13898 -0.00001 0.00380 -0.00256 0.00121 -3.13777 D7 0.85258 -0.00003 0.09448 -0.04473 0.05009 0.90267 D8 1.13055 -0.00033 0.07937 -0.04468 0.03772 1.16827 D9 -0.97075 -0.00019 -0.00885 0.01565 0.00651 -0.96423 D10 2.17397 -0.00017 -0.00613 0.01492 0.00858 2.18254 D11 -0.11766 -0.00020 0.08455 -0.02725 0.05746 -0.06020 D12 0.16031 -0.00049 0.06943 -0.02720 0.04509 0.20540 D13 -1.13268 -0.00026 -0.04924 0.03450 -0.01738 -1.15006 D14 2.01204 -0.00024 -0.04652 0.03377 -0.01532 1.99672 D15 -0.27959 -0.00026 0.04416 -0.00840 0.03357 -0.24602 D16 -0.00162 -0.00055 0.02905 -0.00835 0.02120 0.01958 D17 2.99161 -0.00011 -0.02908 0.00648 -0.01746 2.97416 D18 -0.63560 -0.00080 -0.13529 0.04543 -0.09023 -0.72583 D19 -1.50909 0.00088 0.00227 -0.00691 -0.00151 -1.51061 D20 1.14687 0.00019 -0.10394 0.03204 -0.07429 1.07259 D21 0.70043 0.00022 -0.03857 0.00761 -0.02694 0.67349 D22 -2.92679 -0.00047 -0.14478 0.04656 -0.09971 -3.02650 D23 -2.85277 -0.00056 -0.16505 0.04982 -0.11847 -2.97124 D24 -0.46504 -0.00067 -0.14736 0.05360 -0.09807 -0.56311 D25 -0.79703 -0.00081 -0.14481 0.04336 -0.10325 -0.90027 D26 1.59071 -0.00092 -0.12712 0.04714 -0.08284 1.50787 D27 0.99680 0.00042 -0.09867 0.02365 -0.07287 0.92393 D28 -2.89865 0.00031 -0.08098 0.02743 -0.05247 -2.95112 D29 1.05752 -0.00049 0.08773 -0.02320 0.06379 1.12131 D30 -1.18340 0.00036 -0.00002 0.00256 0.00497 -1.17843 D31 1.95799 0.00060 0.00135 0.00417 0.00912 1.96711 D32 -2.23296 0.00027 -0.02001 -0.00485 -0.02486 -2.25782 D33 0.91115 0.00046 -0.01624 -0.00590 -0.02174 0.88941 D34 3.13852 -0.00007 0.00395 -0.00392 -0.00082 3.13770 D35 -0.00056 0.00011 0.00771 -0.00497 0.00230 0.00174 D36 -0.00330 0.00019 0.00546 -0.00216 0.00372 0.00042 D37 3.14081 0.00037 0.00923 -0.00321 0.00684 -3.13553 D38 2.81232 0.00007 0.14420 -0.03921 0.10473 2.91705 D39 -0.34375 0.00008 0.15356 -0.04131 0.11127 -0.23247 D40 -0.32690 0.00025 0.14777 -0.04020 0.10768 -0.21922 D41 2.80022 0.00026 0.15712 -0.04230 0.11422 2.91444 D42 -0.56030 0.00014 -0.13525 0.04803 -0.09203 -0.65233 D43 0.04907 -0.00076 -0.04229 0.00087 -0.03489 0.01418 D44 -3.12650 0.00013 -0.01037 0.00044 -0.00961 -3.13611 D45 2.56595 0.00014 -0.12534 0.04580 -0.08508 2.48087 D46 -3.10787 -0.00075 -0.03238 -0.00137 -0.02794 -3.13581 D47 -0.00026 0.00014 -0.00047 -0.00179 -0.00265 -0.00291 Item Value Threshold Converged? Maximum Force 0.004149 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.230149 0.001800 NO RMS Displacement 0.054127 0.001200 NO Predicted change in Energy=-6.618331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.595758 0.644771 -0.255022 2 1 0 -3.289510 1.237229 0.325758 3 1 0 -2.001327 1.238471 -0.937475 4 6 0 -2.488206 -0.673472 -0.141913 5 1 0 -1.796538 -1.269009 -0.724265 6 1 0 -3.082232 -1.269355 0.535663 7 6 0 1.019960 -1.517681 0.379142 8 1 0 0.209099 -1.169247 1.006669 9 1 0 1.053797 -2.593040 0.285026 10 6 0 1.898013 -0.707818 -0.218899 11 1 0 2.699309 -1.120838 -0.839152 12 6 0 1.907603 0.758030 -0.122820 13 1 0 2.823732 1.226050 -0.495646 14 6 0 0.912730 1.506224 0.358574 15 1 0 -0.004139 1.095370 0.740888 16 1 0 0.948273 2.584443 0.411538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081482 0.000000 3 H 1.082391 1.804210 0.000000 4 C 1.327451 2.124048 2.127322 0.000000 5 H 2.126381 3.100442 2.524847 1.082683 0.000000 6 H 2.127374 2.523884 3.102851 1.080302 1.800119 7 C 4.260490 5.115066 4.296281 3.645739 3.035128 8 H 3.570679 4.300584 3.802997 2.973296 2.651163 9 H 4.908597 5.791108 5.050620 4.051272 3.300929 10 C 4.693057 5.566889 4.416927 4.387030 3.770947 11 H 5.612158 6.540906 5.260417 5.253246 4.499755 12 C 4.506725 5.238400 4.021719 4.623062 4.265124 13 H 5.455883 6.168188 4.845261 5.652433 5.255899 14 C 3.664436 4.210968 3.200494 4.070372 4.026735 15 H 2.812715 3.314531 2.612688 3.174702 3.309027 16 H 4.094727 4.447600 3.511640 4.767569 4.865504 6 7 8 9 10 6 H 0.000000 7 C 4.112681 0.000000 8 H 3.326369 1.082909 0.000000 9 H 4.349907 1.080000 1.805954 0.000000 10 C 5.068287 1.335856 2.137140 2.126195 0.000000 11 H 5.944611 2.112330 3.100088 2.477673 1.094246 12 C 5.426080 2.493740 2.806253 3.482096 1.469024 13 H 6.493924 3.398074 3.851065 4.281071 2.161802 14 C 4.867743 3.025876 2.841350 4.102350 2.491232 15 H 3.886992 2.829784 2.290109 3.864118 2.791212 16 H 5.577826 4.102879 3.871789 5.180104 3.484027 11 12 13 14 15 11 H 0.000000 12 C 2.161035 0.000000 13 H 2.375155 1.094227 0.000000 14 C 3.395271 1.334656 2.111899 0.000000 15 H 3.836240 2.124747 3.089166 1.074995 0.000000 16 H 4.284795 2.131113 2.487079 1.080105 1.798026 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 -2.638583 0.625521 -0.192294 2 1 0 -3.322495 1.207882 0.409972 3 1 0 -2.065610 1.229257 -0.884230 4 6 0 -2.518114 -0.692676 -0.092454 5 1 0 -1.836299 -1.278120 -0.696266 6 1 0 -3.090784 -1.298554 0.594580 7 6 0 1.008156 -1.513133 0.336134 8 1 0 0.210201 -1.176076 0.986020 9 1 0 1.047993 -2.587417 0.232568 10 6 0 1.865049 -0.691663 -0.276592 11 1 0 2.654119 -1.093435 -0.919493 12 6 0 1.865654 0.773414 -0.168979 13 1 0 2.768755 1.251593 -0.560242 14 6 0 0.877088 1.509896 0.342527 15 1 0 -0.026963 1.088800 0.743753 16 1 0 0.905580 2.587914 0.403286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4853905 1.5840918 1.2231280 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 130.3137225878 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000691 0.000530 0.002477 Ang= 0.30 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) = 0.712065586286E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0034 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 -0.000219025 -0.000210039 0.000416240 2 1 -0.000088676 0.000147845 0.000044191 3 1 0.000056641 -0.000377662 -0.000070143 4 6 0.000563406 -0.000066777 -0.000751040 5 1 0.000318697 0.000381003 -0.000184349 6 1 -0.000522041 0.000162478 0.000584996 7 6 0.000179727 0.001223169 0.000006121 8 1 0.000690848 -0.000061293 -0.000420087 9 1 -0.000100461 -0.000048218 0.000043621 10 6 -0.000827766 -0.000256244 0.000413846 11 1 0.000111125 -0.000164009 -0.000133146 12 6 0.000852410 -0.000048855 -0.000448285 13 1 0.000189739 0.000087397 -0.000123563 14 6 0.002007574 0.000481738 0.000029239 15 1 -0.003778249 -0.001163784 0.000971242 16 1 0.000566052 -0.000086749 -0.000378882 ------------------------------------------------------------------- Cartesian Forces: Max 0.003778249 RMS 0.000760092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002870773 RMS 0.000413044 Search for a local minimum. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 27 28 29 30 31 33 34 DE= -1.28D-04 DEPred=-6.62D-05 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 5.4614D-01 1.3117D+00 Trust test= 1.93D+00 RLast= 4.37D-01 DXMaxT set to 5.46D-01 ITU= 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00038 0.00079 0.00354 0.00752 Eigenvalues --- 0.01058 0.01171 0.01344 0.01493 0.01756 Eigenvalues --- 0.01828 0.02001 0.02048 0.02205 0.02599 Eigenvalues --- 0.02766 0.03168 0.03795 0.04260 0.04914 Eigenvalues --- 0.05421 0.05701 0.06292 0.07778 0.10479 Eigenvalues --- 0.10660 0.10814 0.11719 0.17545 0.22310 Eigenvalues --- 0.25995 0.26262 0.26868 0.27045 0.27695 Eigenvalues --- 0.27756 0.27935 0.33232 0.44370 0.65736 Eigenvalues --- 0.77577 0.85216 Eigenvalue 1 is 3.36D-05 Eigenvector: R10 R4 R8 R9 R5 1 -0.43065 -0.38787 -0.36930 -0.29958 -0.21351 D4 D8 A16 D26 A4 1 0.14830 0.14507 0.14435 -0.13386 -0.13355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-3.26406335D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79899 -0.15379 0.30914 -1.35067 1.39632 Iteration 1 RMS(Cart)= 0.00844799 RMS(Int)= 0.00157096 Iteration 2 RMS(Cart)= 0.00006435 RMS(Int)= 0.00157008 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00157008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04370 0.00016 0.00002 -0.00003 -0.00001 2.04369 R2 2.04542 -0.00013 -0.00001 0.00002 0.00001 2.04543 R3 2.50852 -0.00057 -0.00009 0.00032 0.00019 2.50870 R4 6.92478 0.00085 -0.02157 0.01639 0.00017 6.92495 R5 5.31526 -0.00126 -0.04490 0.02206 -0.02867 5.28660 R6 2.04598 0.00009 0.00004 0.00003 0.00007 2.04605 R7 2.04148 0.00030 0.00219 -0.00119 0.00002 2.04150 R8 6.88945 -0.00013 -0.00620 0.00008 -0.00584 6.88361 R9 5.61871 0.00005 -0.02615 0.02612 -0.00104 5.61768 R10 6.28593 0.00036 0.00653 0.00339 0.01126 6.29718 R11 2.04640 -0.00039 -0.00108 -0.00332 -0.00407 2.04233 R12 2.04090 0.00004 0.00001 0.00012 0.00013 2.04104 R13 2.52440 -0.00101 -0.00139 0.00038 -0.00045 2.52395 R14 2.06783 0.00022 0.00001 0.00013 0.00013 2.06796 R15 2.77605 -0.00057 -0.00025 -0.00045 -0.00065 2.77540 R16 2.06779 0.00024 -0.00002 0.00016 0.00014 2.06793 R17 2.52213 0.00043 0.00097 -0.00076 -0.00029 2.52184 R18 2.03145 0.00287 0.01003 0.00178 0.00698 2.03842 R19 2.04110 -0.00009 -0.00016 0.00010 -0.00006 2.04105 A1 1.97187 0.00014 -0.00071 0.00018 -0.00103 1.97084 A2 2.15344 0.00028 0.00218 0.00121 0.00234 2.15578 A3 1.97738 0.00016 0.01592 -0.00717 0.00843 1.98581 A4 1.88931 -0.00011 0.02015 -0.00827 0.01239 1.90170 A5 2.15788 -0.00041 -0.00147 -0.00139 -0.00130 2.15657 A6 0.98941 0.00005 -0.01716 0.01499 -0.00381 0.98560 A7 1.19110 0.00036 -0.02367 0.01614 -0.00743 1.18366 A8 1.71289 -0.00040 -0.00098 -0.00579 -0.00541 1.70748 A9 1.62509 -0.00040 0.00264 -0.00661 -0.00530 1.61979 A10 2.15576 0.00007 -0.00073 0.00005 0.00094 2.15670 A11 2.16115 -0.00041 -0.00283 -0.00057 -0.00194 2.15921 A12 1.89663 0.00020 -0.00162 0.00520 0.00512 1.90174 A13 1.84627 0.00015 -0.00245 0.00678 0.00599 1.85226 A14 1.96626 0.00034 0.00357 0.00052 0.00100 1.96727 A15 0.84299 -0.00016 -0.01708 0.00416 -0.01395 0.82903 A16 1.08888 -0.00019 -0.01917 0.00579 -0.01416 1.07471 A17 1.88783 0.00008 0.01245 -0.00802 0.00630 1.89413 A18 1.82168 -0.00020 -0.00001 -0.00188 -0.00253 1.81914 A19 2.01321 0.00035 0.00648 -0.00693 0.00157 2.01478 A20 1.97614 -0.00009 0.00132 0.00036 0.00206 1.97820 A21 2.16100 0.00026 -0.00440 0.00048 -0.00304 2.15796 A22 2.14604 -0.00017 0.00308 -0.00084 0.00097 2.14701 A23 2.27727 0.00010 0.00845 -0.01196 -0.00211 2.27516 A24 2.10164 -0.00009 0.00246 -0.00042 0.00029 2.10193 A25 2.18946 0.00000 -0.00509 0.00040 -0.00118 2.18828 A26 1.99207 0.00009 0.00263 0.00002 0.00089 1.99296 A27 1.99322 0.00021 0.00146 -0.00014 0.00021 1.99343 A28 2.18720 -0.00045 -0.00250 -0.00018 -0.00045 2.18674 A29 2.10274 0.00025 0.00104 0.00032 0.00025 2.10299 A30 2.11942 0.00018 0.00978 -0.00546 0.00637 2.12578 A31 1.84875 0.00038 -0.00233 0.00356 0.00375 1.85250 A32 2.15291 0.00057 0.00338 0.00013 0.00164 2.15456 A33 2.15648 -0.00066 -0.00443 -0.00051 -0.00222 2.15426 A34 1.97377 0.00008 0.00112 0.00037 0.00059 1.97436 D1 3.13835 0.00009 0.00056 0.00039 0.00088 3.13923 D2 0.00194 -0.00003 -0.00063 0.00132 0.00061 0.00255 D3 -2.24080 0.00001 -0.02126 0.00839 -0.01306 -2.25386 D4 -1.97520 -0.00004 -0.02466 0.01140 -0.01251 -1.98771 D5 -0.00136 0.00001 -0.00033 0.00100 0.00071 -0.00065 D6 -3.13777 -0.00011 -0.00152 0.00193 0.00045 -3.13733 D7 0.90267 -0.00007 -0.02216 0.00900 -0.01322 0.88945 D8 1.16827 -0.00013 -0.02555 0.01201 -0.01267 1.15560 D9 -0.96423 0.00012 0.02264 -0.01380 0.00889 -0.95534 D10 2.18254 0.00000 0.02145 -0.01287 0.00863 2.19117 D11 -0.06020 0.00004 0.00081 -0.00580 -0.00504 -0.06524 D12 0.20540 -0.00002 -0.00258 -0.00278 -0.00449 0.20091 D13 -1.15006 -0.00024 0.02893 -0.01445 0.01325 -1.13681 D14 1.99672 -0.00037 0.02775 -0.01352 0.01298 2.00970 D15 -0.24602 -0.00033 0.00711 -0.00645 -0.00069 -0.24671 D16 0.01958 -0.00038 0.00371 -0.00343 -0.00014 0.01944 D17 2.97416 0.00022 -0.00440 0.00539 0.00252 2.97668 D18 -0.72583 -0.00017 0.01328 0.00187 0.01419 -0.71164 D19 -1.51061 0.00031 -0.02078 0.01407 -0.00475 -1.51535 D20 1.07259 -0.00008 -0.00310 0.01055 0.00693 1.07951 D21 0.67349 0.00007 -0.01481 0.01213 -0.00140 0.67209 D22 -3.02650 -0.00032 0.00287 0.00861 0.01027 -3.01622 D23 -2.97124 -0.00016 0.00051 0.01037 0.00948 -2.96176 D24 -0.56311 -0.00029 0.01065 0.00100 0.00979 -0.55332 D25 -0.90027 -0.00022 0.00369 0.00568 0.00790 -0.89237 D26 1.50787 -0.00035 0.01384 -0.00368 0.00820 1.51607 D27 0.92393 0.00015 -0.01243 0.01353 0.00237 0.92629 D28 -2.95112 0.00002 -0.00228 0.00417 0.00267 -2.94845 D29 1.12131 -0.00004 0.01833 -0.01742 0.00016 1.12147 D30 -1.17843 0.00025 0.01270 -0.00950 0.00395 -1.17448 D31 1.96711 0.00031 0.01251 -0.00876 0.00498 1.97209 D32 -2.25782 0.00016 -0.01231 0.01407 0.00181 -2.25602 D33 0.88941 0.00023 -0.01247 0.01417 0.00190 0.89131 D34 3.13770 -0.00001 -0.00059 0.00069 -0.00047 3.13723 D35 0.00174 0.00006 -0.00076 0.00079 -0.00037 0.00137 D36 0.00042 0.00005 -0.00081 0.00150 0.00066 0.00108 D37 -3.13553 0.00012 -0.00097 0.00159 0.00075 -3.13478 D38 2.91705 0.00000 -0.00622 -0.01049 -0.01704 2.90002 D39 -0.23247 0.00002 -0.00466 -0.01053 -0.01574 -0.24822 D40 -0.21922 0.00006 -0.00638 -0.01039 -0.01694 -0.23616 D41 2.91444 0.00009 -0.00481 -0.01043 -0.01565 2.89879 D42 -0.65233 -0.00009 0.02168 -0.00321 0.01610 -0.63623 D43 0.01418 0.00003 -0.00686 0.00150 -0.00242 0.01176 D44 -3.13611 -0.00003 -0.00001 0.00011 -0.00021 -3.13632 D45 2.48087 -0.00006 0.02334 -0.00325 0.01747 2.49833 D46 -3.13581 0.00005 -0.00521 0.00146 -0.00106 -3.13686 D47 -0.00291 -0.00001 0.00165 0.00006 0.00115 -0.00176 Item Value Threshold Converged? Maximum Force 0.002871 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.038324 0.001800 NO RMS Displacement 0.008474 0.001200 NO Predicted change in Energy=-3.764384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.598766 0.644827 -0.255197 2 1 0 -3.298884 1.239259 0.315834 3 1 0 -2.001093 1.236441 -0.936639 4 6 0 -2.485961 -0.672362 -0.134050 5 1 0 -1.786834 -1.268567 -0.706803 6 1 0 -3.083785 -1.265678 0.542458 7 6 0 1.020432 -1.518256 0.374432 8 1 0 0.214932 -1.168565 1.004447 9 1 0 1.051091 -2.593419 0.276277 10 6 0 1.898486 -0.707714 -0.222157 11 1 0 2.697271 -1.119352 -0.846678 12 6 0 1.910330 0.757230 -0.118129 13 1 0 2.832801 1.225127 -0.475366 14 6 0 0.910895 1.504707 0.354422 15 1 0 -0.016269 1.093977 0.722166 16 1 0 0.950159 2.582474 0.413048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081476 0.000000 3 H 1.082397 1.803595 0.000000 4 C 1.327549 2.125449 2.126682 0.000000 5 H 2.127030 3.101817 2.524638 1.082721 0.000000 6 H 2.126388 2.524349 3.101701 1.080315 1.800762 7 C 4.263092 5.124823 4.293819 3.642648 3.018635 8 H 3.576589 4.314940 3.802978 2.972746 2.635421 9 H 4.908172 5.797695 5.045278 4.045932 3.282605 10 C 4.696353 5.576091 4.415534 4.385475 3.759125 11 H 5.613393 6.547392 5.256661 5.251050 4.488766 12 C 4.512579 5.249437 4.024778 4.622918 4.256690 13 H 5.466914 6.182536 4.855867 5.657402 5.254817 14 C 3.664526 4.218316 3.196636 4.064095 4.011856 15 H 2.797546 3.310857 2.590648 3.154749 3.280010 16 H 4.098280 4.457358 3.513311 4.764473 4.855483 6 7 8 9 10 6 H 0.000000 7 C 4.115413 0.000000 8 H 3.332326 1.080756 0.000000 9 H 4.350971 1.080070 1.805438 0.000000 10 C 5.071388 1.335617 2.133376 2.126593 0.000000 11 H 5.947412 2.112349 3.096949 2.478671 1.094317 12 C 5.428602 2.492462 2.800578 3.481479 1.468681 13 H 6.499697 3.396025 3.843546 4.280275 2.161698 14 C 4.864962 3.025013 2.837829 4.101268 2.490499 15 H 3.874264 2.831860 2.291775 3.864579 2.793586 16 H 5.576534 4.101514 3.867894 5.178684 3.482549 11 12 13 14 15 11 H 0.000000 12 C 2.161393 0.000000 13 H 2.377567 1.094303 0.000000 14 C 3.394033 1.334502 2.111974 0.000000 15 H 3.837108 2.128680 3.093297 1.078688 0.000000 16 H 4.282853 2.129694 2.485158 1.080075 1.801433 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 -2.642056 0.623448 -0.195105 2 1 0 -3.333671 1.207286 0.396835 3 1 0 -2.065634 1.225530 -0.885626 4 6 0 -2.515128 -0.693596 -0.087073 5 1 0 -1.824528 -1.279202 -0.680724 6 1 0 -3.091801 -1.297343 0.598506 7 6 0 1.009365 -1.512590 0.332557 8 1 0 0.215886 -1.174856 0.983988 9 1 0 1.046950 -2.586652 0.225193 10 6 0 1.866189 -0.689791 -0.277957 11 1 0 2.653616 -1.089568 -0.924229 12 6 0 1.867883 0.774354 -0.162626 13 1 0 2.777668 1.253073 -0.537617 14 6 0 0.873419 1.509360 0.339075 15 1 0 -0.041303 1.087682 0.725132 16 1 0 0.904786 2.586945 0.405308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4951396 1.5836884 1.2227488 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 130.3335645662 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000162 -0.000419 Ang= -0.05 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) = 0.711603150203E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0034 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 0.000007195 -0.000243973 0.000211188 2 1 -0.000117268 -0.000041223 0.000067784 3 1 0.000069850 -0.000300233 -0.000111275 4 6 0.000339092 0.000162459 -0.000544478 5 1 0.000253930 0.000443837 -0.000182183 6 1 -0.000482140 0.000019723 0.000571455 7 6 0.000708787 0.000819927 -0.000329448 8 1 -0.000271999 0.000041543 0.000314462 9 1 -0.000105927 0.000006827 0.000025858 10 6 -0.000454015 -0.000420987 0.000010740 11 1 0.000111970 -0.000101100 -0.000123886 12 6 0.000858590 -0.000012194 -0.000265215 13 1 0.000147980 0.000083549 -0.000130811 14 6 0.000595803 0.000152390 0.000452487 15 1 -0.002032576 -0.000531842 0.000285196 16 1 0.000370729 -0.000078702 -0.000251875 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032576 RMS 0.000446142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001398348 RMS 0.000258578 Search for a local minimum. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 27 28 29 30 31 33 34 35 DE= -4.62D-05 DEPred=-3.76D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 7.50D-02 DXNew= 9.1849D-01 2.2487D-01 Trust test= 1.23D+00 RLast= 7.50D-02 DXMaxT set to 5.46D-01 ITU= 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00013 0.00072 0.00327 0.00709 Eigenvalues --- 0.01029 0.01149 0.01318 0.01424 0.01720 Eigenvalues --- 0.01839 0.01947 0.02028 0.02189 0.02602 Eigenvalues --- 0.02688 0.03098 0.03574 0.04223 0.04933 Eigenvalues --- 0.05368 0.05740 0.05936 0.07905 0.08759 Eigenvalues --- 0.10628 0.10780 0.11983 0.21886 0.22258 Eigenvalues --- 0.26075 0.26322 0.26704 0.27031 0.27537 Eigenvalues --- 0.27793 0.27850 0.29704 0.44175 0.66541 Eigenvalues --- 0.76135 0.84492 Eigenvalue 1 is 2.72D-05 Eigenvector: R10 R4 R8 R9 D42 1 0.36339 0.31731 0.28610 0.22573 0.17799 A16 D45 D4 D8 D24 1 -0.17505 0.17432 -0.16975 -0.16905 0.16546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.01481938D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.06304 0.71327 -0.34759 0.36088 0.21039 Iteration 1 RMS(Cart)= 0.06832558 RMS(Int)= 0.00290272 Iteration 2 RMS(Cart)= 0.00296106 RMS(Int)= 0.00174744 Iteration 3 RMS(Cart)= 0.00000649 RMS(Int)= 0.00174743 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00174743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04369 0.00009 0.00020 -0.00033 -0.00013 2.04357 R2 2.04543 -0.00006 -0.00010 0.00027 0.00017 2.04561 R3 2.50870 -0.00068 -0.00037 0.00163 0.00132 2.51002 R4 6.92495 0.00049 0.08026 -0.13934 -0.05341 6.87154 R5 5.28660 -0.00075 0.00425 -0.15972 -0.16117 5.12543 R6 2.04605 0.00002 -0.00005 0.00077 0.00072 2.04677 R7 2.04150 0.00049 0.00221 -0.00083 0.00049 2.04199 R8 6.88361 0.00010 0.11153 -0.22812 -0.11664 6.76697 R9 5.61768 -0.00009 0.04260 -0.06768 -0.02702 5.59066 R10 6.29718 0.00016 0.13933 -0.21184 -0.07051 6.22667 R11 2.04233 0.00047 0.00060 -0.00812 -0.00643 2.03590 R12 2.04104 -0.00001 -0.00018 0.00034 0.00016 2.04119 R13 2.52395 -0.00057 -0.00214 -0.00248 -0.00402 2.51993 R14 2.06796 0.00019 -0.00015 0.00014 -0.00002 2.06794 R15 2.77540 -0.00027 0.00019 -0.00100 -0.00118 2.77423 R16 2.06793 0.00020 -0.00019 0.00038 0.00019 2.06812 R17 2.52184 0.00058 0.00229 -0.00232 -0.00079 2.52105 R18 2.03842 0.00140 0.00535 -0.00493 -0.00460 2.03382 R19 2.04105 -0.00008 -0.00016 -0.00026 -0.00042 2.04063 A1 1.97084 0.00017 -0.00045 -0.00516 -0.00813 1.96270 A2 2.15578 0.00005 0.00081 0.00398 0.00498 2.16075 A3 1.98581 0.00013 0.04760 -0.03978 0.00789 1.99370 A4 1.90170 0.00001 0.06970 -0.03825 0.03134 1.93303 A5 2.15657 -0.00021 -0.00036 0.00118 0.00315 2.15972 A6 0.98560 0.00006 -0.04095 0.08643 0.04515 1.03075 A7 1.18366 0.00017 -0.06380 0.08691 0.02229 1.20595 A8 1.70748 -0.00023 -0.00861 -0.03647 -0.04563 1.66185 A9 1.61979 -0.00022 -0.00567 -0.04380 -0.04935 1.57045 A10 2.15670 -0.00005 -0.00218 0.00026 0.00182 2.15852 A11 2.15921 -0.00024 -0.00341 0.00405 0.00285 2.16207 A12 1.90174 0.00012 -0.00320 0.04881 0.04521 1.94695 A13 1.85226 0.00010 0.00228 0.06628 0.07029 1.92256 A14 1.96727 0.00029 0.00560 -0.00430 -0.00467 1.96259 A15 0.82903 -0.00015 -0.05542 -0.00939 -0.06486 0.76417 A16 1.07471 -0.00006 -0.06830 0.01002 -0.05914 1.01557 A17 1.89413 0.00008 0.04375 -0.04899 -0.00289 1.89124 A18 1.81914 -0.00019 -0.00459 -0.01573 -0.02115 1.79800 A19 2.01478 0.00031 0.02809 -0.04166 -0.01159 2.00320 A20 1.97820 -0.00015 -0.00083 -0.00065 0.00017 1.97837 A21 2.15796 0.00031 -0.00329 -0.00334 -0.00730 2.15066 A22 2.14701 -0.00017 0.00413 0.00395 0.00706 2.15408 A23 2.27516 -0.00001 0.03699 -0.07251 -0.03406 2.24110 A24 2.10193 0.00004 0.00460 0.00069 0.00459 2.10652 A25 2.18828 -0.00015 -0.00876 0.00067 -0.00670 2.18158 A26 1.99296 0.00011 0.00416 -0.00136 0.00211 1.99507 A27 1.99343 0.00017 0.00251 -0.00162 0.00101 1.99444 A28 2.18674 -0.00037 -0.00458 0.00217 -0.00263 2.18411 A29 2.10299 0.00019 0.00206 -0.00056 0.00160 2.10459 A30 2.12578 0.00019 0.03874 -0.02282 0.01796 2.14375 A31 1.85250 0.00023 -0.00849 0.03721 0.03063 1.88313 A32 2.15456 0.00043 0.00521 -0.00074 0.00221 2.15677 A33 2.15426 -0.00049 -0.00705 -0.00279 -0.00733 2.14692 A34 1.97436 0.00006 0.00198 0.00351 0.00513 1.97949 D1 3.13923 0.00006 -0.00105 0.00398 0.00306 -3.14090 D2 0.00255 -0.00002 -0.00138 0.00426 0.00287 0.00542 D3 -2.25386 -0.00004 -0.06992 0.02075 -0.04990 -2.30376 D4 -1.98771 0.00004 -0.08227 0.05564 -0.02711 -2.01482 D5 -0.00065 0.00002 -0.00222 -0.00025 -0.00210 -0.00275 D6 -3.13733 -0.00006 -0.00254 0.00004 -0.00228 -3.13961 D7 0.88945 -0.00008 -0.07108 0.01652 -0.05506 0.83439 D8 1.15560 0.00000 -0.08343 0.05141 -0.03226 1.12334 D9 -0.95534 0.00005 0.05670 -0.08074 -0.02391 -0.97925 D10 2.19117 -0.00003 0.05638 -0.08046 -0.02410 2.16707 D11 -0.06524 -0.00005 -0.01216 -0.06397 -0.07687 -0.14211 D12 0.20091 0.00003 -0.02452 -0.02908 -0.05407 0.14684 D13 -1.13681 -0.00008 0.08343 -0.07551 0.00701 -1.12980 D14 2.00970 -0.00016 0.08311 -0.07523 0.00682 2.01652 D15 -0.24671 -0.00018 0.01457 -0.05874 -0.04595 -0.29266 D16 0.01944 -0.00010 0.00221 -0.02385 -0.02315 -0.00372 D17 2.97668 0.00012 -0.00189 0.03130 0.02861 3.00529 D18 -0.71164 -0.00015 0.05097 0.05194 0.10099 -0.61065 D19 -1.51535 0.00027 -0.04822 0.07420 0.02857 -1.48678 D20 1.07951 0.00000 0.00463 0.09484 0.10095 1.18047 D21 0.67209 0.00016 -0.02488 0.07570 0.04993 0.72202 D22 -3.01622 -0.00012 0.02798 0.09634 0.12231 -2.89392 D23 -2.96176 -0.00004 0.02313 0.10783 0.12961 -2.83215 D24 -0.55332 -0.00018 0.05060 0.06008 0.10926 -0.44406 D25 -0.89237 -0.00020 0.03314 0.06740 0.09719 -0.79519 D26 1.51607 -0.00034 0.06061 0.01965 0.07683 1.59290 D27 0.92629 0.00012 -0.01784 0.10262 0.08671 1.01300 D28 -2.94845 -0.00002 0.00963 0.05487 0.06636 -2.88209 D29 1.12147 -0.00016 0.03168 -0.12286 -0.09270 1.02877 D30 -1.17448 0.00015 0.03122 -0.04532 -0.01416 -1.18864 D31 1.97209 0.00023 0.03074 -0.03698 -0.00619 1.96590 D32 -2.25602 0.00013 -0.03474 0.07295 0.03830 -2.21772 D33 0.89131 0.00020 -0.03461 0.07286 0.03836 0.92967 D34 3.13723 -0.00007 -0.00142 -0.00892 -0.01108 3.12615 D35 0.00137 0.00000 -0.00128 -0.00901 -0.01102 -0.00964 D36 0.00108 0.00001 -0.00194 0.00023 -0.00228 -0.00120 D37 -3.13478 0.00008 -0.00181 0.00014 -0.00222 -3.13700 D38 2.90002 -0.00004 -0.02403 -0.10390 -0.12857 2.77145 D39 -0.24822 -0.00007 -0.02505 -0.10591 -0.13164 -0.37986 D40 -0.23616 0.00003 -0.02391 -0.10399 -0.12852 -0.36468 D41 2.89879 -0.00001 -0.02493 -0.10600 -0.13159 2.76720 D42 -0.63623 0.00000 0.06619 0.03406 0.09745 -0.53878 D43 0.01176 -0.00006 -0.00920 0.00421 -0.00268 0.00908 D44 -3.13632 0.00004 0.00211 -0.00069 0.00085 -3.13547 D45 2.49833 -0.00004 0.06510 0.03193 0.09420 2.59253 D46 -3.13686 -0.00010 -0.01029 0.00209 -0.00593 3.14039 D47 -0.00176 0.00000 0.00103 -0.00282 -0.00240 -0.00416 Item Value Threshold Converged? Maximum Force 0.001398 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.269380 0.001800 NO RMS Displacement 0.068707 0.001200 NO Predicted change in Energy=-8.916522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589999 0.641443 -0.296814 2 1 0 -3.305489 1.263493 0.223352 3 1 0 -2.008684 1.197191 -1.021381 4 6 0 -2.438301 -0.658452 -0.069880 5 1 0 -1.720525 -1.279428 -0.591700 6 1 0 -3.018544 -1.215689 0.651543 7 6 0 1.010813 -1.527962 0.343133 8 1 0 0.254214 -1.193229 1.033206 9 1 0 1.011513 -2.597828 0.194422 10 6 0 1.870642 -0.702742 -0.255114 11 1 0 2.632648 -1.089576 -0.938647 12 6 0 1.904409 0.753737 -0.074214 13 1 0 2.861541 1.217136 -0.332816 14 6 0 0.883475 1.498221 0.353825 15 1 0 -0.077721 1.093683 0.619857 16 1 0 0.944815 2.570131 0.469295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081409 0.000000 3 H 1.082489 1.798739 0.000000 4 C 1.328245 2.128819 2.129163 0.000000 5 H 2.129011 3.105297 2.530080 1.083103 0.000000 6 H 2.128842 2.532198 3.104913 1.080577 1.798491 7 C 4.252257 5.141695 4.290189 3.580924 2.897566 8 H 3.636553 4.400321 3.880224 2.958449 2.558777 9 H 4.868786 5.791990 5.000194 3.966391 3.133720 10 C 4.658958 5.557639 4.387036 4.313151 3.652717 11 H 5.539352 6.492199 5.174757 5.162863 4.371102 12 C 4.501318 5.243228 4.050441 4.566556 4.188281 13 H 5.481971 6.192232 4.918700 5.628081 5.224479 14 C 3.636264 4.197563 3.216581 3.983084 3.923030 15 H 2.712259 3.256461 2.536335 3.019611 3.130229 16 H 4.098984 4.453412 3.581931 4.707433 4.800922 6 7 8 9 10 6 H 0.000000 7 C 4.053190 0.000000 8 H 3.295013 1.077352 0.000000 9 H 4.284930 1.080152 1.802765 0.000000 10 C 4.998929 1.333490 2.124426 2.128741 0.000000 11 H 5.872017 2.113171 3.091261 2.487317 1.094308 12 C 5.351713 2.485728 2.782121 3.478853 1.468058 13 H 6.439177 3.379004 3.804475 4.272532 2.161908 14 C 4.762320 3.028880 2.846301 4.101149 2.487880 15 H 3.739337 2.852106 2.347553 3.872297 2.790849 16 H 5.483964 4.100566 3.867532 5.175694 3.477589 11 12 13 14 15 11 H 0.000000 12 C 2.162262 0.000000 13 H 2.395901 1.094402 0.000000 14 C 3.380353 1.334084 2.112636 0.000000 15 H 3.813353 2.127473 3.092263 1.076254 0.000000 16 H 4.269020 2.124973 2.479479 1.079855 1.802262 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 -2.636108 0.603911 -0.242995 2 1 0 -3.349084 1.212966 0.295673 3 1 0 -2.079156 1.171415 -0.977519 4 6 0 -2.460268 -0.694566 -0.025571 5 1 0 -1.745059 -1.302505 -0.565939 6 1 0 -3.016195 -1.263529 0.705779 7 6 0 1.009568 -1.514494 0.307546 8 1 0 0.263482 -1.194077 1.015626 9 1 0 1.022797 -2.583568 0.153816 10 6 0 1.843738 -0.673963 -0.305533 11 1 0 2.596142 -1.046421 -1.007439 12 6 0 1.859962 0.782050 -0.118558 13 1 0 2.804220 1.260760 -0.395917 14 6 0 0.837813 1.509386 0.335286 15 1 0 -0.111214 1.089437 0.620441 16 1 0 0.885840 2.581573 0.454431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5140165 1.6164709 1.2439919 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 130.7053624944 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000173 0.000077 -0.003069 Ang= 0.35 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) = 0.710858549203E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0034 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 0.000293193 -0.000862783 0.000513745 2 1 -0.000398951 -0.000566988 0.000289452 3 1 0.000172590 -0.000770531 -0.000338641 4 6 0.000073514 0.000990833 -0.000742209 5 1 0.000181034 0.000779845 -0.000404211 6 1 -0.000590076 0.000472482 0.000526766 7 6 0.000375497 -0.001218631 0.000444760 8 1 -0.002009385 0.000243817 0.001595722 9 1 0.000172107 0.000142221 -0.000179543 10 6 0.001113672 0.000163792 -0.001768278 11 1 0.000063833 -0.000002203 -0.000231831 12 6 0.001626676 0.000337740 -0.000228103 13 1 0.000187712 -0.000015913 -0.000049026 14 6 0.001904027 0.000898725 0.000023173 15 1 -0.003026876 -0.000893859 0.000572008 16 1 -0.000138567 0.000301453 -0.000023782 ------------------------------------------------------------------- Cartesian Forces: Max 0.003026876 RMS 0.000869287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002461575 RMS 0.000539323 Search for a local minimum. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 DE= -7.45D-05 DEPred=-8.92D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 5.37D-01 DXNew= 9.1849D-01 1.6102D+00 Trust test= 8.35D-01 RLast= 5.37D-01 DXMaxT set to 9.18D-01 ITU= 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00023 0.00091 0.00322 0.00718 Eigenvalues --- 0.01015 0.01146 0.01271 0.01502 0.01736 Eigenvalues --- 0.01813 0.01857 0.02053 0.02175 0.02602 Eigenvalues --- 0.02619 0.02977 0.03736 0.04055 0.04668 Eigenvalues --- 0.05056 0.05592 0.06319 0.07904 0.08363 Eigenvalues --- 0.10633 0.10802 0.11963 0.20805 0.22613 Eigenvalues --- 0.25673 0.26126 0.26815 0.27019 0.27363 Eigenvalues --- 0.27736 0.27849 0.29276 0.44195 0.71569 Eigenvalues --- 0.83761 0.91428 Eigenvalue 1 is 9.97D-06 Eigenvector: R10 D39 D41 D42 D38 1 -0.22704 0.21776 0.21600 -0.21562 0.21465 D40 D45 D23 D24 D22 1 0.21289 -0.21231 -0.21188 -0.21170 -0.20444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-4.99852882D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41949 0.04604 0.50207 -0.35182 0.38421 Iteration 1 RMS(Cart)= 0.03090593 RMS(Int)= 0.00163467 Iteration 2 RMS(Cart)= 0.00058123 RMS(Int)= 0.00157452 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00157452 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00157452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04357 0.00008 0.00025 -0.00015 0.00010 2.04366 R2 2.04561 -0.00008 -0.00021 0.00006 -0.00016 2.04545 R3 2.51002 -0.00214 -0.00105 0.00043 -0.00070 2.50932 R4 6.87154 0.00108 0.11171 -0.03937 0.07736 6.94890 R5 5.12543 -0.00086 0.09979 -0.06828 0.02621 5.15163 R6 2.04677 -0.00013 -0.00046 0.00029 -0.00017 2.04660 R7 2.04199 0.00056 0.00130 -0.00080 -0.00023 2.04176 R8 6.76697 0.00055 0.16879 -0.12226 0.04806 6.81503 R9 5.59066 -0.00032 0.06449 0.00698 0.06858 5.65924 R10 6.22667 -0.00010 0.16916 -0.10170 0.06898 6.29565 R11 2.03590 0.00208 0.00350 -0.00485 -0.00191 2.03399 R12 2.04119 -0.00012 -0.00021 0.00023 0.00003 2.04122 R13 2.51993 0.00210 0.00049 0.00046 0.00107 2.52100 R14 2.06794 0.00019 -0.00011 0.00012 0.00001 2.06795 R15 2.77423 0.00057 0.00070 -0.00020 0.00066 2.77489 R16 2.06812 0.00017 -0.00026 0.00016 -0.00011 2.06801 R17 2.52105 0.00147 0.00249 -0.00246 0.00003 2.52108 R18 2.03382 0.00246 0.00867 0.00084 0.00505 2.03888 R19 2.04063 0.00029 0.00013 -0.00008 0.00004 2.04068 A1 1.96270 0.00060 0.00446 -0.00151 0.00032 1.96302 A2 2.16075 -0.00051 -0.00181 0.00224 0.00058 2.16133 A3 1.99370 0.00023 0.03868 -0.02336 0.01602 2.00971 A4 1.93303 0.00007 0.04657 -0.01900 0.02858 1.96161 A5 2.15972 -0.00009 -0.00265 -0.00073 -0.00089 2.15883 A6 1.03075 -0.00021 -0.05628 0.07170 0.01405 1.04480 A7 1.20595 0.00006 -0.06557 0.06616 -0.00027 1.20569 A8 1.66185 0.00021 0.01354 -0.03819 -0.02388 1.63796 A9 1.57045 0.00008 0.01824 -0.04124 -0.02339 1.54706 A10 2.15852 -0.00012 -0.00278 0.00176 0.00155 2.16007 A11 2.16207 -0.00042 -0.00502 0.00115 -0.00211 2.15996 A12 1.94695 0.00020 -0.02459 0.03952 0.01602 1.96297 A13 1.92256 0.00017 -0.03182 0.05999 0.02890 1.95146 A14 1.96259 0.00053 0.00780 -0.00291 0.00055 1.96314 A15 0.76417 -0.00020 -0.01650 -0.01532 -0.03254 0.73163 A16 1.01557 0.00012 -0.03114 -0.00504 -0.03657 0.97900 A17 1.89124 0.00024 0.03933 -0.03252 0.00790 1.89914 A18 1.79800 0.00000 0.00729 -0.01201 -0.00540 1.79260 A19 2.00320 0.00010 0.02937 -0.03447 -0.00259 2.00061 A20 1.97837 0.00003 -0.00065 0.00118 0.00150 1.97986 A21 2.15066 0.00031 0.00109 -0.00095 -0.00086 2.14980 A22 2.15408 -0.00033 -0.00040 -0.00027 -0.00064 2.15344 A23 2.24110 -0.00020 0.04927 -0.05489 -0.00470 2.23639 A24 2.10652 0.00020 0.00167 0.00110 0.00139 2.10791 A25 2.18158 -0.00029 -0.00433 -0.00060 -0.00218 2.17940 A26 1.99507 0.00009 0.00266 -0.00051 0.00078 1.99585 A27 1.99444 0.00018 0.00158 0.00068 0.00107 1.99551 A28 2.18411 -0.00057 -0.00275 -0.00305 -0.00341 2.18070 A29 2.10459 0.00038 0.00117 0.00237 0.00234 2.10693 A30 2.14375 0.00013 0.02472 -0.01512 0.01190 2.15565 A31 1.88313 -0.00009 -0.02343 0.02511 0.00372 1.88685 A32 2.15677 0.00026 0.00365 -0.00302 -0.00062 2.15615 A33 2.14692 -0.00010 -0.00237 0.00217 0.00155 2.14847 A34 1.97949 -0.00016 -0.00115 0.00084 -0.00092 1.97857 D1 -3.14090 -0.00009 -0.00287 0.00244 -0.00055 -3.14145 D2 0.00542 -0.00004 -0.00229 0.00262 0.00037 0.00579 D3 -2.30376 -0.00021 -0.03671 0.00526 -0.03127 -2.33503 D4 -2.01482 0.00015 -0.05921 0.03031 -0.02848 -2.04330 D5 -0.00275 0.00005 -0.00056 0.00102 0.00036 -0.00239 D6 -3.13961 0.00010 0.00002 0.00120 0.00129 -3.13832 D7 0.83439 -0.00007 -0.03440 0.00383 -0.03036 0.80404 D8 1.12334 0.00029 -0.05690 0.02888 -0.02757 1.09577 D9 -0.97925 0.00012 0.06058 -0.06043 0.00038 -0.97886 D10 2.16707 0.00017 0.06116 -0.06025 0.00131 2.16838 D11 -0.14211 0.00000 0.02674 -0.05761 -0.03033 -0.17244 D12 0.14684 0.00036 0.00424 -0.03256 -0.02755 0.11929 D13 -1.12980 -0.00011 0.06948 -0.05100 0.01788 -1.11192 D14 2.01652 -0.00006 0.07006 -0.05082 0.01881 2.03533 D15 -0.29266 -0.00023 0.03564 -0.04818 -0.01283 -0.30549 D16 -0.00372 0.00013 0.01314 -0.02313 -0.01005 -0.01376 D17 3.00529 -0.00005 -0.01613 0.02592 0.00966 3.01494 D18 -0.61065 -0.00021 -0.00442 0.05247 0.04596 -0.56470 D19 -1.48678 0.00049 -0.05576 0.05953 0.00677 -1.48001 D20 1.18047 0.00033 -0.04405 0.08608 0.04307 1.22354 D21 0.72202 0.00030 -0.04564 0.06083 0.01706 0.73909 D22 -2.89392 0.00015 -0.03394 0.08739 0.05336 -2.84056 D23 -2.83215 0.00013 -0.04160 0.09851 0.05651 -2.77564 D24 -0.44406 -0.00024 -0.00857 0.05847 0.04860 -0.39546 D25 -0.79519 -0.00021 -0.01670 0.06402 0.04546 -0.74973 D26 1.59290 -0.00058 0.01634 0.02398 0.03755 1.63045 D27 1.01300 0.00031 -0.05713 0.09073 0.03521 1.04821 D28 -2.88209 -0.00006 -0.02409 0.05069 0.02729 -2.85480 D29 1.02877 -0.00045 0.07117 -0.10738 -0.03854 0.99023 D30 -1.18864 -0.00006 0.03205 -0.04211 -0.00993 -1.19857 D31 1.96590 -0.00014 0.02735 -0.03789 -0.00947 1.95643 D32 -2.21772 0.00023 -0.04806 0.06133 0.01369 -2.20403 D33 0.92967 0.00023 -0.04757 0.06263 0.01568 0.94535 D34 3.12615 0.00009 0.00529 -0.00338 0.00086 3.12702 D35 -0.00964 0.00009 0.00577 -0.00208 0.00285 -0.00679 D36 -0.00120 0.00000 0.00011 0.00125 0.00135 0.00016 D37 -3.13700 0.00000 0.00060 0.00254 0.00334 -3.13366 D38 2.77145 0.00009 0.04040 -0.09645 -0.05638 2.71507 D39 -0.37986 -0.00001 0.04100 -0.09680 -0.05656 -0.43641 D40 -0.36468 0.00008 0.04086 -0.09524 -0.05451 -0.41919 D41 2.76720 -0.00001 0.04146 -0.09559 -0.05469 2.71252 D42 -0.53878 0.00007 0.01113 0.03510 0.04438 -0.49440 D43 0.00908 0.00020 -0.00634 0.00235 -0.00135 0.00774 D44 -3.13547 0.00023 0.00176 -0.00031 0.00157 -3.13390 D45 2.59253 -0.00003 0.01176 0.03472 0.04418 2.63672 D46 3.14039 0.00009 -0.00571 0.00197 -0.00154 3.13885 D47 -0.00416 0.00012 0.00239 -0.00069 0.00137 -0.00279 Item Value Threshold Converged? Maximum Force 0.002462 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.121049 0.001800 NO RMS Displacement 0.031018 0.001200 NO Predicted change in Energy=-6.268411D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.619648 0.639541 -0.314475 2 1 0 -3.347783 1.268003 0.179904 3 1 0 -2.041927 1.178759 -1.054127 4 6 0 -2.450037 -0.649309 -0.043637 5 1 0 -1.720366 -1.277582 -0.539392 6 1 0 -3.028073 -1.189264 0.692367 7 6 0 1.026210 -1.533217 0.330822 8 1 0 0.285158 -1.207893 1.040414 9 1 0 1.019726 -2.599998 0.161433 10 6 0 1.879207 -0.700139 -0.267576 11 1 0 2.626507 -1.075626 -0.973321 12 6 0 1.923273 0.752080 -0.054632 13 1 0 2.893871 1.209985 -0.268760 14 6 0 0.893605 1.496307 0.352465 15 1 0 -0.082518 1.093385 0.573644 16 1 0 0.957602 2.565097 0.492935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081460 0.000000 3 H 1.082407 1.798905 0.000000 4 C 1.327876 2.128851 2.128257 0.000000 5 H 2.129473 3.105781 2.530210 1.083014 0.000000 6 H 2.127221 2.530414 3.103266 1.080453 1.798646 7 C 4.292967 5.196290 4.322773 3.606357 2.892456 8 H 3.699545 4.479822 3.936818 2.994741 2.553971 9 H 4.895523 5.834116 5.013014 3.985787 3.122186 10 C 4.694320 5.603147 4.418621 4.335330 3.655715 11 H 5.558599 6.520328 5.184887 5.178548 4.373144 12 C 4.551738 5.301435 4.111430 4.592369 4.198883 13 H 5.543140 6.258028 4.997988 5.662598 5.249040 14 C 3.677201 4.251033 3.270579 3.992557 3.914424 15 H 2.726126 3.293552 2.548767 3.003858 3.089155 16 H 4.142028 4.507414 3.648631 4.715116 4.796185 6 7 8 9 10 6 H 0.000000 7 C 4.084879 0.000000 8 H 3.331514 1.076343 0.000000 9 H 4.319344 1.080165 1.802818 0.000000 10 C 5.024155 1.334055 2.123592 2.128901 0.000000 11 H 5.895906 2.114504 3.091042 2.488599 1.094314 12 C 5.370535 2.485131 2.779215 3.478435 1.468410 13 H 6.461392 3.372360 3.790179 4.267723 2.162896 14 C 4.765227 3.032502 2.855903 4.102696 2.486009 15 H 3.728388 2.861342 2.376749 3.876330 2.787964 16 H 5.479106 4.102092 3.871352 5.176095 3.476996 11 12 13 14 15 11 H 0.000000 12 C 2.163108 0.000000 13 H 2.406639 1.094345 0.000000 14 C 3.372758 1.334098 2.113992 0.000000 15 H 3.799542 2.129416 3.095502 1.078927 0.000000 16 H 4.264975 2.125884 2.483072 1.079879 1.803968 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 -2.668944 0.594598 -0.259954 2 1 0 -3.396583 1.208726 0.252828 3 1 0 -2.117294 1.146163 -1.010329 4 6 0 -2.471102 -0.691995 0.002327 5 1 0 -1.741962 -1.305902 -0.511865 6 1 0 -3.023135 -1.244291 0.749058 7 6 0 1.027385 -1.516725 0.295958 8 1 0 0.296876 -1.206616 1.023078 9 1 0 1.035527 -2.582900 0.122860 10 6 0 1.852286 -0.667036 -0.318263 11 1 0 2.589991 -1.027205 -1.041862 12 6 0 1.876032 0.785025 -0.101053 13 1 0 2.833554 1.260385 -0.335094 14 6 0 0.843032 1.509958 0.331615 15 1 0 -0.120804 1.089454 0.573029 16 1 0 0.891697 2.579232 0.474525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5217424 1.5902730 1.2294359 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 130.4912155886 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000035 -0.000620 -0.001125 Ang= 0.15 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) = 0.710065550185E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0034 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 0.000409764 -0.000364900 0.000264192 2 1 -0.000356590 -0.000583457 0.000308808 3 1 0.000204725 -0.000643507 -0.000308355 4 6 -0.000066008 0.000560625 -0.000572947 5 1 0.000206458 0.000812870 -0.000437185 6 1 -0.000580560 0.000277679 0.000612318 7 6 0.001260741 -0.000796504 -0.000358798 8 1 -0.002266792 0.000298519 0.001985182 9 1 0.000105367 0.000171456 -0.000180728 10 6 0.000716235 -0.000235330 -0.001401644 11 1 0.000015548 0.000054479 -0.000157665 12 6 0.001203627 0.000304516 -0.000025619 13 1 0.000105131 -0.000063761 -0.000039816 14 6 0.000953202 0.000477992 0.000118732 15 1 -0.001838449 -0.000455379 0.000188983 16 1 -0.000072399 0.000184701 0.000004542 ------------------------------------------------------------------- Cartesian Forces: Max 0.002266792 RMS 0.000712142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002447892 RMS 0.000435053 Search for a local minimum. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 36 37 DE= -7.93D-05 DEPred=-6.27D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 1.5447D+00 7.7896D-01 Trust test= 1.27D+00 RLast= 2.60D-01 DXMaxT set to 9.18D-01 ITU= 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00016 0.00052 0.00329 0.00740 Eigenvalues --- 0.00962 0.01139 0.01272 0.01407 0.01616 Eigenvalues --- 0.01818 0.01869 0.02027 0.02164 0.02547 Eigenvalues --- 0.02603 0.03024 0.03828 0.03963 0.04634 Eigenvalues --- 0.05025 0.05697 0.05832 0.07907 0.09086 Eigenvalues --- 0.10623 0.10762 0.11613 0.22282 0.24050 Eigenvalues --- 0.25988 0.26615 0.26999 0.27208 0.27621 Eigenvalues --- 0.27718 0.27801 0.32953 0.43631 0.67026 Eigenvalues --- 0.76571 0.85095 Eigenvalue 1 is 1.38D-05 Eigenvector: R10 D42 D24 D45 D23 1 0.22665 0.22250 0.21744 0.21690 0.21227 D41 D39 D40 D38 D18 1 -0.21162 -0.21104 -0.20636 -0.20578 0.20419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-4.92279097D-05. DidBck=F Rises=F En-DIIS coefs: 0.82338 0.00000 0.00000 0.00000 0.17662 Iteration 1 RMS(Cart)= 0.15944554 RMS(Int)= 0.08666017 Iteration 2 RMS(Cart)= 0.09592969 RMS(Int)= 0.01525289 Iteration 3 RMS(Cart)= 0.00970934 RMS(Int)= 0.01266687 Iteration 4 RMS(Cart)= 0.00017624 RMS(Int)= 0.01266618 Iteration 5 RMS(Cart)= 0.00000417 RMS(Int)= 0.01266618 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.01266618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04366 0.00004 -0.00002 0.00064 0.00062 2.04428 R2 2.04545 0.00000 -0.00004 -0.00081 -0.00085 2.04460 R3 2.50932 -0.00155 0.00029 -0.00734 -0.00745 2.50187 R4 6.94890 0.00069 0.00784 0.30621 0.29839 7.24729 R5 5.15163 -0.00055 0.02769 0.03744 0.08310 5.23473 R6 2.04660 -0.00013 -0.00012 -0.00096 -0.00108 2.04552 R7 2.04176 0.00075 0.00093 -0.00515 -0.00533 2.03643 R8 6.81503 0.00062 0.01768 -0.07725 -0.07638 6.73864 R9 5.65924 -0.00035 0.00414 0.39748 0.40429 6.06353 R10 6.29565 -0.00015 0.00423 0.04761 0.06337 6.35902 R11 2.03399 0.00245 0.00351 -0.00854 0.01750 2.05150 R12 2.04122 -0.00014 -0.00007 0.00020 0.00013 2.04135 R13 2.52100 0.00124 0.00087 0.00757 0.01193 2.53293 R14 2.06795 0.00009 -0.00007 -0.00025 -0.00031 2.06764 R15 2.77489 0.00043 0.00031 0.00928 0.00147 2.77636 R16 2.06801 0.00007 -0.00007 -0.00155 -0.00162 2.06639 R17 2.52108 0.00107 -0.00093 0.00155 -0.00697 2.51411 R18 2.03888 0.00143 0.00002 0.01183 0.02775 2.06663 R19 2.04068 0.00018 0.00014 -0.00001 0.00014 2.04081 A1 1.96302 0.00056 -0.00089 0.02179 0.02004 1.98306 A2 2.16133 -0.00050 -0.00014 -0.01166 -0.00207 2.15926 A3 2.00971 0.00021 -0.00312 -0.01235 -0.02213 1.98759 A4 1.96161 0.00010 -0.00608 0.04037 0.01609 1.97770 A5 2.15883 -0.00006 0.00103 -0.01011 -0.01802 2.14081 A6 1.04480 -0.00015 -0.00453 0.29740 0.30312 1.34792 A7 1.20569 -0.00003 0.00024 0.21569 0.21630 1.42198 A8 1.63796 0.00016 0.00656 -0.21416 -0.23126 1.40671 A9 1.54706 0.00011 0.00540 -0.20821 -0.19913 1.34792 A10 2.16007 -0.00025 0.00040 -0.00205 0.00582 2.16589 A11 2.15996 -0.00024 0.00253 -0.01625 -0.01002 2.14994 A12 1.96297 0.00008 -0.00565 0.17262 0.15190 2.11487 A13 1.95146 0.00011 -0.00855 0.29467 0.28400 2.23546 A14 1.96314 0.00049 -0.00293 0.01828 0.00421 1.96735 A15 0.73163 -0.00019 0.00942 -0.14784 -0.11957 0.61206 A16 0.97900 0.00017 0.00878 -0.13797 -0.12746 0.85154 A17 1.89914 0.00022 -0.00259 -0.06933 -0.07341 1.82573 A18 1.79260 -0.00003 0.00354 -0.05383 -0.05162 1.74098 A19 2.00061 0.00012 0.00060 -0.12568 -0.14327 1.85734 A20 1.97986 -0.00005 0.00119 -0.00630 -0.00612 1.97374 A21 2.14980 0.00034 0.00058 0.01378 0.02533 2.17513 A22 2.15344 -0.00030 -0.00176 -0.00760 -0.01917 2.13427 A23 2.23639 -0.00025 0.00489 -0.18082 -0.19492 2.04147 A24 2.10791 0.00023 -0.00146 0.01324 0.02775 2.13565 A25 2.17940 -0.00029 0.00287 -0.01565 -0.04454 2.13486 A26 1.99585 0.00006 -0.00141 0.00226 0.01652 2.01237 A27 1.99551 0.00007 -0.00070 0.00765 0.02181 2.01731 A28 2.18070 -0.00037 0.00110 -0.02909 -0.05767 2.12304 A29 2.10693 0.00029 -0.00041 0.02145 0.03590 2.14283 A30 2.15565 0.00010 -0.00223 -0.01899 -0.02197 2.13367 A31 1.88685 -0.00002 -0.00656 0.09402 0.07328 1.96013 A32 2.15615 0.00024 -0.00278 -0.00495 -0.01830 2.13785 A33 2.14847 -0.00011 0.00417 0.01025 0.01496 2.16343 A34 1.97857 -0.00013 -0.00147 -0.00529 0.00296 1.98152 D1 -3.14145 -0.00006 -0.00005 -0.00507 -0.00209 3.13964 D2 0.00579 -0.00004 -0.00049 -0.00056 -0.00448 0.00131 D3 -2.33503 -0.00023 0.00820 -0.09163 -0.07919 -2.41422 D4 -2.04330 0.00018 0.00576 -0.01096 -0.03044 -2.07374 D5 -0.00239 0.00006 0.00033 0.00490 0.01185 0.00946 D6 -3.13832 0.00008 -0.00012 0.00942 0.00946 -3.12886 D7 0.80404 -0.00011 0.00857 -0.08165 -0.06524 0.73879 D8 1.09577 0.00030 0.00614 -0.00099 -0.01649 1.07928 D9 -0.97886 0.00010 0.00143 -0.21017 -0.20104 -1.17990 D10 2.16838 0.00012 0.00099 -0.20566 -0.20342 1.96496 D11 -0.17244 -0.00008 0.00968 -0.29673 -0.27813 -0.45057 D12 0.11929 0.00034 0.00724 -0.21606 -0.22938 -0.11009 D13 -1.11192 -0.00001 -0.00367 -0.11172 -0.11751 -1.22942 D14 2.03533 0.00001 -0.00411 -0.10720 -0.11989 1.91544 D15 -0.30549 -0.00018 0.00458 -0.19827 -0.19460 -0.50009 D16 -0.01376 0.00023 0.00214 -0.11761 -0.14585 -0.15961 D17 3.01494 -0.00011 -0.00412 0.11359 0.09642 3.11136 D18 -0.56470 -0.00022 -0.01252 0.31004 0.30038 -0.26431 D19 -1.48001 0.00041 -0.00514 0.25083 0.23545 -1.24456 D20 1.22354 0.00030 -0.01354 0.44728 0.43941 1.66295 D21 0.73909 0.00028 -0.00683 0.27797 0.22865 0.96773 D22 -2.84056 0.00017 -0.01523 0.47442 0.43261 -2.40794 D23 -2.77564 0.00022 -0.01362 0.51780 0.50166 -2.27397 D24 -0.39546 -0.00012 -0.01229 0.35740 0.35546 -0.04000 D25 -0.74973 -0.00022 -0.00835 0.34812 0.32881 -0.42091 D26 1.63045 -0.00056 -0.00702 0.18771 0.18261 1.81307 D27 1.04821 0.00026 -0.00908 0.43569 0.43106 1.47927 D28 -2.85480 -0.00008 -0.00775 0.27529 0.28486 -2.56994 D29 0.99023 -0.00048 0.01188 -0.52765 -0.49717 0.49306 D30 -1.19857 -0.00008 0.00268 -0.20672 -0.20175 -1.40032 D31 1.95643 -0.00012 0.00028 -0.19675 -0.20557 1.75085 D32 -2.20403 0.00020 -0.00511 0.25307 0.24227 -1.96176 D33 0.94535 0.00021 -0.00604 0.27698 0.26213 1.20748 D34 3.12702 0.00002 0.00203 0.00326 0.01927 -3.13690 D35 -0.00679 0.00002 0.00110 0.02717 0.03913 0.03234 D36 0.00016 -0.00003 -0.00061 0.01419 0.01496 0.01512 D37 -3.13366 -0.00002 -0.00154 0.03810 0.03482 -3.09884 D38 2.71507 0.00003 0.01718 -0.50643 -0.48676 2.22831 D39 -0.43641 -0.00007 0.01637 -0.50551 -0.47465 -0.91106 D40 -0.41919 0.00004 0.01630 -0.48393 -0.46827 -0.88746 D41 2.71252 -0.00006 0.01549 -0.48302 -0.45616 2.25635 D42 -0.49440 0.00009 -0.01164 0.24364 0.22631 -0.26808 D43 0.00774 0.00011 0.00730 -0.03754 -0.04578 -0.03804 D44 -3.13390 0.00018 0.00131 0.00016 -0.01409 3.13520 D45 2.63672 -0.00002 -0.01250 0.24451 0.23917 2.87589 D46 3.13885 0.00000 0.00644 -0.03667 -0.03292 3.10593 D47 -0.00279 0.00008 0.00045 0.00103 -0.00123 -0.00402 Item Value Threshold Converged? Maximum Force 0.002448 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.771974 0.001800 NO RMS Displacement 0.249155 0.001200 NO Predicted change in Energy=-3.429159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.693877 0.577316 -0.516019 2 1 0 -3.434068 1.268692 -0.136043 3 1 0 -2.265030 0.878373 -1.462638 4 6 0 -2.346194 -0.540350 0.102639 5 1 0 -1.607834 -1.237215 -0.272715 6 1 0 -2.775995 -0.853975 1.039764 7 6 0 1.065341 -1.560942 0.291633 8 1 0 0.544979 -1.364617 1.223953 9 1 0 0.968747 -2.584467 -0.039988 10 6 0 1.771675 -0.650273 -0.392739 11 1 0 2.278796 -0.887932 -1.332690 12 6 0 1.947262 0.728155 0.084347 13 1 0 2.980306 1.083569 0.131388 14 6 0 0.909313 1.482744 0.435417 15 1 0 -0.124134 1.133984 0.355763 16 1 0 0.995518 2.497066 0.795993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081788 0.000000 3 H 1.081957 1.810760 0.000000 4 C 1.323933 2.124399 2.114108 0.000000 5 H 2.128664 3.103769 2.514664 1.082445 0.000000 6 H 2.115609 2.514219 3.086119 1.077633 1.798353 7 C 4.399565 5.332394 4.485432 3.565937 2.751209 8 H 4.157979 4.961524 4.488310 3.208683 2.625042 9 H 4.861923 5.851567 4.946969 3.897126 2.916851 10 C 4.632853 5.554105 4.447070 4.149016 3.432198 11 H 5.247988 6.222524 4.876789 4.855050 4.043691 12 C 4.682239 5.412898 4.489892 4.476964 4.077852 13 H 5.733391 6.422615 5.486035 5.568621 5.157554 14 C 3.835101 4.386040 3.747577 3.847333 3.773016 15 H 2.770101 3.348983 2.820524 2.793747 2.866868 16 H 4.361014 4.690290 4.284011 4.568771 4.675941 6 7 8 9 10 6 H 0.000000 7 C 3.976854 0.000000 8 H 3.365048 1.085606 0.000000 9 H 4.264218 1.080235 1.806976 0.000000 10 C 4.772302 1.340370 2.151457 2.123732 0.000000 11 H 5.583959 2.136315 3.125664 2.503106 1.094149 12 C 5.071993 2.461853 2.764923 3.456359 1.469186 13 H 6.141191 3.268977 3.621897 4.186912 2.177546 14 C 4.405336 3.051073 2.976910 4.095333 2.445255 15 H 3.384111 2.946454 2.728457 3.895881 2.708860 16 H 5.051060 4.089827 3.911359 5.149909 3.452715 11 12 13 14 15 11 H 0.000000 12 C 2.174776 0.000000 13 H 2.553911 1.093486 0.000000 14 C 3.259109 1.330411 2.130912 0.000000 15 H 3.565542 2.128155 3.112946 1.093613 0.000000 16 H 4.199560 2.131033 2.525680 1.079951 1.818079 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 -2.765436 0.475625 -0.401332 2 1 0 -3.507865 1.154012 -0.002764 3 1 0 -2.393338 0.763904 -1.375534 4 6 0 -2.352275 -0.613643 0.227628 5 1 0 -1.611272 -1.297445 -0.166094 6 1 0 -2.725389 -0.914768 1.192720 7 6 0 1.095331 -1.523536 0.272467 8 1 0 0.615257 -1.318049 1.224225 9 1 0 1.015404 -2.558166 -0.027635 10 6 0 1.737783 -0.610522 -0.469323 11 1 0 2.205586 -0.857923 -1.426984 12 6 0 1.892338 0.785084 -0.037001 13 1 0 2.914544 1.173184 -0.050597 14 6 0 0.849223 1.516707 0.345924 15 1 0 -0.175196 1.134358 0.326807 16 1 0 0.920490 2.542608 0.675687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4984476 1.5821130 1.2580514 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 130.5683447674 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.008761 -0.011092 -0.006717 Ang= 1.79 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) = 0.713700280557E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0034 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 -0.000531166 0.002902767 -0.003457488 2 1 0.000338835 0.000069166 -0.000280029 3 1 -0.000266356 0.001446386 -0.000315066 4 6 0.000650728 -0.003748803 0.002346328 5 1 0.000332914 0.000407562 -0.000774079 6 1 -0.000654878 -0.000950554 0.002414813 7 6 0.004156673 0.002519450 -0.005725384 8 1 0.002601261 0.000963635 -0.002602292 9 1 -0.000869397 -0.000144318 0.000167390 10 6 -0.002461255 -0.007807424 0.006348095 11 1 -0.000743378 -0.000165183 0.001506133 12 6 0.000699515 -0.000196183 -0.000682636 13 1 -0.001047999 -0.000593368 -0.000072644 14 6 -0.006166463 0.003797534 -0.000613467 15 1 0.004001464 0.002036566 0.001830337 16 1 -0.000040497 -0.000537232 -0.000090010 ------------------------------------------------------------------- Cartesian Forces: Max 0.007807424 RMS 0.002549765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008804223 RMS 0.001468085 Search for a local minimum. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 36 38 37 DE= 3.63D-04 DEPred=-3.43D-04 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.97D+00 DXMaxT set to 4.59D-01 ITU= -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 ITU= 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52246. Iteration 1 RMS(Cart)= 0.12022541 RMS(Int)= 0.01467269 Iteration 2 RMS(Cart)= 0.01656500 RMS(Int)= 0.00324158 Iteration 3 RMS(Cart)= 0.00018873 RMS(Int)= 0.00323758 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00323758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04428 -0.00029 -0.00032 0.00000 -0.00032 2.04396 R2 2.04460 0.00057 0.00044 0.00000 0.00044 2.04505 R3 2.50187 0.00605 0.00389 0.00000 0.00399 2.50586 R4 7.24729 -0.00194 -0.15589 0.00000 -0.15190 7.09540 R5 5.23473 0.00152 -0.04342 0.00000 -0.04815 5.18658 R6 2.04552 0.00023 0.00056 0.00000 0.00056 2.04609 R7 2.03643 0.00213 0.00278 0.00000 0.00323 2.03966 R8 6.73864 0.00034 0.03991 0.00000 0.04488 6.78353 R9 6.06353 -0.00001 -0.21122 0.00000 -0.21202 5.85151 R10 6.35902 0.00087 -0.03311 0.00000 -0.03622 6.32280 R11 2.05150 -0.00196 -0.00915 0.00000 -0.01543 2.03607 R12 2.04135 0.00016 -0.00007 0.00000 -0.00007 2.04128 R13 2.53293 -0.00880 -0.00624 0.00000 -0.00728 2.52566 R14 2.06764 -0.00160 0.00016 0.00000 0.00016 2.06781 R15 2.77636 0.00287 -0.00077 0.00000 0.00076 2.77712 R16 2.06639 -0.00119 0.00085 0.00000 0.00085 2.06724 R17 2.51411 0.00325 0.00364 0.00000 0.00527 2.51938 R18 2.06663 -0.00328 -0.01450 0.00000 -0.01807 2.04856 R19 2.04081 -0.00054 -0.00007 0.00000 -0.00007 2.04074 A1 1.98306 -0.00068 -0.01047 0.00000 -0.01027 1.97278 A2 2.15926 0.00103 0.00108 0.00000 -0.00092 2.15835 A3 1.98759 -0.00034 0.01156 0.00000 0.01293 2.00052 A4 1.97770 -0.00101 -0.00841 0.00000 -0.00412 1.97358 A5 2.14081 -0.00035 0.00941 0.00000 0.01124 2.15205 A6 1.34792 0.00029 -0.15837 0.00000 -0.16118 1.18675 A7 1.42198 0.00051 -0.11300 0.00000 -0.11303 1.30896 A8 1.40671 -0.00008 0.12082 0.00000 0.12678 1.53348 A9 1.34792 0.00035 0.10404 0.00000 0.10300 1.45092 A10 2.16589 -0.00042 -0.00304 0.00000 -0.00470 2.16119 A11 2.14994 0.00046 0.00523 0.00000 0.00409 2.15403 A12 2.11487 -0.00004 -0.07936 0.00000 -0.07630 2.03857 A13 2.23546 -0.00032 -0.14838 0.00000 -0.14816 2.08729 A14 1.96735 -0.00005 -0.00220 0.00000 0.00060 1.96795 A15 0.61206 -0.00030 0.06247 0.00000 0.05829 0.67035 A16 0.85154 -0.00037 0.06659 0.00000 0.06630 0.91785 A17 1.82573 -0.00032 0.03835 0.00000 0.03919 1.86492 A18 1.74098 0.00024 0.02697 0.00000 0.02746 1.76844 A19 1.85734 -0.00025 0.07485 0.00000 0.07995 1.93729 A20 1.97374 0.00051 0.00320 0.00000 0.00400 1.97775 A21 2.17513 -0.00116 -0.01323 0.00000 -0.01640 2.15873 A22 2.13427 0.00066 0.01001 0.00000 0.01235 2.14661 A23 2.04147 0.00082 0.10184 0.00000 0.10771 2.14918 A24 2.13565 -0.00150 -0.01450 0.00000 -0.01835 2.11730 A25 2.13486 0.00196 0.02327 0.00000 0.03098 2.16584 A26 2.01237 -0.00045 -0.00863 0.00000 -0.01245 1.99992 A27 2.01731 -0.00110 -0.01139 0.00000 -0.01531 2.00200 A28 2.12304 0.00176 0.03013 0.00000 0.03797 2.16101 A29 2.14283 -0.00066 -0.01876 0.00000 -0.02267 2.12016 A30 2.13367 -0.00180 0.01148 0.00000 0.01135 2.14502 A31 1.96013 0.00099 -0.03829 0.00000 -0.03445 1.92568 A32 2.13785 -0.00024 0.00956 0.00000 0.01171 2.14956 A33 2.16343 0.00091 -0.00781 0.00000 -0.00770 2.15573 A34 1.98152 -0.00064 -0.00155 0.00000 -0.00370 1.97782 D1 3.13964 0.00017 0.00109 0.00000 0.00018 3.13982 D2 0.00131 -0.00022 0.00234 0.00000 0.00290 0.00421 D3 -2.41422 -0.00027 0.04137 0.00000 0.04032 -2.37390 D4 -2.07374 -0.00064 0.01590 0.00000 0.02265 -2.05109 D5 0.00946 0.00026 -0.00619 0.00000 -0.00793 0.00154 D6 -3.12886 -0.00013 -0.00494 0.00000 -0.00521 -3.13407 D7 0.73879 -0.00018 0.03409 0.00000 0.03221 0.77100 D8 1.07928 -0.00055 0.00862 0.00000 0.01454 1.09382 D9 -1.17990 -0.00020 0.10503 0.00000 0.10349 -1.07641 D10 1.96496 -0.00059 0.10628 0.00000 0.10621 2.07117 D11 -0.45057 -0.00063 0.14531 0.00000 0.14362 -0.30695 D12 -0.11009 -0.00101 0.11984 0.00000 0.12595 0.01587 D13 -1.22942 -0.00082 0.06139 0.00000 0.06198 -1.16744 D14 1.91544 -0.00121 0.06264 0.00000 0.06470 1.98014 D15 -0.50009 -0.00126 0.10167 0.00000 0.10212 -0.39797 D16 -0.15961 -0.00164 0.07620 0.00000 0.08445 -0.07516 D17 3.11136 -0.00080 -0.05037 0.00000 -0.04672 3.06465 D18 -0.26431 -0.00021 -0.15694 0.00000 -0.15769 -0.42200 D19 -1.24456 -0.00141 -0.12301 0.00000 -0.12044 -1.36500 D20 1.66295 -0.00081 -0.22957 0.00000 -0.23142 1.43154 D21 0.96773 -0.00187 -0.11946 0.00000 -0.10876 0.85897 D22 -2.40794 -0.00127 -0.22602 0.00000 -0.21974 -2.62768 D23 -2.27397 -0.00013 -0.26210 0.00000 -0.26216 -2.53613 D24 -0.04000 0.00063 -0.18571 0.00000 -0.18884 -0.22883 D25 -0.42091 -0.00086 -0.17179 0.00000 -0.16893 -0.58984 D26 1.81307 -0.00010 -0.09541 0.00000 -0.09561 1.71746 D27 1.47927 -0.00043 -0.22521 0.00000 -0.22652 1.25275 D28 -2.56994 0.00033 -0.14883 0.00000 -0.15320 -2.72313 D29 0.49306 0.00117 0.25975 0.00000 0.25619 0.74925 D30 -1.40032 0.00062 0.10540 0.00000 0.10541 -1.29490 D31 1.75085 0.00054 0.10740 0.00000 0.11036 1.86122 D32 -1.96176 -0.00083 -0.12658 0.00000 -0.12527 -2.08703 D33 1.20748 -0.00136 -0.13695 0.00000 -0.13527 1.07221 D34 -3.13690 -0.00023 -0.01007 0.00000 -0.01329 3.13300 D35 0.03234 -0.00075 -0.02044 0.00000 -0.02329 0.00905 D36 0.01512 -0.00032 -0.00782 0.00000 -0.00781 0.00731 D37 -3.09884 -0.00085 -0.01819 0.00000 -0.01780 -3.11664 D38 2.22831 -0.00025 0.25431 0.00000 0.25417 2.48248 D39 -0.91106 0.00007 0.24798 0.00000 0.24521 -0.66585 D40 -0.88746 -0.00072 0.24465 0.00000 0.24493 -0.64253 D41 2.25635 -0.00040 0.23832 0.00000 0.23596 2.49232 D42 -0.26808 -0.00055 -0.11824 0.00000 -0.11770 -0.38578 D43 -0.03804 -0.00011 0.02392 0.00000 0.02858 -0.00947 D44 3.13520 -0.00116 0.00736 0.00000 0.01086 -3.13713 D45 2.87589 -0.00021 -0.12496 0.00000 -0.12727 2.74863 D46 3.10593 0.00022 0.01720 0.00000 0.01901 3.12494 D47 -0.00402 -0.00082 0.00064 0.00000 0.00129 -0.00272 Item Value Threshold Converged? Maximum Force 0.008804 0.000450 NO RMS Force 0.001468 0.000300 NO Maximum Displacement 0.389664 0.001800 NO RMS Displacement 0.130806 0.001200 NO Predicted change in Energy=-5.503393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.658156 0.616629 -0.415436 2 1 0 -3.395228 1.276290 0.022133 3 1 0 -2.146448 1.055648 -1.261933 4 6 0 -2.406881 -0.605580 0.033408 5 1 0 -1.670855 -1.268671 -0.403519 6 1 0 -2.920805 -1.047735 0.873265 7 6 0 1.045203 -1.549929 0.311221 8 1 0 0.406540 -1.281213 1.136315 9 1 0 0.999026 -2.599229 0.058897 10 6 0 1.832529 -0.681115 -0.330311 11 1 0 2.472364 -0.998305 -1.159378 12 6 0 1.936901 0.744246 0.011947 13 1 0 2.943884 1.162757 -0.074813 14 6 0 0.902101 1.493512 0.393006 15 1 0 -0.109050 1.111100 0.473662 16 1 0 0.983681 2.541724 0.639600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081617 0.000000 3 H 1.082192 1.804705 0.000000 4 C 1.326044 2.125651 2.122595 0.000000 5 H 2.128206 3.103461 2.522999 1.082742 0.000000 6 H 2.121282 2.520038 3.095628 1.079341 1.800379 7 C 4.351652 5.271481 4.410270 3.589688 2.822575 8 H 3.924550 4.715471 4.210732 3.096486 2.585888 9 H 4.893026 5.859220 4.999672 3.946579 3.018687 10 C 4.675215 5.593308 4.440329 4.255655 3.553066 11 H 5.429889 6.402999 5.055954 5.038255 4.220271 12 C 4.616653 5.358616 4.288761 4.548729 4.152150 13 H 5.638894 6.340869 5.228021 5.636436 5.226442 14 C 3.754722 4.318769 3.496312 3.935081 3.858006 15 H 2.744620 3.321164 2.677004 2.901868 2.978588 16 H 4.252302 4.599721 3.952462 4.665716 4.759598 6 7 8 9 10 6 H 0.000000 7 C 4.036993 0.000000 8 H 3.345883 1.077441 0.000000 9 H 4.293646 1.080198 1.802508 0.000000 10 C 4.917031 1.336520 2.131797 2.127292 0.000000 11 H 5.763710 2.122202 3.101270 2.493567 1.094235 12 C 5.248844 2.479502 2.776454 3.472843 1.469587 13 H 6.338745 3.333568 3.725310 4.237084 2.168006 14 C 4.615538 3.047901 2.914993 4.107499 2.473436 15 H 3.567382 2.905127 2.535370 3.894406 2.761908 16 H 5.308844 4.105271 3.898034 5.173669 3.471017 11 12 13 14 15 11 H 0.000000 12 C 2.166843 0.000000 13 H 2.463493 1.093935 0.000000 14 C 3.329381 1.333197 2.120644 0.000000 15 H 3.712157 2.129243 3.102241 1.084053 0.000000 16 H 4.240791 2.129203 2.500866 1.079913 1.807839 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 -2.716758 0.547190 -0.337784 2 1 0 -3.454877 1.192287 0.119299 3 1 0 -2.243928 0.991849 -1.203723 4 6 0 -2.421270 -0.665124 0.110965 5 1 0 -1.684091 -1.313671 -0.345419 6 1 0 -2.896455 -1.113022 0.970362 7 6 0 1.059995 -1.524002 0.281225 8 1 0 0.442420 -1.264370 1.125069 9 1 0 1.031063 -2.576023 0.037824 10 6 0 1.804500 -0.641476 -0.391934 11 1 0 2.424293 -0.949569 -1.239452 12 6 0 1.885394 0.788580 -0.063173 13 1 0 2.878523 1.230507 -0.186009 14 6 0 0.845765 1.515657 0.346639 15 1 0 -0.152606 1.109669 0.463263 16 1 0 0.909907 2.567398 0.583152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4919862 1.5832255 1.2379582 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 130.4398480273 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 Lowest energy 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.002598 -0.004361 -0.003242 Ang= 0.69 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.006404 0.006815 0.003499 Ang= -1.14 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) = 0.708012690413E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0034 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 0.000094152 0.001562158 -0.001068320 2 1 -0.000007450 -0.000105700 0.000041842 3 1 0.000026270 0.000237998 -0.000102741 4 6 0.000075502 -0.001621292 0.000279833 5 1 0.000266241 0.000527060 -0.000445363 6 1 -0.000544335 -0.000497187 0.001217275 7 6 0.003382702 0.000746265 -0.002999800 8 1 -0.000850250 0.000691057 0.001461478 9 1 -0.000265427 0.000076134 -0.000194169 10 6 -0.001179905 -0.002364252 0.001278716 11 1 -0.000282282 0.000070093 0.000337675 12 6 0.000399133 -0.000079368 0.000157729 13 1 -0.000249048 -0.000288657 -0.000001431 14 6 -0.001228247 0.000796287 -0.000268945 15 1 0.000217891 0.000401332 0.000333338 16 1 0.000145053 -0.000151928 -0.000027119 ------------------------------------------------------------------- Cartesian Forces: Max 0.003382702 RMS 0.000969707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002904994 RMS 0.000472375 Search for a local minimum. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 37 39 ITU= 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 ITU= -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00024 0.00052 0.00334 0.00743 Eigenvalues --- 0.00984 0.01189 0.01303 0.01403 0.01681 Eigenvalues --- 0.01799 0.01884 0.02020 0.02214 0.02550 Eigenvalues --- 0.02597 0.02958 0.03867 0.03890 0.04550 Eigenvalues --- 0.05062 0.05686 0.05725 0.07876 0.08947 Eigenvalues --- 0.10573 0.10679 0.11137 0.20148 0.23076 Eigenvalues --- 0.25996 0.26507 0.27020 0.27224 0.27546 Eigenvalues --- 0.27697 0.27803 0.33017 0.41938 0.71826 Eigenvalues --- 0.80519 0.84029 RFO step: Lambda=-1.29936649D-04 EMin= 4.94578158D-06 Quartic linear search produced a step of -0.00450. Iteration 1 RMS(Cart)= 0.06656558 RMS(Int)= 0.00259145 Iteration 2 RMS(Cart)= 0.00302889 RMS(Int)= 0.00128226 Iteration 3 RMS(Cart)= 0.00000679 RMS(Int)= 0.00128225 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00128225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04396 -0.00004 0.00000 0.00010 0.00010 2.04406 R2 2.04505 0.00019 0.00000 -0.00002 -0.00002 2.04503 R3 2.50586 0.00199 0.00002 0.00393 0.00414 2.51000 R4 7.09540 -0.00033 -0.00066 0.12368 0.11811 7.21350 R5 5.18658 0.00007 -0.00016 0.01211 0.01737 5.20395 R6 2.04609 0.00004 0.00000 0.00004 0.00004 2.04613 R7 2.03966 0.00133 0.00001 0.01167 0.01242 2.05208 R8 6.78353 0.00049 0.00014 0.14803 0.14746 6.93098 R9 5.85151 -0.00008 -0.00087 0.11793 0.11813 5.96964 R10 6.32280 0.00010 -0.00012 0.18278 0.18170 6.50451 R11 2.03607 0.00181 -0.00001 0.00964 0.00966 2.04573 R12 2.04128 -0.00002 0.00000 -0.00026 -0.00026 2.04102 R13 2.52566 -0.00290 -0.00002 -0.00840 -0.00904 2.51662 R14 2.06781 -0.00044 0.00000 -0.00078 -0.00078 2.06703 R15 2.77712 0.00052 -0.00001 -0.00027 -0.00040 2.77672 R16 2.06724 -0.00034 0.00000 -0.00054 -0.00054 2.06670 R17 2.51938 0.00084 0.00001 0.00171 0.00214 2.52152 R18 2.04856 -0.00034 -0.00004 0.01920 0.02439 2.07296 R19 2.04074 -0.00014 0.00000 0.00014 0.00014 2.04088 A1 1.97278 -0.00002 -0.00004 -0.01470 -0.01456 1.95823 A2 2.15835 0.00014 0.00001 0.00958 0.01025 2.16860 A3 2.00052 0.00006 0.00004 0.05659 0.05747 2.05800 A4 1.97358 -0.00021 -0.00005 0.08170 0.08073 2.05431 A5 2.15205 -0.00012 0.00003 0.00511 0.00429 2.15634 A6 1.18675 0.00009 -0.00064 -0.00521 -0.00490 1.18185 A7 1.30896 0.00013 -0.00046 -0.04586 -0.04607 1.26289 A8 1.53348 -0.00017 0.00047 -0.04052 -0.04112 1.49236 A9 1.45092 0.00003 0.00043 -0.02534 -0.02392 1.42700 A10 2.16119 -0.00038 -0.00001 -0.00058 -0.00143 2.15975 A11 2.15403 0.00018 0.00003 0.00643 0.00538 2.15941 A12 2.03857 -0.00009 -0.00034 0.01292 0.01164 2.05021 A13 2.08729 -0.00001 -0.00061 0.03648 0.03445 2.12175 A14 1.96795 0.00020 -0.00002 -0.00581 -0.00394 1.96402 A15 0.67035 -0.00022 0.00028 -0.08802 -0.08723 0.58313 A16 0.91785 0.00007 0.00028 -0.10096 -0.09983 0.81802 A17 1.86492 0.00003 0.00015 0.03393 0.03277 1.89769 A18 1.76844 -0.00006 0.00011 -0.01543 -0.01459 1.75385 A19 1.93729 0.00002 0.00029 0.01279 0.01073 1.94802 A20 1.97775 0.00001 0.00001 0.00602 0.00605 1.98380 A21 2.15873 -0.00003 -0.00004 -0.01882 -0.01979 2.13894 A22 2.14661 0.00002 0.00003 0.01289 0.01380 2.16042 A23 2.14918 -0.00012 0.00039 0.01630 0.01541 2.16459 A24 2.11730 -0.00022 -0.00004 0.00883 0.00980 2.12711 A25 2.16584 0.00031 0.00006 -0.01500 -0.01694 2.14890 A26 1.99992 -0.00009 -0.00002 0.00621 0.00718 2.00711 A27 2.00200 -0.00041 -0.00003 0.00088 0.00155 2.00355 A28 2.16101 0.00047 0.00009 -0.00498 -0.00630 2.15470 A29 2.12016 -0.00006 -0.00006 0.00407 0.00473 2.12489 A30 2.14502 -0.00047 0.00005 0.04546 0.04328 2.18830 A31 1.92568 0.00044 -0.00017 0.00856 0.00662 1.93230 A32 2.14956 0.00020 0.00003 0.01116 0.01211 2.16167 A33 2.15573 0.00005 -0.00003 -0.01829 -0.02006 2.13567 A34 1.97782 -0.00025 0.00000 0.00712 0.00791 1.98573 D1 3.13982 0.00006 0.00001 0.00272 0.00289 -3.14048 D2 0.00421 -0.00008 0.00001 -0.00628 -0.00625 -0.00204 D3 -2.37390 -0.00025 0.00018 -0.09760 -0.09708 -2.47098 D4 -2.05109 0.00003 0.00004 -0.10572 -0.10638 -2.15747 D5 0.00154 0.00008 -0.00002 0.00664 0.00664 0.00818 D6 -3.13407 -0.00006 -0.00002 -0.00236 -0.00250 -3.13657 D7 0.77100 -0.00023 0.00015 -0.09368 -0.09333 0.67768 D8 1.09382 0.00006 0.00001 -0.10180 -0.10263 0.99118 D9 -1.07641 0.00005 0.00044 0.04625 0.04728 -1.02913 D10 2.07117 -0.00008 0.00044 0.03724 0.03814 2.10931 D11 -0.30695 -0.00026 0.00061 -0.05407 -0.05269 -0.35964 D12 0.01587 0.00003 0.00047 -0.06220 -0.06200 -0.04613 D13 -1.16744 -0.00016 0.00025 0.08612 0.08671 -1.08072 D14 1.98014 -0.00030 0.00025 0.07712 0.07757 2.05771 D15 -0.39797 -0.00047 0.00042 -0.01420 -0.01326 -0.41123 D16 -0.07516 -0.00018 0.00028 -0.02232 -0.02256 -0.09772 D17 3.06465 -0.00022 -0.00022 0.00169 0.00017 3.06482 D18 -0.42200 -0.00014 -0.00064 0.10123 0.10151 -0.32049 D19 -1.36500 -0.00023 -0.00052 -0.03318 -0.03510 -1.40011 D20 1.43154 -0.00015 -0.00094 0.06636 0.06624 1.49777 D21 0.85897 -0.00030 -0.00054 -0.00375 -0.00503 0.85394 D22 -2.62768 -0.00023 -0.00096 0.09580 0.09631 -2.53137 D23 -2.53613 0.00024 -0.00108 0.10618 0.10542 -2.43072 D24 -0.22883 0.00023 -0.00075 0.11923 0.11887 -0.10996 D25 -0.58984 -0.00028 -0.00072 0.08627 0.08632 -0.50352 D26 1.71746 -0.00029 -0.00039 0.09932 0.09977 1.81723 D27 1.25275 0.00002 -0.00092 0.03862 0.03712 1.28987 D28 -2.72313 0.00001 -0.00059 0.05167 0.05057 -2.67256 D29 0.74925 0.00004 0.00108 -0.02637 -0.02470 0.72455 D30 -1.29490 0.00023 0.00043 0.01814 0.01791 -1.27700 D31 1.86122 0.00019 0.00043 0.01198 0.01085 1.87207 D32 -2.08703 -0.00008 -0.00053 -0.01116 -0.01140 -2.09843 D33 1.07221 -0.00013 -0.00057 -0.01430 -0.01529 1.05691 D34 3.13300 -0.00011 -0.00003 -0.00385 -0.00294 3.13006 D35 0.00905 -0.00015 -0.00007 -0.00699 -0.00683 0.00222 D36 0.00731 -0.00014 -0.00003 -0.01051 -0.01061 -0.00330 D37 -3.11664 -0.00019 -0.00008 -0.01365 -0.01450 -3.13114 D38 2.48248 -0.00013 0.00105 -0.09747 -0.09524 2.38725 D39 -0.66585 -0.00015 0.00103 -0.10107 -0.09865 -0.76451 D40 -0.64253 -0.00017 0.00101 -0.10046 -0.09893 -0.74146 D41 2.49232 -0.00020 0.00099 -0.10406 -0.10235 2.38997 D42 -0.38578 -0.00003 -0.00049 0.12215 0.12282 -0.26296 D43 -0.00947 0.00005 0.00008 0.00091 -0.00035 -0.00982 D44 -3.13713 -0.00017 0.00001 0.00194 0.00309 -3.13404 D45 2.74863 -0.00006 -0.00050 0.11829 0.11916 2.86779 D46 3.12494 0.00002 0.00006 -0.00294 -0.00401 3.12093 D47 -0.00272 -0.00020 0.00000 -0.00192 -0.00057 -0.00329 Item Value Threshold Converged? Maximum Force 0.002905 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.289123 0.001800 NO RMS Displacement 0.066911 0.001200 NO Predicted change in Energy=-8.798316D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720149 0.611662 -0.428025 2 1 0 -3.491464 1.273386 -0.057614 3 1 0 -2.201206 1.026415 -1.282305 4 6 0 -2.440861 -0.577180 0.094329 5 1 0 -1.665917 -1.232736 -0.282612 6 1 0 -2.962706 -0.998029 0.948596 7 6 0 1.087861 -1.562205 0.267570 8 1 0 0.462566 -1.296310 1.110318 9 1 0 1.015745 -2.602246 -0.014643 10 6 0 1.873982 -0.680757 -0.347725 11 1 0 2.509420 -0.964003 -1.191787 12 6 0 1.970404 0.728594 0.056622 13 1 0 2.987090 1.131030 0.078184 14 6 0 0.911452 1.479331 0.365575 15 1 0 -0.123590 1.117088 0.337428 16 1 0 1.002181 2.516090 0.654154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081670 0.000000 3 H 1.082181 1.796003 0.000000 4 C 1.328233 2.133413 2.126987 0.000000 5 H 2.129403 3.108681 2.527783 1.082763 0.000000 6 H 2.131907 2.539954 3.107278 1.085914 1.803504 7 C 4.439650 5.395974 4.463298 3.667719 2.827462 8 H 4.017030 4.858164 4.267948 3.158998 2.544550 9 H 4.945401 5.944519 5.012277 4.007604 3.023024 10 C 4.773136 5.717591 4.516086 4.338664 3.583267 11 H 5.514929 6.504065 5.114680 5.129230 4.281618 12 C 4.716974 5.490159 4.391328 4.600622 4.145447 13 H 5.753135 6.481540 5.364727 5.690421 5.231447 14 C 3.817221 4.427999 3.550955 3.942184 3.797142 15 H 2.753814 3.394564 2.635953 2.880865 2.878349 16 H 4.318992 4.716330 4.028734 4.662216 4.695740 6 7 8 9 10 6 H 0.000000 7 C 4.145985 0.000000 8 H 3.442037 1.082552 0.000000 9 H 4.396523 1.080061 1.810252 0.000000 10 C 5.017436 1.331737 2.120587 2.130642 0.000000 11 H 5.875931 2.123298 3.098342 2.510094 1.093824 12 C 5.302115 2.463968 2.735706 3.465682 1.469375 13 H 6.378917 3.300977 3.651096 4.222816 2.168635 14 C 4.635335 3.048223 2.908664 4.100575 2.470069 15 H 3.592746 2.941276 2.601044 3.905827 2.773440 16 H 5.306228 4.097471 3.877327 5.161863 3.461737 11 12 13 14 15 11 H 0.000000 12 C 2.171163 0.000000 13 H 2.496029 1.093650 0.000000 14 C 3.308891 1.334330 2.124189 0.000000 15 H 3.688113 2.148160 3.121495 1.096962 0.000000 16 H 4.217856 2.118877 2.487970 1.079990 1.823426 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 -2.786926 0.511649 -0.359250 2 1 0 -3.569712 1.150094 0.027589 3 1 0 -2.308188 0.935059 -1.232548 4 6 0 -2.450924 -0.661153 0.165953 5 1 0 -1.664921 -1.293378 -0.227580 6 1 0 -2.932349 -1.090756 1.039384 7 6 0 1.113701 -1.521153 0.243501 8 1 0 0.504544 -1.268181 1.101901 9 1 0 1.069783 -2.566015 -0.026435 10 6 0 1.850023 -0.619536 -0.403367 11 1 0 2.469882 -0.889511 -1.263216 12 6 0 1.908881 0.796535 -0.015629 13 1 0 2.911042 1.234239 -0.028216 14 6 0 0.833834 1.513293 0.317492 15 1 0 -0.188266 1.115048 0.323658 16 1 0 0.896647 2.555588 0.593268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5496328 1.5242631 1.2055025 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 130.0174053535 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000302 -0.000447 -0.004978 Ang= 0.57 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) = 0.709943080780E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0034 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 0.000274324 -0.001010524 -0.000143423 2 1 -0.000100303 -0.001021445 0.000868129 3 1 0.000535893 -0.000477264 -0.000141566 4 6 -0.001361346 0.000673182 0.001613083 5 1 -0.000017329 0.000529871 -0.000610780 6 1 0.000630318 0.001405280 -0.001707409 7 6 -0.001836584 -0.002268476 0.001229313 8 1 -0.000293228 -0.001123067 0.000211084 9 1 0.000213235 0.000407269 0.000067251 10 6 0.001953204 0.000210308 -0.001523995 11 1 -0.000200148 0.000282278 0.000344593 12 6 -0.001769875 0.000999706 -0.000231411 13 1 -0.000432610 -0.000155229 0.000096836 14 6 -0.003361240 -0.000660716 -0.000923309 15 1 0.007236411 0.002100786 0.000564069 16 1 -0.001470723 0.000108041 0.000287533 ------------------------------------------------------------------- Cartesian Forces: Max 0.007236411 RMS 0.001504955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004759896 RMS 0.000850470 Search for a local minimum. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 DE= 1.93D-04 DEPred=-8.80D-05 R=-2.19D+00 Trust test=-2.19D+00 RLast= 5.74D-01 DXMaxT set to 2.30D-01 ITU= -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 ITU= -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00027 0.00037 0.00323 0.00685 Eigenvalues --- 0.00806 0.01027 0.01239 0.01511 0.01672 Eigenvalues --- 0.01801 0.01877 0.02001 0.02076 0.02337 Eigenvalues --- 0.02534 0.02738 0.03182 0.03919 0.04372 Eigenvalues --- 0.04997 0.05520 0.05724 0.06957 0.08390 Eigenvalues --- 0.10554 0.10621 0.11098 0.20561 0.21416 Eigenvalues --- 0.25984 0.26889 0.27017 0.27101 0.27543 Eigenvalues --- 0.27790 0.27809 0.36880 0.41723 0.68090 Eigenvalues --- 0.73158 0.83988 Eigenvalue 1 is 3.81D-05 Eigenvector: D14 R9 R5 D13 A7 1 -0.29658 0.29241 0.25733 -0.21815 0.21147 D10 D8 D45 A4 D7 1 -0.20516 0.20455 -0.19052 -0.19015 0.18892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 RFO step: Lambda=-1.77954809D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.28800 0.71200 Iteration 1 RMS(Cart)= 0.19214092 RMS(Int)= 0.48947771 Iteration 2 RMS(Cart)= 0.14357687 RMS(Int)= 0.37362908 Iteration 3 RMS(Cart)= 0.12329914 RMS(Int)= 0.27950592 Iteration 4 RMS(Cart)= 0.10181384 RMS(Int)= 0.21221955 Iteration 5 RMS(Cart)= 0.08064446 RMS(Int)= 0.17791416 Iteration 6 RMS(Cart)= 0.04411995 RMS(Int)= 0.17103322 Iteration 7 RMS(Cart)= 0.02391942 RMS(Int)= 0.17094146 Iteration 8 RMS(Cart)= 0.01523905 RMS(Int)= 0.17186197 Iteration 9 RMS(Cart)= 0.01111471 RMS(Int)= 0.17287758 Iteration 10 RMS(Cart)= 0.00853173 RMS(Int)= 0.17371606 Iteration 11 RMS(Cart)= 0.00638322 RMS(Int)= 0.17440952 Iteration 12 RMS(Cart)= 0.00468664 RMS(Int)= 0.17495917 Iteration 13 RMS(Cart)= 0.00296217 RMS(Int)= 0.17533767 Iteration 14 RMS(Cart)= 0.00193635 RMS(Int)= 0.17559466 Iteration 15 RMS(Cart)= 0.00129851 RMS(Int)= 0.17577168 Iteration 16 RMS(Cart)= 0.00098676 RMS(Int)= 0.17590833 Iteration 17 RMS(Cart)= 0.00080821 RMS(Int)= 0.17602382 Iteration 18 RMS(Cart)= 0.00070202 RMS(Int)= 0.17612765 Iteration 19 RMS(Cart)= 0.00063560 RMS(Int)= 0.17622458 Iteration 20 RMS(Cart)= 0.00059090 RMS(Int)= 0.17631702 Iteration 21 RMS(Cart)= 0.00055811 RMS(Int)= 0.17640623 Iteration 22 RMS(Cart)= 0.00053195 RMS(Int)= 0.17649284 Iteration 23 RMS(Cart)= 0.00050964 RMS(Int)= 0.17657722 Iteration 24 RMS(Cart)= 0.00048970 RMS(Int)= 0.17665954 Iteration 25 RMS(Cart)= 0.00047133 RMS(Int)= 0.17673993 Iteration 26 RMS(Cart)= 0.00045410 RMS(Int)= 0.17681843 Iteration 27 RMS(Cart)= 0.00043776 RMS(Int)= 0.17689508 Iteration 28 RMS(Cart)= 0.00042217 RMS(Int)= 0.17696993 Iteration 29 RMS(Cart)= 0.00040723 RMS(Int)= 0.17704297 Iteration 30 RMS(Cart)= 0.00039288 RMS(Int)= 0.17711423 Iteration 31 RMS(Cart)= 0.00037908 RMS(Int)= 0.17718373 Iteration 32 RMS(Cart)= 0.00036579 RMS(Int)= 0.17725148 Iteration 33 RMS(Cart)= 0.00035298 RMS(Int)= 0.17731749 Iteration 34 RMS(Cart)= 0.00034064 RMS(Int)= 0.17738180 Iteration 35 RMS(Cart)= 0.00032874 RMS(Int)= 0.17744441 Iteration 36 RMS(Cart)= 0.00031723 RMS(Int)= 0.17750535 Iteration 37 RMS(Cart)= 0.00030601 RMS(Int)= 0.17756462 Iteration 38 RMS(Cart)= 0.00029531 RMS(Int)= 0.17762227 Iteration 39 RMS(Cart)= 0.00028503 RMS(Int)= 0.17767832 Iteration 40 RMS(Cart)= 0.00027512 RMS(Int)= 0.17773282 Iteration 41 RMS(Cart)= 0.00026557 RMS(Int)= 0.17778578 Iteration 42 RMS(Cart)= 0.00025635 RMS(Int)= 0.17783724 Iteration 43 RMS(Cart)= 0.00024746 RMS(Int)= 0.17788723 Iteration 44 RMS(Cart)= 0.00023888 RMS(Int)= 0.17793578 Iteration 45 RMS(Cart)= 0.00023059 RMS(Int)= 0.17798291 Iteration 46 RMS(Cart)= 0.00022260 RMS(Int)= 0.17802867 Iteration 47 RMS(Cart)= 0.00021488 RMS(Int)= 0.17807308 Iteration 48 RMS(Cart)= 0.00020744 RMS(Int)= 0.17811616 Iteration 49 RMS(Cart)= 0.00020025 RMS(Int)= 0.17815796 Iteration 50 RMS(Cart)= 0.00019331 RMS(Int)= 0.17819850 Iteration 51 RMS(Cart)= 0.00018661 RMS(Int)= 0.17823782 Iteration 52 RMS(Cart)= 0.00018015 RMS(Int)= 0.17827594 Iteration 53 RMS(Cart)= 0.00017391 RMS(Int)= 0.17831289 Iteration 54 RMS(Cart)= 0.00016789 RMS(Int)= 0.17834870 Iteration 55 RMS(Cart)= 0.00016207 RMS(Int)= 0.17838341 Iteration 56 RMS(Cart)= 0.00015646 RMS(Int)= 0.17841704 Iteration 57 RMS(Cart)= 0.00015105 RMS(Int)= 0.17844962 Iteration 58 RMS(Cart)= 0.00014582 RMS(Int)= 0.17848119 Iteration 59 RMS(Cart)= 0.00014077 RMS(Int)= 0.17851176 Iteration 60 RMS(Cart)= 0.00013590 RMS(Int)= 0.17854136 Iteration 61 RMS(Cart)= 0.00013119 RMS(Int)= 0.17857003 Iteration 62 RMS(Cart)= 0.00012665 RMS(Int)= 0.17859779 Iteration 63 RMS(Cart)= 0.00012227 RMS(Int)= 0.17862466 Iteration 64 RMS(Cart)= 0.00011804 RMS(Int)= 0.17865067 Iteration 65 RMS(Cart)= 0.00011395 RMS(Int)= 0.17867585 Iteration 66 RMS(Cart)= 0.00011001 RMS(Int)= 0.17870022 Iteration 67 RMS(Cart)= 0.00010620 RMS(Int)= 0.17872380 Iteration 68 RMS(Cart)= 0.00010253 RMS(Int)= 0.17874662 Iteration 69 RMS(Cart)= 0.00009898 RMS(Int)= 0.17876870 Iteration 70 RMS(Cart)= 0.00009556 RMS(Int)= 0.17879006 Iteration 71 RMS(Cart)= 0.00009225 RMS(Int)= 0.17881073 Iteration 72 RMS(Cart)= 0.00008906 RMS(Int)= 0.17883072 Iteration 73 RMS(Cart)= 0.00008598 RMS(Int)= 0.17885006 Iteration 74 RMS(Cart)= 0.00008301 RMS(Int)= 0.17886876 Iteration 75 RMS(Cart)= 0.00008014 RMS(Int)= 0.17888685 Iteration 76 RMS(Cart)= 0.00007736 RMS(Int)= 0.17890434 Iteration 77 RMS(Cart)= 0.00007469 RMS(Int)= 0.17892126 Iteration 78 RMS(Cart)= 0.00007211 RMS(Int)= 0.17893761 Iteration 79 RMS(Cart)= 0.00006961 RMS(Int)= 0.17895343 Iteration 80 RMS(Cart)= 0.00006720 RMS(Int)= 0.17896872 Iteration 81 RMS(Cart)= 0.00006488 RMS(Int)= 0.17898350 Iteration 82 RMS(Cart)= 0.00006264 RMS(Int)= 0.17899780 Iteration 83 RMS(Cart)= 0.00006047 RMS(Int)= 0.17901161 Iteration 84 RMS(Cart)= 0.00005838 RMS(Int)= 0.17902497 Iteration 85 RMS(Cart)= 0.00005636 RMS(Int)= 0.17903788 Iteration 86 RMS(Cart)= 0.00005441 RMS(Int)= 0.17905036 Iteration 87 RMS(Cart)= 0.00005253 RMS(Int)= 0.17906242 Iteration 88 RMS(Cart)= 0.00005072 RMS(Int)= 0.17907408 Iteration 89 RMS(Cart)= 0.00004896 RMS(Int)= 0.17908534 Iteration 90 RMS(Cart)= 0.00004727 RMS(Int)= 0.17909623 Iteration 91 RMS(Cart)= 0.00004564 RMS(Int)= 0.17910675 Iteration 92 RMS(Cart)= 0.00004406 RMS(Int)= 0.17911692 Iteration 93 RMS(Cart)= 0.00004254 RMS(Int)= 0.17912674 Iteration 94 RMS(Cart)= 0.00004107 RMS(Int)= 0.17913624 Iteration 95 RMS(Cart)= 0.00003965 RMS(Int)= 0.17914541 Iteration 96 RMS(Cart)= 0.00003828 RMS(Int)= 0.17915428 Iteration 97 RMS(Cart)= 0.00003695 RMS(Int)= 0.17916284 Iteration 98 RMS(Cart)= 0.00003567 RMS(Int)= 0.17917112 Iteration 99 RMS(Cart)= 0.00003444 RMS(Int)= 0.17917911 Iteration100 RMS(Cart)= 0.00003325 RMS(Int)= 0.17918684 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 2.71D+00 DCOld= 1.00D+10 DXMaxT= 2.30D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.18971400 RMS(Int)= 0.42995621 Iteration 2 RMS(Cart)= 0.14138181 RMS(Int)= 0.31572232 Iteration 3 RMS(Cart)= 0.12114569 RMS(Int)= 0.22523395 Iteration 4 RMS(Cart)= 0.09276572 RMS(Int)= 0.16685685 Iteration 5 RMS(Cart)= 0.06500737 RMS(Int)= 0.14709787 Iteration 6 RMS(Cart)= 0.02854472 RMS(Int)= 0.14587760 Iteration 7 RMS(Cart)= 0.01613152 RMS(Int)= 0.14678396 Iteration 8 RMS(Cart)= 0.01108857 RMS(Int)= 0.14789672 Iteration 9 RMS(Cart)= 0.00796405 RMS(Int)= 0.14883111 Iteration 10 RMS(Cart)= 0.00384306 RMS(Int)= 0.14939953 Iteration 11 RMS(Cart)= 0.00222991 RMS(Int)= 0.14974548 Iteration 12 RMS(Cart)= 0.00143830 RMS(Int)= 0.14996850 Iteration 13 RMS(Cart)= 0.00103298 RMS(Int)= 0.15012676 Iteration 14 RMS(Cart)= 0.00082747 RMS(Int)= 0.15025174 Iteration 15 RMS(Cart)= 0.00071564 RMS(Int)= 0.15035940 Iteration 16 RMS(Cart)= 0.00064899 RMS(Int)= 0.15045776 Iteration 17 RMS(Cart)= 0.00060457 RMS(Int)= 0.15055077 Iteration 18 RMS(Cart)= 0.00057158 RMS(Int)= 0.15064038 Iteration 19 RMS(Cart)= 0.00054476 RMS(Int)= 0.15072751 Iteration 20 RMS(Cart)= 0.00052152 RMS(Int)= 0.15081260 Iteration 21 RMS(Cart)= 0.00050051 RMS(Int)= 0.15089584 Iteration 22 RMS(Cart)= 0.00048103 RMS(Int)= 0.15097730 Iteration 23 RMS(Cart)= 0.00046270 RMS(Int)= 0.15105700 Iteration 24 RMS(Cart)= 0.00044530 RMS(Int)= 0.15113496 Iteration 25 RMS(Cart)= 0.00042868 RMS(Int)= 0.15121115 Iteration 26 RMS(Cart)= 0.00041276 RMS(Int)= 0.15128556 Iteration 27 RMS(Cart)= 0.00039749 RMS(Int)= 0.15135820 Iteration 28 RMS(Cart)= 0.00038282 RMS(Int)= 0.15142906 Iteration 29 RMS(Cart)= 0.00036871 RMS(Int)= 0.15149814 Iteration 30 RMS(Cart)= 0.00035514 RMS(Int)= 0.15156544 Iteration 31 RMS(Cart)= 0.00034208 RMS(Int)= 0.15163098 Iteration 32 RMS(Cart)= 0.00032951 RMS(Int)= 0.15169477 Iteration 33 RMS(Cart)= 0.00031740 RMS(Int)= 0.15175682 Iteration 34 RMS(Cart)= 0.00030574 RMS(Int)= 0.15181716 Iteration 35 RMS(Cart)= 0.00029452 RMS(Int)= 0.15187581 Iteration 36 RMS(Cart)= 0.00028370 RMS(Int)= 0.15193279 Iteration 37 RMS(Cart)= 0.00027329 RMS(Int)= 0.15198813 Iteration 38 RMS(Cart)= 0.00026326 RMS(Int)= 0.15204185 Iteration 39 RMS(Cart)= 0.00025360 RMS(Int)= 0.15209399 Iteration 40 RMS(Cart)= 0.00024430 RMS(Int)= 0.15214457 Iteration 41 RMS(Cart)= 0.00023533 RMS(Int)= 0.15219362 Iteration 42 RMS(Cart)= 0.00022670 RMS(Int)= 0.15224119 Iteration 43 RMS(Cart)= 0.00021838 RMS(Int)= 0.15228729 Iteration 44 RMS(Cart)= 0.00021037 RMS(Int)= 0.15233197 Iteration 45 RMS(Cart)= 0.00020265 RMS(Int)= 0.15237525 Iteration 46 RMS(Cart)= 0.00019522 RMS(Int)= 0.15241717 Iteration 47 RMS(Cart)= 0.00018806 RMS(Int)= 0.15245776 Iteration 48 RMS(Cart)= 0.00018116 RMS(Int)= 0.15249707 Iteration 49 RMS(Cart)= 0.00017452 RMS(Int)= 0.15253511 Iteration 50 RMS(Cart)= 0.00016812 RMS(Int)= 0.15257192 Iteration 51 RMS(Cart)= 0.00016196 RMS(Int)= 0.15260754 Iteration 52 RMS(Cart)= 0.00015602 RMS(Int)= 0.15264200 Iteration 53 RMS(Cart)= 0.00015030 RMS(Int)= 0.15267532 Iteration 54 RMS(Cart)= 0.00014479 RMS(Int)= 0.15270755 Iteration 55 RMS(Cart)= 0.00013948 RMS(Int)= 0.15273872 Iteration 56 RMS(Cart)= 0.00013436 RMS(Int)= 0.15276884 Iteration 57 RMS(Cart)= 0.00012944 RMS(Int)= 0.15279796 Iteration 58 RMS(Cart)= 0.00012469 RMS(Int)= 0.15282611 Iteration 59 RMS(Cart)= 0.00012012 RMS(Int)= 0.15285331 Iteration 60 RMS(Cart)= 0.00011572 RMS(Int)= 0.15287959 Iteration 61 RMS(Cart)= 0.00011148 RMS(Int)= 0.15290498 Iteration 62 RMS(Cart)= 0.00010739 RMS(Int)= 0.15292951 Iteration 63 RMS(Cart)= 0.00010345 RMS(Int)= 0.15295320 Iteration 64 RMS(Cart)= 0.00009966 RMS(Int)= 0.15297609 Iteration 65 RMS(Cart)= 0.00009601 RMS(Int)= 0.15299818 Iteration 66 RMS(Cart)= 0.00009249 RMS(Int)= 0.15301952 Iteration 67 RMS(Cart)= 0.00008910 RMS(Int)= 0.15304012 Iteration 68 RMS(Cart)= 0.00008583 RMS(Int)= 0.15306002 Iteration 69 RMS(Cart)= 0.00008269 RMS(Int)= 0.15307922 Iteration 70 RMS(Cart)= 0.00007966 RMS(Int)= 0.15309775 Iteration 71 RMS(Cart)= 0.00007674 RMS(Int)= 0.15311564 Iteration 72 RMS(Cart)= 0.00007393 RMS(Int)= 0.15313291 Iteration 73 RMS(Cart)= 0.00007122 RMS(Int)= 0.15314958 Iteration 74 RMS(Cart)= 0.00006861 RMS(Int)= 0.15316566 Iteration 75 RMS(Cart)= 0.00006609 RMS(Int)= 0.15318118 Iteration 76 RMS(Cart)= 0.00006367 RMS(Int)= 0.15319615 Iteration 77 RMS(Cart)= 0.00006134 RMS(Int)= 0.15321059 Iteration 78 RMS(Cart)= 0.00005909 RMS(Int)= 0.15322453 Iteration 79 RMS(Cart)= 0.00005693 RMS(Int)= 0.15323798 Iteration 80 RMS(Cart)= 0.00005484 RMS(Int)= 0.15325095 Iteration 81 RMS(Cart)= 0.00005283 RMS(Int)= 0.15326346 Iteration 82 RMS(Cart)= 0.00005089 RMS(Int)= 0.15327553 Iteration 83 RMS(Cart)= 0.00004903 RMS(Int)= 0.15328717 Iteration 84 RMS(Cart)= 0.00004723 RMS(Int)= 0.15329839 Iteration 85 RMS(Cart)= 0.00004550 RMS(Int)= 0.15330922 Iteration 86 RMS(Cart)= 0.00004383 RMS(Int)= 0.15331966 Iteration 87 RMS(Cart)= 0.00004223 RMS(Int)= 0.15332973 Iteration 88 RMS(Cart)= 0.00004068 RMS(Int)= 0.15333944 Iteration 89 RMS(Cart)= 0.00003919 RMS(Int)= 0.15334881 Iteration 90 RMS(Cart)= 0.00003776 RMS(Int)= 0.15335784 Iteration 91 RMS(Cart)= 0.00003637 RMS(Int)= 0.15336654 Iteration 92 RMS(Cart)= 0.00003504 RMS(Int)= 0.15337494 Iteration 93 RMS(Cart)= 0.00003376 RMS(Int)= 0.15338303 Iteration 94 RMS(Cart)= 0.00003252 RMS(Int)= 0.15339083 Iteration 95 RMS(Cart)= 0.00003133 RMS(Int)= 0.15339835 Iteration 96 RMS(Cart)= 0.00003018 RMS(Int)= 0.15340561 Iteration 97 RMS(Cart)= 0.00002907 RMS(Int)= 0.15341260 Iteration 98 RMS(Cart)= 0.00002801 RMS(Int)= 0.15341934 Iteration 99 RMS(Cart)= 0.00002698 RMS(Int)= 0.15342584 Iteration100 RMS(Cart)= 0.00002599 RMS(Int)= 0.15343210 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 2.55D+00 DCOld= 1.00D+10 DXMaxT= 2.30D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.18694192 RMS(Int)= 0.37060197 Iteration 2 RMS(Cart)= 0.13932055 RMS(Int)= 0.25843029 Iteration 3 RMS(Cart)= 0.11218797 RMS(Int)= 0.17341151 Iteration 4 RMS(Cart)= 0.08509063 RMS(Int)= 0.12826439 Iteration 5 RMS(Cart)= 0.04210896 RMS(Int)= 0.12164289 Iteration 6 RMS(Cart)= 0.01951598 RMS(Int)= 0.12227945 Iteration 7 RMS(Cart)= 0.01089842 RMS(Int)= 0.12327647 Iteration 8 RMS(Cart)= 0.00506254 RMS(Int)= 0.12396120 Iteration 9 RMS(Cart)= 0.00282410 RMS(Int)= 0.12438850 Iteration 10 RMS(Cart)= 0.00167795 RMS(Int)= 0.12465638 Iteration 11 RMS(Cart)= 0.00111354 RMS(Int)= 0.12483604 Iteration 12 RMS(Cart)= 0.00084142 RMS(Int)= 0.12496844 Iteration 13 RMS(Cart)= 0.00070751 RMS(Int)= 0.12507593 Iteration 14 RMS(Cart)= 0.00063488 RMS(Int)= 0.12517014 Iteration 15 RMS(Cart)= 0.00058934 RMS(Int)= 0.12525706 Iteration 16 RMS(Cart)= 0.00055636 RMS(Int)= 0.12533972 Iteration 17 RMS(Cart)= 0.00052968 RMS(Int)= 0.12541961 Iteration 18 RMS(Cart)= 0.00050645 RMS(Int)= 0.12549745 Iteration 19 RMS(Cart)= 0.00048533 RMS(Int)= 0.12557357 Iteration 20 RMS(Cart)= 0.00046563 RMS(Int)= 0.12564809 Iteration 21 RMS(Cart)= 0.00044702 RMS(Int)= 0.12572106 Iteration 22 RMS(Cart)= 0.00042929 RMS(Int)= 0.12579248 Iteration 23 RMS(Cart)= 0.00041233 RMS(Int)= 0.12586232 Iteration 24 RMS(Cart)= 0.00039608 RMS(Int)= 0.12593056 Iteration 25 RMS(Cart)= 0.00038050 RMS(Int)= 0.12599719 Iteration 26 RMS(Cart)= 0.00036553 RMS(Int)= 0.12606218 Iteration 27 RMS(Cart)= 0.00035116 RMS(Int)= 0.12612552 Iteration 28 RMS(Cart)= 0.00033736 RMS(Int)= 0.12618721 Iteration 29 RMS(Cart)= 0.00032410 RMS(Int)= 0.12624725 Iteration 30 RMS(Cart)= 0.00031136 RMS(Int)= 0.12630564 Iteration 31 RMS(Cart)= 0.00029912 RMS(Int)= 0.12636240 Iteration 32 RMS(Cart)= 0.00028737 RMS(Int)= 0.12641752 Iteration 33 RMS(Cart)= 0.00027607 RMS(Int)= 0.12647104 Iteration 34 RMS(Cart)= 0.00026523 RMS(Int)= 0.12652297 Iteration 35 RMS(Cart)= 0.00025480 RMS(Int)= 0.12657333 Iteration 36 RMS(Cart)= 0.00024479 RMS(Int)= 0.12662215 Iteration 37 RMS(Cart)= 0.00023517 RMS(Int)= 0.12666945 Iteration 38 RMS(Cart)= 0.00022593 RMS(Int)= 0.12671527 Iteration 39 RMS(Cart)= 0.00021705 RMS(Int)= 0.12675962 Iteration 40 RMS(Cart)= 0.00020852 RMS(Int)= 0.12680255 Iteration 41 RMS(Cart)= 0.00020033 RMS(Int)= 0.12684409 Iteration 42 RMS(Cart)= 0.00019246 RMS(Int)= 0.12688426 Iteration 43 RMS(Cart)= 0.00018489 RMS(Int)= 0.12692310 Iteration 44 RMS(Cart)= 0.00017763 RMS(Int)= 0.12696064 Iteration 45 RMS(Cart)= 0.00017065 RMS(Int)= 0.12699691 Iteration 46 RMS(Cart)= 0.00016394 RMS(Int)= 0.12703196 Iteration 47 RMS(Cart)= 0.00015750 RMS(Int)= 0.12706580 Iteration 48 RMS(Cart)= 0.00015131 RMS(Int)= 0.12709848 Iteration 49 RMS(Cart)= 0.00014537 RMS(Int)= 0.12713003 Iteration 50 RMS(Cart)= 0.00013965 RMS(Int)= 0.12716048 Iteration 51 RMS(Cart)= 0.00013417 RMS(Int)= 0.12718986 Iteration 52 RMS(Cart)= 0.00012890 RMS(Int)= 0.12721821 Iteration 53 RMS(Cart)= 0.00012383 RMS(Int)= 0.12724555 Iteration 54 RMS(Cart)= 0.00011896 RMS(Int)= 0.12727192 Iteration 55 RMS(Cart)= 0.00011429 RMS(Int)= 0.12729735 Iteration 56 RMS(Cart)= 0.00010980 RMS(Int)= 0.12732187 Iteration 57 RMS(Cart)= 0.00010549 RMS(Int)= 0.12734550 Iteration 58 RMS(Cart)= 0.00010134 RMS(Int)= 0.12736828 Iteration 59 RMS(Cart)= 0.00009736 RMS(Int)= 0.12739022 Iteration 60 RMS(Cart)= 0.00009353 RMS(Int)= 0.12741137 Iteration 61 RMS(Cart)= 0.00008986 RMS(Int)= 0.12743175 Iteration 62 RMS(Cart)= 0.00008633 RMS(Int)= 0.12745138 Iteration 63 RMS(Cart)= 0.00008294 RMS(Int)= 0.12747029 Iteration 64 RMS(Cart)= 0.00007968 RMS(Int)= 0.12748849 Iteration 65 RMS(Cart)= 0.00007655 RMS(Int)= 0.12750603 Iteration 66 RMS(Cart)= 0.00007354 RMS(Int)= 0.12752292 Iteration 67 RMS(Cart)= 0.00007065 RMS(Int)= 0.12753917 Iteration 68 RMS(Cart)= 0.00006787 RMS(Int)= 0.12755482 Iteration 69 RMS(Cart)= 0.00006521 RMS(Int)= 0.12756989 Iteration 70 RMS(Cart)= 0.00006264 RMS(Int)= 0.12758439 Iteration 71 RMS(Cart)= 0.00006018 RMS(Int)= 0.12759835 Iteration 72 RMS(Cart)= 0.00005782 RMS(Int)= 0.12761178 Iteration 73 RMS(Cart)= 0.00005555 RMS(Int)= 0.12762471 Iteration 74 RMS(Cart)= 0.00005336 RMS(Int)= 0.12763715 Iteration 75 RMS(Cart)= 0.00005127 RMS(Int)= 0.12764912 Iteration 76 RMS(Cart)= 0.00004925 RMS(Int)= 0.12766064 Iteration 77 RMS(Cart)= 0.00004732 RMS(Int)= 0.12767172 Iteration 78 RMS(Cart)= 0.00004546 RMS(Int)= 0.12768238 Iteration 79 RMS(Cart)= 0.00004367 RMS(Int)= 0.12769263 Iteration 80 RMS(Cart)= 0.00004196 RMS(Int)= 0.12770250 Iteration 81 RMS(Cart)= 0.00004031 RMS(Int)= 0.12771199 Iteration 82 RMS(Cart)= 0.00003872 RMS(Int)= 0.12772111 Iteration 83 RMS(Cart)= 0.00003720 RMS(Int)= 0.12772989 Iteration 84 RMS(Cart)= 0.00003574 RMS(Int)= 0.12773833 Iteration 85 RMS(Cart)= 0.00003434 RMS(Int)= 0.12774645 Iteration 86 RMS(Cart)= 0.00003299 RMS(Int)= 0.12775426 Iteration 87 RMS(Cart)= 0.00003169 RMS(Int)= 0.12776176 Iteration 88 RMS(Cart)= 0.00003045 RMS(Int)= 0.12776898 Iteration 89 RMS(Cart)= 0.00002925 RMS(Int)= 0.12777592 Iteration 90 RMS(Cart)= 0.00002810 RMS(Int)= 0.12778260 Iteration 91 RMS(Cart)= 0.00002700 RMS(Int)= 0.12778901 Iteration 92 RMS(Cart)= 0.00002594 RMS(Int)= 0.12779518 Iteration 93 RMS(Cart)= 0.00002492 RMS(Int)= 0.12780112 Iteration 94 RMS(Cart)= 0.00002394 RMS(Int)= 0.12780682 Iteration 95 RMS(Cart)= 0.00002300 RMS(Int)= 0.12781230 Iteration 96 RMS(Cart)= 0.00002209 RMS(Int)= 0.12781757 Iteration 97 RMS(Cart)= 0.00002123 RMS(Int)= 0.12782264 Iteration 98 RMS(Cart)= 0.00002039 RMS(Int)= 0.12782751 Iteration 99 RMS(Cart)= 0.00001959 RMS(Int)= 0.12783219 Iteration100 RMS(Cart)= 0.00001882 RMS(Int)= 0.12783669 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 2.38D+00 DCOld= 1.00D+10 DXMaxT= 2.30D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.18363955 RMS(Int)= 0.31165080 Iteration 2 RMS(Cart)= 0.13504941 RMS(Int)= 0.20219082 Iteration 3 RMS(Cart)= 0.10358923 RMS(Int)= 0.12492974 Iteration 4 RMS(Cart)= 0.06833490 RMS(Int)= 0.09921067 Iteration 5 RMS(Cart)= 0.02253830 RMS(Int)= 0.09886836 Iteration 6 RMS(Cart)= 0.00757003 RMS(Int)= 0.09950545 Iteration 7 RMS(Cart)= 0.00382279 RMS(Int)= 0.09995351 Iteration 8 RMS(Cart)= 0.00214098 RMS(Int)= 0.10022601 Iteration 9 RMS(Cart)= 0.00129861 RMS(Int)= 0.10039435 Iteration 10 RMS(Cart)= 0.00088859 RMS(Int)= 0.10050562 Iteration 11 RMS(Cart)= 0.00069417 RMS(Int)= 0.10058752 Iteration 12 RMS(Cart)= 0.00059696 RMS(Int)= 0.10065447 Iteration 13 RMS(Cart)= 0.00054224 RMS(Int)= 0.10071391 Iteration 14 RMS(Cart)= 0.00050611 RMS(Int)= 0.10076953 Iteration 15 RMS(Cart)= 0.00047879 RMS(Int)= 0.10082312 Iteration 16 RMS(Cart)= 0.00045589 RMS(Int)= 0.10087544 Iteration 17 RMS(Cart)= 0.00043567 RMS(Int)= 0.10092688 Iteration 18 RMS(Cart)= 0.00041700 RMS(Int)= 0.10097759 Iteration 19 RMS(Cart)= 0.00039947 RMS(Int)= 0.10102759 Iteration 20 RMS(Cart)= 0.00038286 RMS(Int)= 0.10107685 Iteration 21 RMS(Cart)= 0.00036702 RMS(Int)= 0.10112531 Iteration 22 RMS(Cart)= 0.00035189 RMS(Int)= 0.10117293 Iteration 23 RMS(Cart)= 0.00033740 RMS(Int)= 0.10121965 Iteration 24 RMS(Cart)= 0.00032352 RMS(Int)= 0.10126542 Iteration 25 RMS(Cart)= 0.00031022 RMS(Int)= 0.10131020 Iteration 26 RMS(Cart)= 0.00029746 RMS(Int)= 0.10135397 Iteration 27 RMS(Cart)= 0.00028523 RMS(Int)= 0.10139669 Iteration 28 RMS(Cart)= 0.00027351 RMS(Int)= 0.10143835 Iteration 29 RMS(Cart)= 0.00026227 RMS(Int)= 0.10147894 Iteration 30 RMS(Cart)= 0.00025148 RMS(Int)= 0.10151844 Iteration 31 RMS(Cart)= 0.00024115 RMS(Int)= 0.10155686 Iteration 32 RMS(Cart)= 0.00023123 RMS(Int)= 0.10159420 Iteration 33 RMS(Cart)= 0.00022173 RMS(Int)= 0.10163045 Iteration 34 RMS(Cart)= 0.00021261 RMS(Int)= 0.10166563 Iteration 35 RMS(Cart)= 0.00020387 RMS(Int)= 0.10169975 Iteration 36 RMS(Cart)= 0.00019549 RMS(Int)= 0.10173281 Iteration 37 RMS(Cart)= 0.00018745 RMS(Int)= 0.10176484 Iteration 38 RMS(Cart)= 0.00017974 RMS(Int)= 0.10179585 Iteration 39 RMS(Cart)= 0.00017235 RMS(Int)= 0.10182586 Iteration 40 RMS(Cart)= 0.00016526 RMS(Int)= 0.10185488 Iteration 41 RMS(Cart)= 0.00015847 RMS(Int)= 0.10188294 Iteration 42 RMS(Cart)= 0.00015195 RMS(Int)= 0.10191006 Iteration 43 RMS(Cart)= 0.00014570 RMS(Int)= 0.10193626 Iteration 44 RMS(Cart)= 0.00013971 RMS(Int)= 0.10196156 Iteration 45 RMS(Cart)= 0.00013396 RMS(Int)= 0.10198598 Iteration 46 RMS(Cart)= 0.00012845 RMS(Int)= 0.10200955 Iteration 47 RMS(Cart)= 0.00012317 RMS(Int)= 0.10203228 Iteration 48 RMS(Cart)= 0.00011810 RMS(Int)= 0.10205421 Iteration 49 RMS(Cart)= 0.00011325 RMS(Int)= 0.10207536 Iteration 50 RMS(Cart)= 0.00010859 RMS(Int)= 0.10209574 Iteration 51 RMS(Cart)= 0.00010412 RMS(Int)= 0.10211538 Iteration 52 RMS(Cart)= 0.00009984 RMS(Int)= 0.10213430 Iteration 53 RMS(Cart)= 0.00009573 RMS(Int)= 0.10215253 Iteration 54 RMS(Cart)= 0.00009179 RMS(Int)= 0.10217009 Iteration 55 RMS(Cart)= 0.00008802 RMS(Int)= 0.10218699 Iteration 56 RMS(Cart)= 0.00008440 RMS(Int)= 0.10220327 Iteration 57 RMS(Cart)= 0.00008093 RMS(Int)= 0.10221893 Iteration 58 RMS(Cart)= 0.00007760 RMS(Int)= 0.10223401 Iteration 59 RMS(Cart)= 0.00007441 RMS(Int)= 0.10224851 Iteration 60 RMS(Cart)= 0.00007134 RMS(Int)= 0.10226246 Iteration 61 RMS(Cart)= 0.00006841 RMS(Int)= 0.10227589 Iteration 62 RMS(Cart)= 0.00006560 RMS(Int)= 0.10228880 Iteration 63 RMS(Cart)= 0.00006290 RMS(Int)= 0.10230121 Iteration 64 RMS(Cart)= 0.00006031 RMS(Int)= 0.10231315 Iteration 65 RMS(Cart)= 0.00005783 RMS(Int)= 0.10232462 Iteration 66 RMS(Cart)= 0.00005545 RMS(Int)= 0.10233565 Iteration 67 RMS(Cart)= 0.00005317 RMS(Int)= 0.10234625 Iteration 68 RMS(Cart)= 0.00005098 RMS(Int)= 0.10235644 Iteration 69 RMS(Cart)= 0.00004888 RMS(Int)= 0.10236624 Iteration 70 RMS(Cart)= 0.00004687 RMS(Int)= 0.10237565 Iteration 71 RMS(Cart)= 0.00004494 RMS(Int)= 0.10238469 Iteration 72 RMS(Cart)= 0.00004309 RMS(Int)= 0.10239337 Iteration 73 RMS(Cart)= 0.00004132 RMS(Int)= 0.10240171 Iteration 74 RMS(Cart)= 0.00003962 RMS(Int)= 0.10240973 Iteration 75 RMS(Cart)= 0.00003799 RMS(Int)= 0.10241743 Iteration 76 RMS(Cart)= 0.00003643 RMS(Int)= 0.10242482 Iteration 77 RMS(Cart)= 0.00003493 RMS(Int)= 0.10243192 Iteration 78 RMS(Cart)= 0.00003349 RMS(Int)= 0.10243874 Iteration 79 RMS(Cart)= 0.00003211 RMS(Int)= 0.10244528 Iteration 80 RMS(Cart)= 0.00003079 RMS(Int)= 0.10245157 Iteration 81 RMS(Cart)= 0.00002953 RMS(Int)= 0.10245760 Iteration 82 RMS(Cart)= 0.00002831 RMS(Int)= 0.10246340 Iteration 83 RMS(Cart)= 0.00002715 RMS(Int)= 0.10246896 Iteration 84 RMS(Cart)= 0.00002603 RMS(Int)= 0.10247430 Iteration 85 RMS(Cart)= 0.00002496 RMS(Int)= 0.10247942 Iteration 86 RMS(Cart)= 0.00002393 RMS(Int)= 0.10248434 Iteration 87 RMS(Cart)= 0.00002295 RMS(Int)= 0.10248907 Iteration 88 RMS(Cart)= 0.00002200 RMS(Int)= 0.10249360 Iteration 89 RMS(Cart)= 0.00002110 RMS(Int)= 0.10249795 Iteration 90 RMS(Cart)= 0.00002023 RMS(Int)= 0.10250212 Iteration 91 RMS(Cart)= 0.00001940 RMS(Int)= 0.10250613 Iteration 92 RMS(Cart)= 0.00001860 RMS(Int)= 0.10250997 Iteration 93 RMS(Cart)= 0.00001783 RMS(Int)= 0.10251366 Iteration 94 RMS(Cart)= 0.00001710 RMS(Int)= 0.10251720 Iteration 95 RMS(Cart)= 0.00001640 RMS(Int)= 0.10252060 Iteration 96 RMS(Cart)= 0.00001572 RMS(Int)= 0.10252385 Iteration 97 RMS(Cart)= 0.00001507 RMS(Int)= 0.10252698 Iteration 98 RMS(Cart)= 0.00001445 RMS(Int)= 0.10252998 Iteration 99 RMS(Cart)= 0.00001386 RMS(Int)= 0.10253286 Iteration100 RMS(Cart)= 0.00001329 RMS(Int)= 0.10253562 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 2.17D+00 DCOld= 1.00D+10 DXMaxT= 2.30D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.17946468 RMS(Int)= 0.25325203 Iteration 2 RMS(Cart)= 0.12633234 RMS(Int)= 0.14747087 Iteration 3 RMS(Cart)= 0.09318202 RMS(Int)= 0.08489489 Iteration 4 RMS(Cart)= 0.03873119 RMS(Int)= 0.07744388 Iteration 5 RMS(Cart)= 0.00660505 RMS(Int)= 0.07763848 Iteration 6 RMS(Cart)= 0.00307447 RMS(Int)= 0.07783328 Iteration 7 RMS(Cart)= 0.00175618 RMS(Int)= 0.07796761 Iteration 8 RMS(Cart)= 0.00108947 RMS(Int)= 0.07805326 Iteration 9 RMS(Cart)= 0.00079278 RMS(Int)= 0.07811336 Iteration 10 RMS(Cart)= 0.00065071 RMS(Int)= 0.07816047 Iteration 11 RMS(Cart)= 0.00057977 RMS(Int)= 0.07820198 Iteration 12 RMS(Cart)= 0.00053530 RMS(Int)= 0.07824136 Iteration 13 RMS(Cart)= 0.00050330 RMS(Int)= 0.07828028 Iteration 14 RMS(Cart)= 0.00047693 RMS(Int)= 0.07831941 Iteration 15 RMS(Cart)= 0.00045377 RMS(Int)= 0.07835897 Iteration 16 RMS(Cart)= 0.00043257 RMS(Int)= 0.07839893 Iteration 17 RMS(Cart)= 0.00041277 RMS(Int)= 0.07843918 Iteration 18 RMS(Cart)= 0.00039408 RMS(Int)= 0.07847958 Iteration 19 RMS(Cart)= 0.00037634 RMS(Int)= 0.07851995 Iteration 20 RMS(Cart)= 0.00035945 RMS(Int)= 0.07856017 Iteration 21 RMS(Cart)= 0.00034334 RMS(Int)= 0.07860009 Iteration 22 RMS(Cart)= 0.00032796 RMS(Int)= 0.07863960 Iteration 23 RMS(Cart)= 0.00031327 RMS(Int)= 0.07867859 Iteration 24 RMS(Cart)= 0.00029925 RMS(Int)= 0.07871698 Iteration 25 RMS(Cart)= 0.00028585 RMS(Int)= 0.07875470 Iteration 26 RMS(Cart)= 0.00027306 RMS(Int)= 0.07879168 Iteration 27 RMS(Cart)= 0.00026083 RMS(Int)= 0.07882786 Iteration 28 RMS(Cart)= 0.00024915 RMS(Int)= 0.07886322 Iteration 29 RMS(Cart)= 0.00023800 RMS(Int)= 0.07889771 Iteration 30 RMS(Cart)= 0.00022734 RMS(Int)= 0.07893131 Iteration 31 RMS(Cart)= 0.00021716 RMS(Int)= 0.07896401 Iteration 32 RMS(Cart)= 0.00020744 RMS(Int)= 0.07899578 Iteration 33 RMS(Cart)= 0.00019815 RMS(Int)= 0.07902663 Iteration 34 RMS(Cart)= 0.00018928 RMS(Int)= 0.07905654 Iteration 35 RMS(Cart)= 0.00015264 RMS(Int)= 0.07908006 Iteration 36 RMS(Cart)= 0.00011215 RMS(Int)= 0.07909673 Iteration 37 RMS(Cart)= 0.00007821 RMS(Int)= 0.07910855 Iteration 38 RMS(Cart)= 0.00005543 RMS(Int)= 0.07911694 Iteration 39 RMS(Cart)= 0.00003920 RMS(Int)= 0.07912289 Iteration 40 RMS(Cart)= 0.00002774 RMS(Int)= 0.07912710 Iteration 41 RMS(Cart)= 0.00001963 RMS(Int)= 0.07913009 Iteration 42 RMS(Cart)= 0.00001389 RMS(Int)= 0.07913220 Iteration 43 RMS(Cart)= 0.00000983 RMS(Int)= 0.07913370 Iteration 44 RMS(Cart)= 0.00000695 RMS(Int)= 0.07913476 Iteration 45 RMS(Cart)= 0.00000492 RMS(Int)= 0.07913551 Iteration 46 RMS(Cart)= 0.00000348 RMS(Int)= 0.07913604 Iteration 47 RMS(Cart)= 0.00000246 RMS(Int)= 0.07913641 Iteration 48 RMS(Cart)= 0.00000174 RMS(Int)= 0.07913668 Iteration 49 RMS(Cart)= 0.00000123 RMS(Int)= 0.07913687 Iteration 50 RMS(Cart)= 0.00000087 RMS(Int)= 0.07913700 ITry= 5 IFail=0 DXMaxC= 1.94D+00 DCOld= 1.00D+10 DXMaxT= 2.30D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04406 -0.00026 -0.00007 0.00664 0.00391 2.04797 R2 2.04503 0.00019 0.00002 0.00772 0.00464 2.04967 R3 2.51000 -0.00238 -0.00294 0.07293 0.02896 2.53895 R4 7.21350 -0.00187 -0.08409 0.70567 -0.05750 7.15600 R5 5.20395 0.00279 -0.01237 1.57305 1.12916 6.33312 R6 2.04613 -0.00012 -0.00003 -0.01078 -0.00650 2.03963 R7 2.05208 -0.00175 -0.00884 0.08766 0.03749 2.08957 R8 6.93098 -0.00037 -0.10499 0.94638 0.45128 7.38227 R9 5.96964 -0.00001 -0.08411 1.69980 1.01038 6.98002 R10 6.50451 -0.00034 -0.12937 0.17912 -0.10616 6.39835 R11 2.04573 -0.00018 -0.00688 0.38320 0.20730 2.25302 R12 2.04102 -0.00042 0.00019 -0.02086 -0.01233 2.02869 R13 2.51662 0.00287 0.00644 -0.16000 -0.09066 2.42596 R14 2.06703 -0.00046 0.00055 -0.03493 -0.02040 2.04663 R15 2.77672 0.00173 0.00029 0.07464 0.05818 2.83490 R16 2.06670 -0.00046 0.00038 -0.03041 -0.01786 2.04884 R17 2.52152 -0.00064 -0.00152 0.04285 0.04542 2.56694 R18 2.07296 -0.00476 -0.01737 -0.14818 0.02367 2.09663 R19 2.04088 0.00006 -0.00010 0.01212 0.00717 2.04805 A1 1.95823 0.00074 0.01036 0.18653 0.20160 2.15983 A2 2.16860 -0.00093 -0.00730 -0.28522 -0.15806 2.01054 A3 2.05800 -0.00029 -0.04092 -0.67997 -0.51411 1.54389 A4 2.05431 -0.00019 -0.05748 -1.14024 -0.70168 1.35263 A5 2.15634 0.00019 -0.00305 0.09747 -0.05349 2.10285 A6 1.18185 -0.00043 0.00349 0.70137 0.50096 1.68281 A7 1.26289 -0.00064 0.03280 1.21623 0.70402 1.96691 A8 1.49236 0.00102 0.02928 0.19986 0.12089 1.61325 A9 1.42700 0.00107 0.01703 0.09887 0.07574 1.50274 A10 2.15975 -0.00021 0.00102 -0.32271 -0.29866 1.86110 A11 2.15941 -0.00019 -0.00383 0.08060 -0.05152 2.10789 A12 2.05021 0.00002 -0.00829 -0.08398 -0.09011 1.96010 A13 2.12175 0.00010 -0.02453 -0.12443 -0.11803 2.00372 A14 1.96402 0.00040 0.00280 0.24091 0.29381 2.25782 A15 0.58313 0.00002 0.06210 0.68392 0.51991 1.10303 A16 0.81802 0.00004 0.07108 0.81711 0.57861 1.39663 A17 1.89769 0.00026 -0.02333 -0.62528 -0.46318 1.43452 A18 1.75385 0.00049 0.01039 -0.13912 -0.06884 1.68501 A19 1.94802 -0.00094 -0.00764 -0.50474 -0.33587 1.61216 A20 1.98380 0.00017 -0.00431 -0.05107 -0.06702 1.91678 A21 2.13894 -0.00032 0.01409 0.01249 0.04602 2.18496 A22 2.16042 0.00015 -0.00983 0.04087 0.00471 2.16513 A23 2.16459 -0.00030 -0.01097 -0.40015 -0.28879 1.87580 A24 2.12711 0.00006 -0.00698 -0.10600 -0.00732 2.11979 A25 2.14890 0.00025 0.01206 0.29050 0.06047 2.20937 A26 2.00711 -0.00030 -0.00511 -0.18330 -0.05375 1.95335 A27 2.00355 -0.00026 -0.00110 -0.25443 -0.11243 1.89112 A28 2.15470 0.00061 0.00449 0.36911 0.14383 2.29853 A29 2.12489 -0.00035 -0.00337 -0.11481 -0.03137 2.09352 A30 2.18830 -0.00062 -0.03081 -0.68910 -0.40133 1.78697 A31 1.93230 -0.00089 -0.00471 0.55438 0.16906 2.10136 A32 2.16167 -0.00100 -0.00862 0.18158 0.12219 2.28386 A33 2.13567 0.00155 0.01428 -0.09927 -0.11301 2.02266 A34 1.98573 -0.00055 -0.00563 -0.07548 -0.02637 1.95936 D1 -3.14048 -0.00023 -0.00206 0.12303 0.09682 -3.04366 D2 -0.00204 0.00004 0.00445 -0.38555 -0.22296 -0.22500 D3 -2.47098 -0.00019 0.06912 0.91237 0.60174 -1.86924 D4 -2.15747 -0.00020 0.07574 0.99093 0.62341 -1.53407 D5 0.00818 0.00005 -0.00473 0.35480 0.23544 0.24362 D6 -3.13657 0.00033 0.00178 -0.15379 -0.08434 3.06227 D7 0.67768 0.00009 0.06645 1.14413 0.74036 1.41803 D8 0.99118 0.00008 0.07308 1.22269 0.76203 1.75321 D9 -1.02913 -0.00013 -0.03366 -0.66850 -0.45350 -1.48263 D10 2.10931 0.00014 -0.02716 -1.17709 -0.77328 1.33602 D11 -0.35964 -0.00009 0.03751 0.12083 0.05141 -0.30822 D12 -0.04613 -0.00010 0.04414 0.19939 0.07309 0.02696 D13 -1.08072 0.00010 -0.06174 -1.26275 -0.66742 -1.74814 D14 2.05771 0.00037 -0.05523 -1.77134 -0.98720 1.07052 D15 -0.41123 0.00013 0.00944 -0.47342 -0.16250 -0.57373 D16 -0.09772 0.00013 0.01607 -0.39485 -0.14083 -0.23855 D17 3.06482 -0.00071 -0.00012 0.09170 0.04606 3.11088 D18 -0.32049 -0.00032 -0.07228 -0.93721 -0.57719 -0.89768 D19 -1.40011 0.00004 0.02499 0.81661 0.38844 -1.01166 D20 1.49777 0.00044 -0.04716 -0.21230 -0.23481 1.26296 D21 0.85394 -0.00015 0.00358 0.50668 0.24707 1.10101 D22 -2.53137 0.00024 -0.06858 -0.52223 -0.37618 -2.90755 D23 -2.43072 0.00016 -0.07506 -0.21590 -0.17632 -2.60704 D24 -0.10996 0.00011 -0.08463 -0.57842 -0.32116 -0.43112 D25 -0.50352 -0.00025 -0.06146 -0.68899 -0.39287 -0.89639 D26 1.81723 -0.00029 -0.07104 -1.05152 -0.53771 1.27952 D27 1.28987 0.00010 -0.02643 0.67550 0.28964 1.57951 D28 -2.67256 0.00006 -0.03601 0.31298 0.14480 -2.52776 D29 0.72455 -0.00046 0.01759 -0.72729 -0.35866 0.36589 D30 -1.27700 -0.00090 -0.01275 -0.29726 -0.19108 -1.46807 D31 1.87207 -0.00129 -0.00772 -0.62746 -0.38583 1.48624 D32 -2.09843 -0.00018 0.00812 0.45765 0.23332 -1.86511 D33 1.05691 -0.00058 0.01089 0.34842 0.17685 1.23376 D34 3.13006 0.00015 0.00209 0.14539 0.09664 -3.05649 D35 0.00222 -0.00025 0.00486 0.03616 0.04017 0.04239 D36 -0.00330 -0.00028 0.00756 -0.21807 -0.12461 -0.12791 D37 -3.13114 -0.00068 0.01033 -0.32731 -0.18108 2.97096 D38 2.38725 0.00017 0.06781 0.48790 0.32409 2.71134 D39 -0.76451 0.00025 0.07024 0.47174 0.32687 -0.43764 D40 -0.74146 -0.00020 0.07044 0.38530 0.27193 -0.46953 D41 2.38997 -0.00013 0.07287 0.36914 0.27470 2.66467 D42 -0.26296 -0.00001 -0.08745 -1.21711 -0.70414 -0.96710 D43 -0.00982 -0.00002 0.00025 0.36680 0.07939 0.06957 D44 -3.13404 -0.00008 -0.00220 -0.14523 -0.15498 2.99416 D45 2.86779 0.00008 -0.08484 -1.23486 -0.70138 2.16641 D46 3.12093 0.00007 0.00286 0.34905 0.08215 -3.08011 D47 -0.00329 0.00000 0.00041 -0.16298 -0.15222 -0.15552 Item Value Threshold Converged? Maximum Force 0.004760 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 1.939196 0.001800 NO RMS Displacement 0.386132 0.001200 NO Predicted change in Energy=-2.369808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.571400 0.627584 -0.639049 2 1 0 -2.996918 1.316679 0.081072 3 1 0 -2.377490 0.882564 -1.675304 4 6 0 -2.457943 -0.642910 -0.217014 5 1 0 -1.933607 -1.180356 -0.992364 6 1 0 -2.581259 -0.897083 0.852042 7 6 0 1.247483 -1.633900 0.523742 8 1 0 0.690688 -1.412003 1.554371 9 1 0 1.148691 -2.673045 0.272952 10 6 0 1.702631 -0.740930 -0.278437 11 1 0 2.129942 -1.007548 -1.237221 12 6 0 1.677627 0.744484 -0.070075 13 1 0 2.478860 1.184520 -0.653067 14 6 0 0.862612 1.539353 0.670930 15 1 0 0.034226 1.284523 1.363607 16 1 0 1.160664 2.578198 0.751880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083739 0.000000 3 H 1.084638 1.912329 0.000000 4 C 1.343555 2.054103 2.111907 0.000000 5 H 1.949425 2.918575 2.217899 1.079326 0.000000 6 H 2.132618 2.380738 3.097764 1.105754 1.975229 7 C 4.588056 5.188141 4.930397 3.906528 3.552972 8 H 4.428569 4.818169 5.010943 3.693668 3.664212 9 H 5.056182 5.756804 5.373268 4.167652 3.650988 10 C 4.502245 5.142836 4.608075 4.162181 3.731624 11 H 5.013391 5.781403 4.907278 4.714072 4.074586 12 C 4.288547 4.711860 4.363462 4.364561 4.194835 13 H 5.080896 5.526352 4.971949 5.282202 5.017731 14 C 3.786794 3.910689 4.053942 4.071461 4.240543 15 H 3.351341 3.291468 3.900374 3.524807 3.936826 16 H 4.434849 4.396237 4.613559 4.940507 5.171425 6 7 8 9 10 6 H 0.000000 7 C 3.912792 0.000000 8 H 3.385859 1.192248 0.000000 9 H 4.171560 1.073535 1.855271 0.000000 10 C 4.433291 1.283763 2.198534 2.084214 0.000000 11 H 5.154865 2.066892 3.166706 2.453030 1.083027 12 C 4.656517 2.488846 2.874597 3.475191 1.500165 13 H 5.674788 3.293123 3.848671 4.184217 2.109558 14 C 4.222471 3.199894 3.085535 4.240817 2.608950 15 H 3.444106 3.270254 2.781832 4.253694 3.095536 16 H 5.107798 4.219165 4.097142 5.273052 3.517370 11 12 13 14 15 11 H 0.000000 12 C 2.153239 0.000000 13 H 2.295243 1.084198 0.000000 14 C 3.425474 1.358365 2.119229 0.000000 15 H 4.050916 2.246743 3.170679 1.109487 0.000000 16 H 4.213502 2.074938 2.377784 1.083784 1.821172 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 -2.676903 0.467847 -0.332548 2 1 0 -3.050958 1.157863 0.414748 3 1 0 -2.629011 0.694886 -1.392076 4 6 0 -2.434712 -0.777661 0.109258 5 1 0 -1.978887 -1.312812 -0.709754 6 1 0 -2.408665 -0.998674 1.192386 7 6 0 1.387462 -1.528614 0.405926 8 1 0 0.950406 -1.300679 1.491505 9 1 0 1.321833 -2.580262 0.200483 10 6 0 1.684246 -0.641557 -0.473333 11 1 0 2.004704 -0.918801 -1.470023 12 6 0 1.594801 0.846736 -0.307570 13 1 0 2.289157 1.309659 -0.999710 14 6 0 0.831134 1.620946 0.506411 15 1 0 0.112209 1.345322 1.305249 16 1 0 1.073048 2.677318 0.518330 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9034941 1.6084736 1.2635784 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 129.2256112284 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999534 0.012317 -0.022923 -0.015954 Ang= 3.50 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) = 0.104579396153 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 1.0051 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 -0.020731036 -0.012969299 0.016286723 2 1 0.002507290 0.012830589 -0.010069390 3 1 -0.000585601 0.008820305 0.006659398 4 6 0.024303656 0.031096526 -0.002260096 5 1 -0.003713659 -0.030861348 0.009734459 6 1 -0.001661087 -0.008878925 -0.020170831 7 6 -0.059109992 -0.036875689 0.077908200 8 1 0.026014541 -0.005765132 -0.039261085 9 1 0.005665778 -0.006044568 0.003494726 10 6 0.009849740 0.069133140 -0.030754715 11 1 0.004777814 -0.001500874 -0.006815384 12 6 -0.018482561 -0.004623032 0.016045181 13 1 0.003473488 0.007816680 -0.001232051 14 6 0.023586538 -0.022955128 -0.000099882 15 1 0.012520596 -0.002903305 -0.017525775 16 1 -0.008415505 0.003680061 -0.001939478 ------------------------------------------------------------------- Cartesian Forces: Max 0.077908200 RMS 0.023210380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066437794 RMS 0.010542134 Search for a local minimum. Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 40 41 39 DE= 3.38D-02 DEPred=-2.37D-03 R=-1.43D+01 Trust test=-1.43D+01 RLast= 3.37D+00 DXMaxT set to 1.15D-01 ITU= -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 ITU= -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96411. Iteration 1 RMS(Cart)= 0.14283542 RMS(Int)= 0.20492372 Iteration 2 RMS(Cart)= 0.11896818 RMS(Int)= 0.10340901 Iteration 3 RMS(Cart)= 0.07520288 RMS(Int)= 0.03062261 Iteration 4 RMS(Cart)= 0.02395956 RMS(Int)= 0.00183282 Iteration 5 RMS(Cart)= 0.00038248 RMS(Int)= 0.00179555 Iteration 6 RMS(Cart)= 0.00000293 RMS(Int)= 0.00179555 Iteration 7 RMS(Cart)= 0.00000003 RMS(Int)= 0.00179555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04797 0.00048 -0.00387 0.00000 -0.00387 2.04410 R2 2.04967 -0.00439 -0.00446 0.00000 -0.00446 2.04521 R3 2.53895 0.00375 -0.03190 0.00000 -0.03147 2.50748 R4 7.15600 0.00396 -0.05843 0.00000 -0.05202 7.10398 R5 6.33312 -0.00210 -1.10539 0.00000 -1.11226 5.22086 R6 2.03963 0.00657 0.00622 0.00000 0.00622 2.04585 R7 2.08957 -0.01659 -0.04812 0.00000 -0.04889 2.04068 R8 7.38227 -0.00948 -0.57725 0.00000 -0.57612 6.80614 R9 6.98002 0.00024 -1.08801 0.00000 -1.09022 5.88980 R10 6.39835 0.00312 -0.07283 0.00000 -0.07113 6.32721 R11 2.25302 -0.04682 -0.20917 0.00000 -0.20928 2.04374 R12 2.02869 0.00451 0.01214 0.00000 0.01214 2.04083 R13 2.42596 0.06644 0.09612 0.00000 0.09600 2.52195 R14 2.04663 0.00829 0.02042 0.00000 0.02042 2.06704 R15 2.83490 -0.01541 -0.05571 0.00000 -0.05570 2.77920 R16 2.04884 0.00640 0.01774 0.00000 0.01774 2.06658 R17 2.56694 -0.03119 -0.04585 0.00000 -0.04612 2.52081 R18 2.09663 -0.01563 -0.04634 0.00000 -0.05289 2.04373 R19 2.04805 0.00107 -0.00705 0.00000 -0.00705 2.04100 A1 2.15983 -0.01030 -0.18033 0.00000 -0.18281 1.97702 A2 2.01054 0.00494 0.14250 0.00000 0.14203 2.15257 A3 1.54389 0.00017 0.44024 0.00000 0.44252 1.98641 A4 1.35263 0.00572 0.59867 0.00000 0.59885 1.95148 A5 2.10285 0.00584 0.04743 0.00000 0.05072 2.15358 A6 1.68281 -0.00184 -0.47826 0.00000 -0.48021 1.20260 A7 1.96691 -0.00448 -0.63434 0.00000 -0.63399 1.33292 A8 1.61325 -0.00142 -0.07690 0.00000 -0.07669 1.53656 A9 1.50274 -0.00335 -0.04996 0.00000 -0.05002 1.45273 A10 1.86110 0.01696 0.28932 0.00000 0.29234 2.15344 A11 2.10789 0.00104 0.04449 0.00000 0.04731 2.15520 A12 1.96010 0.00372 0.07565 0.00000 0.07655 2.03665 A13 2.00372 0.00118 0.08058 0.00000 0.08113 2.08484 A14 2.25782 -0.01519 -0.27947 0.00000 -0.28329 1.97454 A15 1.10303 0.00336 -0.41715 0.00000 -0.41889 0.68414 A16 1.39663 -0.00386 -0.46160 0.00000 -0.46266 0.93397 A17 1.43452 -0.00609 0.41496 0.00000 0.41658 1.85110 A18 1.68501 0.00369 0.08044 0.00000 0.08040 1.76541 A19 1.61216 -0.00559 0.31346 0.00000 0.31457 1.92672 A20 1.91678 0.00065 0.05878 0.00000 0.05939 1.97617 A21 2.18496 -0.00531 -0.02529 0.00000 -0.02624 2.15871 A22 2.16513 0.00512 -0.01785 0.00000 -0.01685 2.14828 A23 1.87580 -0.00036 0.26357 0.00000 0.26528 2.14107 A24 2.11979 0.00227 -0.00240 0.00000 -0.00358 2.11621 A25 2.20937 -0.00324 -0.04197 0.00000 -0.03956 2.16981 A26 1.95335 0.00103 0.04490 0.00000 0.04372 1.99707 A27 1.89112 0.00634 0.10691 0.00000 0.10655 1.99766 A28 2.29853 -0.00085 -0.13259 0.00000 -0.13189 2.16664 A29 2.09352 -0.00550 0.02569 0.00000 0.02534 2.11885 A30 1.78697 0.00456 0.34520 0.00000 0.34644 2.13341 A31 2.10136 -0.00875 -0.16938 0.00000 -0.16701 1.93435 A32 2.28386 -0.00543 -0.12948 0.00000 -0.13063 2.15323 A33 2.02266 0.00190 0.12829 0.00000 0.12961 2.15227 A34 1.95936 0.00462 0.01780 0.00000 0.01831 1.97767 D1 -3.04366 -0.00210 -0.09614 0.00000 -0.09647 -3.14013 D2 -0.22500 0.00275 0.22098 0.00000 0.22129 -0.00371 D3 -1.86924 0.00756 -0.48655 0.00000 -0.48602 -2.35526 D4 -1.53407 0.00139 -0.49847 0.00000 -0.49726 -2.03133 D5 0.24362 -0.00460 -0.23339 0.00000 -0.23419 0.00943 D6 3.06227 0.00025 0.08372 0.00000 0.08357 -3.13734 D7 1.41803 0.00506 -0.62381 0.00000 -0.62374 0.79429 D8 1.75321 -0.00111 -0.63573 0.00000 -0.63497 1.11823 D9 -1.48263 -0.00238 0.39164 0.00000 0.39243 -1.09020 D10 1.33602 0.00246 0.70876 0.00000 0.71019 2.04621 D11 -0.30822 0.00727 0.00123 0.00000 0.00288 -0.30534 D12 0.02696 0.00110 -0.01069 0.00000 -0.00835 0.01860 D13 -1.74814 0.00163 0.55986 0.00000 0.55761 -1.19053 D14 1.07052 0.00647 0.87698 0.00000 0.87537 1.94589 D15 -0.57373 0.01128 0.16945 0.00000 0.16806 -0.40566 D16 -0.23855 0.00511 0.15753 0.00000 0.15683 -0.08172 D17 3.11088 0.00869 -0.04457 0.00000 -0.04542 3.06546 D18 -0.89768 0.00884 0.45861 0.00000 0.45810 -0.43958 D19 -1.01166 -0.00174 -0.34066 0.00000 -0.33824 -1.34990 D20 1.26296 -0.00160 0.16252 0.00000 0.16528 1.42824 D21 1.10101 0.00373 -0.23335 0.00000 -0.23231 0.86871 D22 -2.90755 0.00388 0.26983 0.00000 0.27122 -2.63633 D23 -2.60704 -0.00666 0.06836 0.00000 0.06790 -2.53913 D24 -0.43112 -0.00192 0.19503 0.00000 0.19282 -0.23830 D25 -0.89639 0.01269 0.29555 0.00000 0.29415 -0.60224 D26 1.27952 0.01742 0.42222 0.00000 0.41907 1.69859 D27 1.57951 -0.00567 -0.31503 0.00000 -0.31270 1.26681 D28 -2.52776 -0.00094 -0.18836 0.00000 -0.18778 -2.71554 D29 0.36589 0.00556 0.36960 0.00000 0.36809 0.73398 D30 -1.46807 -0.00453 0.16695 0.00000 0.16688 -1.30120 D31 1.48624 -0.00123 0.36152 0.00000 0.36208 1.84831 D32 -1.86511 0.00036 -0.21395 0.00000 -0.21332 -2.07843 D33 1.23376 0.00232 -0.15576 0.00000 -0.15543 1.07833 D34 -3.05649 -0.00129 -0.09034 0.00000 -0.09109 3.13561 D35 0.04239 0.00066 -0.03214 0.00000 -0.03320 0.00919 D36 -0.12791 0.00177 0.13037 0.00000 0.13061 0.00270 D37 2.97096 0.00373 0.18856 0.00000 0.18851 -3.12372 D38 2.71134 0.00036 -0.22064 0.00000 -0.21987 2.49147 D39 -0.43764 -0.00024 -0.22002 0.00000 -0.22003 -0.65767 D40 -0.46953 0.00219 -0.16679 0.00000 -0.16634 -0.63587 D41 2.66467 0.00160 -0.16617 0.00000 -0.16650 2.49817 D42 -0.96710 -0.00009 0.56045 0.00000 0.55950 -0.40760 D43 0.06957 -0.00124 -0.07620 0.00000 -0.07389 -0.00431 D44 2.99416 0.00626 0.14644 0.00000 0.14874 -3.14029 D45 2.16641 -0.00070 0.56132 0.00000 0.55953 2.72594 D46 -3.08011 -0.00184 -0.07533 0.00000 -0.07385 3.12923 D47 -0.15552 0.00565 0.14731 0.00000 0.14877 -0.00674 Item Value Threshold Converged? Maximum Force 0.066438 0.000450 NO RMS Force 0.010542 0.000300 NO Maximum Displacement 1.636468 0.001800 NO RMS Displacement 0.330814 0.001200 NO Predicted change in Energy=-2.729581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.656276 0.614072 -0.435476 2 1 0 -3.386044 1.279067 0.006430 3 1 0 -2.151749 1.041481 -1.292275 4 6 0 -2.410885 -0.606921 0.022375 5 1 0 -1.679771 -1.272655 -0.418461 6 1 0 -2.916078 -1.036267 0.874773 7 6 0 1.050433 -1.551996 0.335492 8 1 0 0.410954 -1.277413 1.163330 9 1 0 1.002946 -2.602837 0.090968 10 6 0 1.829578 -0.686716 -0.316639 11 1 0 2.465638 -1.009307 -1.145996 12 6 0 1.931581 0.744289 0.007005 13 1 0 2.936573 1.162086 -0.099603 14 6 0 0.902067 1.499868 0.392548 15 1 0 -0.106114 1.122820 0.497625 16 1 0 0.991952 2.550557 0.625971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081693 0.000000 3 H 1.082280 1.807364 0.000000 4 C 1.326902 2.123238 2.124308 0.000000 5 H 2.124521 3.098900 2.518241 1.082620 0.000000 6 H 2.123174 2.517073 3.097956 1.079880 1.804658 7 C 4.361873 5.273094 4.430544 3.601657 2.846136 8 H 3.942309 4.721355 4.239660 3.116747 2.621682 9 H 4.900566 5.859995 5.014630 3.955075 3.037411 10 C 4.672158 5.583134 4.448539 4.254742 3.559385 11 H 5.419798 6.388030 5.054444 5.030654 4.216998 12 C 4.610985 5.344447 4.295351 4.547858 4.158238 13 H 5.629662 6.324588 5.227623 5.633788 5.228792 14 C 3.759264 4.311118 3.517747 3.943506 3.874340 15 H 2.762758 3.320184 2.719372 2.920588 3.008971 16 H 4.264530 4.600801 3.979930 4.681164 4.779738 6 7 8 9 10 6 H 0.000000 7 C 4.036089 0.000000 8 H 3.348218 1.081501 0.000000 9 H 4.292696 1.079959 1.804761 0.000000 10 C 4.905396 1.334561 2.133477 2.126260 0.000000 11 H 5.748662 2.119464 3.102675 2.491764 1.093833 12 C 5.236717 2.481382 2.781487 3.474574 1.470689 13 H 6.327377 3.333628 3.731609 4.236729 2.165782 14 C 4.608987 3.056002 2.923797 4.115011 2.478785 15 H 3.563677 2.918652 2.543941 3.908439 2.772066 16 H 5.310359 4.113240 3.908921 5.181102 3.474201 11 12 13 14 15 11 H 0.000000 12 C 2.165579 0.000000 13 H 2.455945 1.093585 0.000000 14 C 3.332842 1.333957 2.120265 0.000000 15 H 3.723086 2.129834 3.100995 1.081498 0.000000 16 H 4.240785 2.128057 2.497171 1.080052 1.805729 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 -2.717086 0.546738 -0.338663 2 1 0 -3.445618 1.193262 0.131770 3 1 0 -2.256493 0.986869 -1.213573 4 6 0 -2.424189 -0.667986 0.107797 5 1 0 -1.694252 -1.315217 -0.361618 6 1 0 -2.885569 -1.110069 0.978332 7 6 0 1.068912 -1.527121 0.286846 8 1 0 0.455025 -1.268808 1.138938 9 1 0 1.038111 -2.578716 0.042893 10 6 0 1.800845 -0.642532 -0.393469 11 1 0 2.412447 -0.948922 -1.247013 12 6 0 1.879728 0.790430 -0.072025 13 1 0 2.869249 1.233047 -0.216474 14 6 0 0.847360 1.520106 0.353687 15 1 0 -0.146414 1.118145 0.496784 16 1 0 0.920093 2.572604 0.584924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4638018 1.5821815 1.2368440 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 130.3632019812 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 Lowest energy 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000211 -0.000535 -0.000297 Ang= 0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999425 -0.012148 0.023899 0.020751 Ang= -3.89 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) = 0.707635568446E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0034 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 -0.000547788 0.000473357 -0.000417974 2 1 0.000115588 0.000290966 -0.000218187 3 1 -0.000040721 0.000186968 0.000178071 4 6 0.000845958 -0.000229018 0.000004043 5 1 0.000053312 -0.000134168 -0.000185109 6 1 -0.000405933 -0.000479353 0.000621488 7 6 0.000418380 0.000167873 -0.000544536 8 1 0.000386057 0.000237271 0.000021621 9 1 -0.000085948 -0.000073879 -0.000034541 10 6 -0.000366132 -0.000038768 0.000373014 11 1 -0.000008416 -0.000013927 0.000062897 12 6 -0.000286906 -0.000385639 0.000327103 13 1 -0.000057756 -0.000024336 0.000016467 14 6 0.000735854 0.000203823 -0.000107408 15 1 -0.000789990 -0.000146383 0.000109275 16 1 0.000034440 -0.000034789 -0.000206223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845958 RMS 0.000327697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001081272 RMS 0.000197345 Search for a local minimum. Step number 42 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 39 42 ITU= 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 ITU= 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00038 0.00110 0.00379 0.00740 Eigenvalues --- 0.00989 0.01033 0.01268 0.01575 0.01714 Eigenvalues --- 0.01811 0.01987 0.02039 0.02081 0.02385 Eigenvalues --- 0.02653 0.03002 0.03687 0.04119 0.04586 Eigenvalues --- 0.04979 0.05240 0.05757 0.06096 0.08624 Eigenvalues --- 0.10584 0.10757 0.11287 0.15151 0.21057 Eigenvalues --- 0.25924 0.26601 0.27034 0.27155 0.27419 Eigenvalues --- 0.27715 0.27840 0.29022 0.42188 0.68248 Eigenvalues --- 0.77665 0.82854 RFO step: Lambda=-5.26686277D-05 EMin= 2.34058938D-04 Quartic linear search produced a step of -0.05790. Iteration 1 RMS(Cart)= 0.02820733 RMS(Int)= 0.00047467 Iteration 2 RMS(Cart)= 0.00053319 RMS(Int)= 0.00016797 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04410 0.00001 -0.00001 -0.00046 -0.00047 2.04363 R2 2.04521 -0.00009 -0.00001 -0.00022 -0.00023 2.04499 R3 2.50748 0.00108 -0.00009 0.00133 0.00120 2.50869 R4 7.10398 0.00011 -0.00050 0.02278 0.02221 7.12619 R5 5.22086 -0.00030 -0.00198 0.00062 -0.00124 5.21962 R6 2.04585 0.00019 0.00001 0.00079 0.00080 2.04666 R7 2.04068 0.00076 -0.00006 0.00595 0.00586 2.04654 R8 6.80614 -0.00003 -0.00131 -0.01764 -0.01928 6.78686 R9 5.88980 0.00007 -0.00222 0.05284 0.05077 5.94056 R10 6.32721 0.00017 -0.00026 0.01133 0.01121 6.33842 R11 2.04374 0.00000 -0.00044 0.00433 0.00427 2.04801 R12 2.04083 0.00008 0.00003 -0.00015 -0.00013 2.04070 R13 2.52195 -0.00079 0.00021 -0.00074 -0.00044 2.52151 R14 2.06704 -0.00005 0.00004 -0.00040 -0.00036 2.06669 R15 2.77920 -0.00031 -0.00012 -0.00011 -0.00032 2.77888 R16 2.06658 -0.00006 0.00004 0.00002 0.00006 2.06664 R17 2.52081 -0.00019 -0.00008 -0.00149 -0.00167 2.51914 R18 2.04373 0.00047 0.00028 0.00721 0.00755 2.05128 R19 2.04100 -0.00008 -0.00002 -0.00009 -0.00011 2.04090 A1 1.97702 -0.00022 -0.00025 -0.00043 -0.00063 1.97639 A2 2.15257 0.00036 0.00033 0.00344 0.00384 2.15641 A3 1.98641 0.00003 0.00082 -0.00831 -0.00750 1.97891 A4 1.95148 -0.00005 0.00128 -0.00772 -0.00655 1.94493 A5 2.15358 -0.00014 -0.00009 -0.00299 -0.00320 2.15038 A6 1.20260 0.00007 -0.00092 0.03244 0.03165 1.23425 A7 1.33292 0.00012 -0.00139 0.02662 0.02530 1.35822 A8 1.53656 -0.00027 -0.00018 -0.02389 -0.02431 1.51225 A9 1.45273 -0.00021 -0.00010 -0.02019 -0.02033 1.43240 A10 2.15344 -0.00002 0.00045 -0.00137 -0.00086 2.15258 A11 2.15520 0.00008 -0.00007 0.00229 0.00226 2.15746 A12 2.03665 0.00008 0.00011 0.01715 0.01703 2.05368 A13 2.08484 0.00008 0.00014 0.03086 0.03097 2.11582 A14 1.97454 -0.00006 -0.00038 -0.00091 -0.00139 1.97315 A15 0.68414 -0.00003 -0.00080 -0.00962 -0.01017 0.67397 A16 0.93397 -0.00001 -0.00093 -0.00806 -0.00901 0.92496 A17 1.85110 -0.00010 0.00080 -0.01060 -0.00981 1.84129 A18 1.76541 0.00000 0.00018 -0.01155 -0.01140 1.75401 A19 1.92672 -0.00004 0.00061 -0.01905 -0.01862 1.90810 A20 1.97617 0.00005 0.00009 0.00187 0.00201 1.97817 A21 2.15871 -0.00012 0.00000 -0.00427 -0.00405 2.15467 A22 2.14828 0.00007 -0.00010 0.00239 0.00204 2.15031 A23 2.14107 0.00001 0.00047 -0.03270 -0.03232 2.10875 A24 2.11621 -0.00005 0.00006 0.00211 0.00234 2.11855 A25 2.16981 0.00006 -0.00023 -0.00246 -0.00303 2.16678 A26 1.99707 0.00000 0.00017 0.00037 0.00070 1.99777 A27 1.99766 -0.00014 0.00025 0.00029 0.00077 1.99843 A28 2.16664 0.00028 -0.00033 -0.00122 -0.00199 2.16465 A29 2.11885 -0.00014 0.00008 0.00091 0.00120 2.12006 A30 2.13341 -0.00009 0.00067 -0.00729 -0.00662 2.12679 A31 1.93435 0.00010 -0.00050 0.00947 0.00884 1.94320 A32 2.15323 0.00012 -0.00021 0.00122 0.00087 2.15410 A33 2.15227 -0.00003 0.00020 0.00360 0.00386 2.15613 A34 1.97767 -0.00009 0.00001 -0.00483 -0.00474 1.97293 D1 -3.14013 0.00002 -0.00019 -0.00133 -0.00142 -3.14155 D2 -0.00371 0.00005 0.00046 0.00282 0.00330 -0.00042 D3 -2.35526 0.00002 -0.00108 -0.00558 -0.00656 -2.36183 D4 -2.03133 0.00004 -0.00114 0.00234 0.00088 -2.03044 D5 0.00943 -0.00009 -0.00046 -0.00409 -0.00446 0.00498 D6 -3.13734 -0.00006 0.00019 0.00006 0.00026 -3.13708 D7 0.79429 -0.00010 -0.00135 -0.00834 -0.00960 0.78470 D8 1.11823 -0.00007 -0.00141 -0.00042 -0.00215 1.11608 D9 -1.09020 -0.00003 0.00080 -0.02784 -0.02699 -1.11719 D10 2.04621 0.00000 0.00144 -0.02368 -0.02227 2.02394 D11 -0.30534 -0.00004 -0.00009 -0.03208 -0.03213 -0.33746 D12 0.01860 -0.00001 -0.00016 -0.02416 -0.02468 -0.00608 D13 -1.19053 -0.00014 0.00134 -0.02351 -0.02224 -1.21276 D14 1.94589 -0.00011 0.00198 -0.01936 -0.01752 1.92837 D15 -0.40566 -0.00014 0.00045 -0.02775 -0.02738 -0.43304 D16 -0.08172 -0.00011 0.00038 -0.01984 -0.01993 -0.10166 D17 3.06546 0.00012 -0.00005 0.01167 0.01152 3.07698 D18 -0.43958 0.00007 0.00102 0.02877 0.02987 -0.40971 D19 -1.34990 -0.00011 -0.00087 0.02455 0.02353 -1.32637 D20 1.42824 -0.00016 0.00019 0.04165 0.04188 1.47012 D21 0.86871 -0.00016 -0.00056 0.02251 0.02138 0.89008 D22 -2.63633 -0.00021 0.00050 0.03961 0.03973 -2.59661 D23 -2.53913 0.00004 0.00017 0.05779 0.05781 -2.48132 D24 -0.23830 0.00011 0.00055 0.04153 0.04220 -0.19611 D25 -0.60224 -0.00008 0.00072 0.03575 0.03629 -0.56596 D26 1.69859 -0.00001 0.00109 0.01949 0.02067 1.71926 D27 1.26681 -0.00004 -0.00081 0.04770 0.04687 1.31368 D28 -2.71554 0.00002 -0.00044 0.03144 0.03125 -2.68428 D29 0.73398 0.00015 0.00088 -0.05035 -0.04920 0.68479 D30 -1.30120 0.00012 0.00036 -0.01609 -0.01573 -1.31693 D31 1.84831 0.00018 0.00075 -0.01580 -0.01523 1.83308 D32 -2.07843 -0.00007 -0.00050 0.02910 0.02852 -2.04992 D33 1.07833 -0.00003 -0.00035 0.02837 0.02789 1.10623 D34 3.13561 -0.00010 -0.00015 -0.00406 -0.00408 3.13153 D35 0.00919 -0.00007 -0.00001 -0.00480 -0.00470 0.00449 D36 0.00270 -0.00004 0.00027 -0.00374 -0.00352 -0.00082 D37 -3.12372 -0.00001 0.00041 -0.00447 -0.00415 -3.12786 D38 2.49147 -0.00007 -0.00052 -0.05246 -0.05301 2.43846 D39 -0.65767 -0.00015 -0.00047 -0.05571 -0.05609 -0.71377 D40 -0.63587 -0.00003 -0.00039 -0.05317 -0.05361 -0.68949 D41 2.49817 -0.00012 -0.00034 -0.05641 -0.05670 2.44147 D42 -0.40760 0.00006 0.00126 0.02777 0.02898 -0.37862 D43 -0.00431 0.00006 -0.00030 0.00624 0.00573 0.00142 D44 -3.14029 0.00009 0.00018 0.00775 0.00775 -3.13254 D45 2.72594 -0.00004 0.00131 0.02430 0.02569 2.75163 D46 3.12923 -0.00003 -0.00025 0.00278 0.00244 3.13166 D47 -0.00674 0.00000 0.00023 0.00429 0.00445 -0.00229 Item Value Threshold Converged? Maximum Force 0.001081 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.085271 0.001800 NO RMS Displacement 0.028218 0.001200 NO Predicted change in Energy=-2.781560D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.659130 0.606348 -0.458200 2 1 0 -3.386865 1.282640 -0.030938 3 1 0 -2.168964 1.005838 -1.336388 4 6 0 -2.394581 -0.596045 0.038413 5 1 0 -1.664887 -1.270530 -0.392402 6 1 0 -2.883907 -1.003889 0.914241 7 6 0 1.053276 -1.558213 0.330042 8 1 0 0.446275 -1.295372 1.188532 9 1 0 0.989128 -2.602962 0.064426 10 6 0 1.813545 -0.681995 -0.329247 11 1 0 2.420515 -0.986402 -1.186557 12 6 0 1.929241 0.740681 0.024360 13 1 0 2.941486 1.146926 -0.055175 14 6 0 0.901715 1.501419 0.401920 15 1 0 -0.116403 1.133760 0.482857 16 1 0 0.994362 2.547925 0.652182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081444 0.000000 3 H 1.082159 1.806682 0.000000 4 C 1.327539 2.125769 2.122972 0.000000 5 H 2.124975 3.100732 2.515364 1.083044 0.000000 6 H 2.127671 2.524786 3.100884 1.082983 1.806771 7 C 4.369052 5.283521 4.442317 3.591452 2.827207 8 H 3.996475 4.777678 4.302356 3.143611 2.637608 9 H 4.886983 5.852889 4.995925 3.934193 3.004640 10 C 4.656316 5.567139 4.441114 4.225030 3.528435 11 H 5.373096 6.341109 5.005477 4.983782 4.171561 12 C 4.615632 5.343945 4.326341 4.525756 4.139616 13 H 5.641060 6.329852 5.270495 5.614295 5.213107 14 C 3.771018 4.315918 3.563199 3.923908 3.860323 15 H 2.762103 3.313920 2.745728 2.894797 2.990734 16 H 4.283770 4.611155 4.042163 4.663282 4.769001 6 7 8 9 10 6 H 0.000000 7 C 4.018703 0.000000 8 H 3.354148 1.083762 0.000000 9 H 4.275467 1.079893 1.807788 0.000000 10 C 4.869900 1.334326 2.132911 2.127147 0.000000 11 H 5.705309 2.120468 3.103891 2.495414 1.093645 12 C 5.196326 2.479046 2.774887 3.473524 1.470521 13 H 6.284980 3.321370 3.706441 4.229381 2.166176 14 C 4.568367 3.064226 2.940786 4.119161 2.476557 15 H 3.523452 2.939085 2.591384 3.919232 2.771494 16 H 5.265456 4.119176 3.919057 5.184315 3.473708 11 12 13 14 15 11 H 0.000000 12 C 2.165754 0.000000 13 H 2.470329 1.093618 0.000000 14 C 3.319528 1.333072 2.120205 0.000000 15 H 3.703780 2.132930 3.104890 1.085490 0.000000 16 H 4.231589 2.129387 2.500889 1.079996 1.806194 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 -2.722415 0.533382 -0.354308 2 1 0 -3.449272 1.191758 0.101478 3 1 0 -2.279961 0.942700 -1.253064 4 6 0 -2.405825 -0.660022 0.133461 5 1 0 -1.677207 -1.316553 -0.325960 6 1 0 -2.847319 -1.077677 1.029842 7 6 0 1.075333 -1.530482 0.283020 8 1 0 0.497920 -1.280830 1.165522 9 1 0 1.027710 -2.577422 0.022601 10 6 0 1.784127 -0.636801 -0.409346 11 1 0 2.362652 -0.928003 -1.290578 12 6 0 1.876948 0.789574 -0.063993 13 1 0 2.873949 1.221960 -0.186602 14 6 0 0.846369 1.524342 0.354463 15 1 0 -0.157456 1.130380 0.478632 16 1 0 0.921770 2.573735 0.598347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4495689 1.5876232 1.2430595 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 130.3929236855 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001105 -0.001315 -0.000767 Ang= 0.22 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) = 0.707400694606E-01 A.U. after 12 cycles NFock= 11 Conv=0.18D-08 -V/T= 1.0034 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 -0.000031371 -0.000504068 0.000058154 2 1 0.000057251 0.000056136 -0.000086169 3 1 -0.000083395 0.000315139 0.000032121 4 6 -0.000221786 -0.000228817 0.000596105 5 1 -0.000024081 0.000067912 0.000026223 6 1 0.000317010 0.000413585 -0.000637743 7 6 -0.000153803 0.000476177 0.000298807 8 1 0.000809576 -0.000209791 -0.000895128 9 1 -0.000020316 0.000031416 0.000080192 10 6 -0.000360946 -0.000480735 0.000489182 11 1 -0.000019810 0.000001939 -0.000001621 12 6 0.000195396 -0.000202193 0.000050103 13 1 -0.000044166 -0.000070024 -0.000038296 14 6 -0.001800804 0.000241834 0.000301829 15 1 0.001064796 0.000238799 -0.000156489 16 1 0.000316448 -0.000147308 -0.000117270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800804 RMS 0.000428252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000998570 RMS 0.000203852 Search for a local minimum. Step number 43 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 39 42 43 DE= -2.35D-05 DEPred=-2.78D-05 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 1.9309D-01 6.5958D-01 Trust test= 8.44D-01 RLast= 2.20D-01 DXMaxT set to 1.93D-01 ITU= 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 ITU= -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00018 0.00037 0.00102 0.00352 0.00755 Eigenvalues --- 0.00883 0.01062 0.01259 0.01559 0.01757 Eigenvalues --- 0.01835 0.01988 0.01992 0.02039 0.02463 Eigenvalues --- 0.02655 0.03073 0.03556 0.03940 0.04845 Eigenvalues --- 0.05120 0.05536 0.05866 0.06621 0.08883 Eigenvalues --- 0.10540 0.10750 0.11143 0.19237 0.20985 Eigenvalues --- 0.26056 0.26735 0.26958 0.27284 0.27502 Eigenvalues --- 0.27707 0.27985 0.34980 0.42157 0.65275 Eigenvalues --- 0.76759 0.83125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 RFO step: Lambda=-9.32391787D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88909 0.11091 Iteration 1 RMS(Cart)= 0.04085210 RMS(Int)= 0.00099534 Iteration 2 RMS(Cart)= 0.00112535 RMS(Int)= 0.00034668 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00034668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04363 -0.00004 0.00005 -0.00006 -0.00001 2.04363 R2 2.04499 0.00005 0.00003 -0.00002 0.00000 2.04499 R3 2.50869 -0.00011 -0.00013 0.00168 0.00153 2.51022 R4 7.12619 -0.00040 -0.00246 0.01202 0.00935 7.13554 R5 5.21962 0.00026 0.00014 -0.00155 -0.00107 5.21855 R6 2.04666 -0.00007 -0.00009 0.00039 0.00030 2.04696 R7 2.04654 -0.00085 -0.00065 -0.00040 -0.00108 2.04546 R8 6.78686 -0.00007 0.00214 -0.00767 -0.00601 6.78085 R9 5.94056 0.00014 -0.00563 0.08574 0.07997 6.02053 R10 6.33842 0.00007 -0.00124 0.01934 0.01857 6.35699 R11 2.04801 -0.00100 -0.00047 0.00064 0.00085 2.04887 R12 2.04070 -0.00005 0.00001 -0.00077 -0.00076 2.03994 R13 2.52151 -0.00076 0.00005 -0.00151 -0.00138 2.52013 R14 2.06669 -0.00001 0.00004 -0.00083 -0.00079 2.06590 R15 2.77888 0.00005 0.00004 0.00194 0.00174 2.78062 R16 2.06664 -0.00006 -0.00001 -0.00049 -0.00050 2.06614 R17 2.51914 0.00037 0.00019 -0.00045 -0.00046 2.51868 R18 2.05128 -0.00087 -0.00084 -0.01252 -0.01313 2.03814 R19 2.04090 -0.00014 0.00001 -0.00005 -0.00004 2.04086 A1 1.97639 -0.00018 0.00007 -0.00514 -0.00510 1.97129 A2 2.15641 0.00013 -0.00043 0.00232 0.00200 2.15842 A3 1.97891 -0.00004 0.00083 -0.00736 -0.00666 1.97225 A4 1.94493 0.00000 0.00073 -0.00081 -0.00036 1.94457 A5 2.15038 0.00005 0.00036 0.00283 0.00311 2.15348 A6 1.23425 0.00014 -0.00351 0.05330 0.05015 1.28440 A7 1.35822 0.00003 -0.00281 0.04176 0.03915 1.39736 A8 1.51225 -0.00012 0.00270 -0.04116 -0.03900 1.47324 A9 1.43240 -0.00005 0.00225 -0.03813 -0.03596 1.39644 A10 2.15258 0.00009 0.00010 -0.00222 -0.00164 2.15094 A11 2.15746 -0.00013 -0.00025 0.00034 0.00016 2.15762 A12 2.05368 0.00014 -0.00189 0.02797 0.02574 2.07942 A13 2.11582 0.00007 -0.00344 0.05105 0.04737 2.16319 A14 1.97315 0.00004 0.00015 0.00187 0.00144 1.97459 A15 0.67397 -0.00003 0.00113 -0.02536 -0.02374 0.65024 A16 0.92496 -0.00015 0.00100 -0.02651 -0.02529 0.89967 A17 1.84129 -0.00002 0.00109 -0.01671 -0.01565 1.82564 A18 1.75401 -0.00001 0.00126 -0.01593 -0.01465 1.73936 A19 1.90810 0.00001 0.00207 -0.02789 -0.02627 1.88183 A20 1.97817 0.00006 -0.00022 0.00118 0.00114 1.97931 A21 2.15467 -0.00013 0.00045 -0.00484 -0.00411 2.15055 A22 2.15031 0.00007 -0.00023 0.00368 0.00300 2.15331 A23 2.10875 0.00006 0.00358 -0.03836 -0.03537 2.07339 A24 2.11855 0.00000 -0.00026 0.00559 0.00558 2.12413 A25 2.16678 -0.00001 0.00034 -0.00789 -0.00807 2.15871 A26 1.99777 0.00001 -0.00008 0.00238 0.00255 2.00033 A27 1.99843 -0.00010 -0.00008 0.00003 0.00035 1.99878 A28 2.16465 0.00008 0.00022 -0.00557 -0.00618 2.15847 A29 2.12006 0.00002 -0.00013 0.00547 0.00575 2.12581 A30 2.12679 -0.00007 0.00073 0.00366 0.00435 2.13114 A31 1.94320 0.00023 -0.00098 0.01836 0.01700 1.96020 A32 2.15410 -0.00009 -0.00010 -0.00097 -0.00122 2.15288 A33 2.15613 -0.00014 -0.00043 -0.00874 -0.00934 2.14679 A34 1.97293 0.00023 0.00053 0.00979 0.01056 1.98349 D1 -3.14155 0.00001 0.00016 0.00698 0.00734 -3.13420 D2 -0.00042 0.00002 -0.00037 -0.00158 -0.00199 -0.00241 D3 -2.36183 0.00005 0.00073 -0.01229 -0.01140 -2.37323 D4 -2.03044 -0.00011 -0.00010 -0.00472 -0.00550 -2.03594 D5 0.00498 -0.00003 0.00049 0.00407 0.00474 0.00972 D6 -3.13708 -0.00002 -0.00003 -0.00449 -0.00459 3.14151 D7 0.78470 0.00001 0.00106 -0.01520 -0.01400 0.77070 D8 1.11608 -0.00015 0.00024 -0.00763 -0.00810 1.10798 D9 -1.11719 -0.00009 0.00299 -0.03064 -0.02753 -1.14472 D10 2.02394 -0.00008 0.00247 -0.03920 -0.03687 1.98708 D11 -0.33746 -0.00006 0.00356 -0.04991 -0.04628 -0.38374 D12 -0.00608 -0.00021 0.00274 -0.04234 -0.04037 -0.04645 D13 -1.21276 0.00000 0.00247 -0.01877 -0.01632 -1.22908 D14 1.92837 0.00000 0.00194 -0.02733 -0.02565 1.90272 D15 -0.43304 0.00003 0.00304 -0.03804 -0.03506 -0.46810 D16 -0.10166 -0.00012 0.00221 -0.03047 -0.02916 -0.13082 D17 3.07698 -0.00006 -0.00128 0.01098 0.00927 3.08625 D18 -0.40971 -0.00002 -0.00331 0.04797 0.04493 -0.36478 D19 -1.32637 -0.00020 -0.00261 0.02518 0.02228 -1.30409 D20 1.47012 -0.00016 -0.00464 0.06218 0.05795 1.52807 D21 0.89008 -0.00013 -0.00237 0.03022 0.02663 0.91671 D22 -2.59661 -0.00010 -0.00441 0.06721 0.06229 -2.53431 D23 -2.48132 -0.00007 -0.00641 0.09213 0.08547 -2.39585 D24 -0.19611 0.00001 -0.00468 0.07125 0.06668 -0.12943 D25 -0.56596 -0.00009 -0.00402 0.05389 0.04940 -0.51656 D26 1.71926 -0.00001 -0.00229 0.03301 0.03061 1.74987 D27 1.31368 0.00001 -0.00520 0.08013 0.07493 1.38862 D28 -2.68428 0.00009 -0.00347 0.05924 0.05614 -2.62814 D29 0.68479 0.00007 0.00546 -0.08427 -0.07845 0.60633 D30 -1.31693 0.00000 0.00175 -0.02667 -0.02502 -1.34195 D31 1.83308 0.00001 0.00169 -0.03080 -0.02963 1.80346 D32 -2.04992 -0.00005 -0.00316 0.03719 0.03398 -2.01594 D33 1.10623 -0.00005 -0.00309 0.03020 0.02686 1.13309 D34 3.13153 -0.00001 0.00045 -0.00357 -0.00275 3.12879 D35 0.00449 -0.00001 0.00052 -0.01056 -0.00986 -0.00537 D36 -0.00082 0.00000 0.00039 -0.00809 -0.00779 -0.00861 D37 -3.12786 -0.00001 0.00046 -0.01508 -0.01491 3.14041 D38 2.43846 -0.00005 0.00588 -0.07824 -0.07219 2.36627 D39 -0.71377 -0.00004 0.00622 -0.08503 -0.07841 -0.79218 D40 -0.68949 -0.00005 0.00595 -0.08484 -0.07888 -0.76836 D41 2.44147 -0.00004 0.00629 -0.09162 -0.08510 2.35637 D42 -0.37862 0.00005 -0.00321 0.04801 0.04484 -0.33378 D43 0.00142 -0.00015 -0.00064 0.01516 0.01412 0.01553 D44 -3.13254 -0.00007 -0.00086 0.00070 -0.00024 -3.13278 D45 2.75163 0.00006 -0.00285 0.04074 0.03814 2.78977 D46 3.13166 -0.00014 -0.00027 0.00789 0.00742 3.13908 D47 -0.00229 -0.00006 -0.00049 -0.00658 -0.00694 -0.00924 Item Value Threshold Converged? Maximum Force 0.000999 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.131460 0.001800 NO RMS Displacement 0.040902 0.001200 NO Predicted change in Energy=-2.710025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.667442 0.597856 -0.489443 2 1 0 -3.393302 1.287531 -0.080800 3 1 0 -2.205417 0.960982 -1.398148 4 6 0 -2.373252 -0.574143 0.062268 5 1 0 -1.639967 -1.256861 -0.349463 6 1 0 -2.832880 -0.941060 0.970962 7 6 0 1.064386 -1.569696 0.321551 8 1 0 0.500030 -1.326519 1.214795 9 1 0 0.975984 -2.604423 0.026891 10 6 0 1.798978 -0.677546 -0.343973 11 1 0 2.368073 -0.952706 -1.235915 12 6 0 1.923142 0.734534 0.050683 13 1 0 2.942641 1.127890 0.014391 14 6 0 0.888884 1.495837 0.407272 15 1 0 -0.126516 1.134687 0.449489 16 1 0 0.991464 2.533765 0.687505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081441 0.000000 3 H 1.082161 1.803638 0.000000 4 C 1.328351 2.127628 2.125464 0.000000 5 H 2.124918 3.101660 2.517599 1.083205 0.000000 6 H 2.128008 2.527231 3.102283 1.082409 1.807288 7 C 4.391188 5.310048 4.478092 3.588274 2.803864 8 H 4.079280 4.865168 4.402224 3.185928 2.651668 9 H 4.878088 5.852312 4.986397 3.916716 2.966608 10 C 4.647227 5.557928 4.453228 4.193236 3.487404 11 H 5.321454 6.288592 4.960376 4.930390 4.116150 12 C 4.624270 5.346744 4.381254 4.491300 4.101405 13 H 5.657545 6.338668 5.340938 5.581929 5.178777 14 C 3.775966 4.314941 3.622196 3.878837 3.813802 15 H 2.761537 3.313074 2.786712 2.849187 2.940810 16 H 4.303549 4.622722 4.128394 4.622913 4.729544 6 7 8 9 10 6 H 0.000000 7 C 4.000700 0.000000 8 H 3.363974 1.084213 0.000000 9 H 4.262099 1.079491 1.808504 0.000000 10 C 4.822095 1.333596 2.130303 2.127843 0.000000 11 H 5.649809 2.122728 3.104078 2.502151 1.093226 12 C 5.125844 2.473926 2.761947 3.470780 1.471441 13 H 6.209044 3.301388 3.664894 4.218775 2.167023 14 C 4.484165 3.071749 2.961249 4.118787 2.473102 15 H 3.450372 2.957753 2.652507 3.921102 2.760670 16 H 5.174974 4.120392 3.927002 5.180505 3.468220 11 12 13 14 15 11 H 0.000000 12 C 2.167966 0.000000 13 H 2.494449 1.093354 0.000000 14 C 3.299004 1.332827 2.123125 0.000000 15 H 3.663437 2.126092 3.099852 1.078540 0.000000 16 H 4.213084 2.123865 2.497331 1.079976 1.806640 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 -2.736539 0.502903 -0.374146 2 1 0 -3.465668 1.170725 0.063916 3 1 0 -2.329795 0.874699 -1.305489 4 6 0 -2.377400 -0.654439 0.170000 5 1 0 -1.641238 -1.315080 -0.271533 6 1 0 -2.781623 -1.029942 1.101242 7 6 0 1.100412 -1.531721 0.274428 8 1 0 0.570184 -1.301133 1.191600 9 1 0 1.033644 -2.570975 -0.009813 10 6 0 1.772580 -0.620250 -0.429767 11 1 0 2.308686 -0.882633 -1.345676 12 6 0 1.866868 0.798072 -0.049487 13 1 0 2.869626 1.225263 -0.135554 14 6 0 0.825000 1.526710 0.350548 15 1 0 -0.174485 1.131887 0.442155 16 1 0 0.905144 2.569535 0.619697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4471668 1.5923749 1.2509525 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 130.4781501125 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001111 -0.001884 -0.003789 Ang= 0.50 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) = 0.707559571581E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0034 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 0.000107113 -0.001073343 0.000481098 2 1 -0.000101536 -0.000221178 0.000077905 3 1 0.000049458 -0.000066295 0.000032221 4 6 0.000140436 0.001320741 0.000045059 5 1 -0.000289420 -0.000069003 -0.000031422 6 1 0.000057076 0.000218831 -0.000624634 7 6 -0.000712965 0.000119309 0.000540093 8 1 0.000667303 -0.000431205 -0.001044092 9 1 0.000321959 -0.000162792 0.000231210 10 6 -0.000373429 0.000032692 0.000435541 11 1 0.000029816 0.000022848 0.000058071 12 6 0.000858536 -0.000902107 -0.000985872 13 1 -0.000136703 0.000041343 0.000012101 14 6 0.002187402 0.001186016 0.001149817 15 1 -0.002341821 -0.000302773 -0.000189800 16 1 -0.000463224 0.000286917 -0.000187296 ------------------------------------------------------------------- Cartesian Forces: Max 0.002341821 RMS 0.000689504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001543710 RMS 0.000322789 Search for a local minimum. Step number 44 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 40 39 42 43 44 DE= 1.59D-05 DEPred=-2.71D-05 R=-5.86D-01 Trust test=-5.86D-01 RLast= 3.22D-01 DXMaxT set to 9.65D-02 ITU= -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 ITU= 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00031 0.00041 0.00104 0.00363 0.00757 Eigenvalues --- 0.01057 0.01115 0.01280 0.01545 0.01788 Eigenvalues --- 0.01838 0.01897 0.02021 0.02404 0.02477 Eigenvalues --- 0.02655 0.03115 0.03866 0.04112 0.04735 Eigenvalues --- 0.05087 0.05538 0.06070 0.07383 0.08908 Eigenvalues --- 0.10517 0.10761 0.11063 0.21356 0.22282 Eigenvalues --- 0.26040 0.26763 0.27041 0.27416 0.27518 Eigenvalues --- 0.27679 0.28021 0.34137 0.41973 0.71351 Eigenvalues --- 0.79811 0.83222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 RFO step: Lambda=-2.02597741D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37838 0.55918 0.06244 Iteration 1 RMS(Cart)= 0.02177717 RMS(Int)= 0.00030506 Iteration 2 RMS(Cart)= 0.00029833 RMS(Int)= 0.00017789 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04363 -0.00004 0.00003 0.00001 0.00005 2.04367 R2 2.04499 -0.00003 0.00001 0.00000 0.00001 2.04500 R3 2.51022 -0.00128 -0.00103 0.00025 -0.00076 2.50946 R4 7.13554 0.00072 -0.00720 0.02338 0.01631 7.15185 R5 5.21855 -0.00077 0.00074 0.01727 0.01782 5.23637 R6 2.04696 -0.00014 -0.00024 -0.00001 -0.00025 2.04671 R7 2.04546 -0.00064 0.00031 -0.00088 -0.00053 2.04493 R8 6.78085 -0.00005 0.00494 0.02155 0.02673 6.80759 R9 6.02053 0.00014 -0.05288 0.03808 -0.01474 6.00579 R10 6.35699 0.00011 -0.01224 0.02927 0.01677 6.37376 R11 2.04887 -0.00104 -0.00080 -0.00093 -0.00210 2.04677 R12 2.03994 0.00007 0.00048 -0.00017 0.00031 2.04025 R13 2.52013 -0.00004 0.00089 -0.00058 0.00024 2.52037 R14 2.06590 -0.00004 0.00051 -0.00006 0.00045 2.06635 R15 2.78062 0.00003 -0.00106 -0.00016 -0.00110 2.77952 R16 2.06614 -0.00011 0.00031 -0.00010 0.00020 2.06634 R17 2.51868 0.00109 0.00039 0.00004 0.00055 2.51923 R18 2.03814 0.00154 0.00769 -0.00010 0.00748 2.04563 R19 2.04086 0.00018 0.00003 -0.00007 -0.00004 2.04082 A1 1.97129 0.00012 0.00321 -0.00013 0.00309 1.97438 A2 2.15842 0.00004 -0.00149 -0.00036 -0.00191 2.15651 A3 1.97225 0.00000 0.00461 -0.00020 0.00448 1.97672 A4 1.94457 -0.00020 0.00063 -0.00086 -0.00007 1.94450 A5 2.15348 -0.00016 -0.00173 0.00049 -0.00119 2.15230 A6 1.28440 -0.00007 -0.03315 0.00803 -0.02529 1.25911 A7 1.39736 0.00002 -0.02591 0.00496 -0.02107 1.37630 A8 1.47324 0.00009 0.02576 -0.00688 0.01914 1.49238 A9 1.39644 0.00018 0.02362 -0.00384 0.01983 1.41627 A10 2.15094 0.00022 0.00107 -0.00042 0.00040 2.15134 A11 2.15762 -0.00017 -0.00024 -0.00128 -0.00153 2.15609 A12 2.07942 0.00031 -0.01706 0.00536 -0.01157 2.06785 A13 2.16319 0.00026 -0.03138 0.00863 -0.02264 2.14055 A14 1.97459 -0.00004 -0.00081 0.00171 0.00116 1.97575 A15 0.65024 -0.00004 0.01539 -0.00273 0.01241 0.66264 A16 0.89967 -0.00018 0.01628 -0.00386 0.01233 0.91201 A17 1.82564 -0.00006 0.01034 -0.00215 0.00822 1.83387 A18 1.73936 0.00017 0.00982 0.00080 0.01060 1.74995 A19 1.88183 -0.00011 0.01749 -0.00776 0.00996 1.89179 A20 1.97931 0.00006 -0.00083 0.00088 0.00003 1.97934 A21 2.15055 -0.00006 0.00281 -0.00096 0.00161 2.15216 A22 2.15331 0.00000 -0.00199 0.00008 -0.00165 2.15167 A23 2.07339 0.00009 0.02400 -0.00746 0.01683 2.09022 A24 2.12413 -0.00017 -0.00362 0.00023 -0.00350 2.12063 A25 2.15871 0.00041 0.00521 0.00112 0.00656 2.16527 A26 2.00033 -0.00023 -0.00163 -0.00135 -0.00309 1.99723 A27 1.99878 0.00008 -0.00027 -0.00131 -0.00179 1.99699 A28 2.15847 0.00001 0.00396 0.00215 0.00653 2.16500 A29 2.12581 -0.00009 -0.00365 -0.00084 -0.00469 2.12111 A30 2.13114 -0.00050 -0.00229 -0.00212 -0.00442 2.12672 A31 1.96020 -0.00005 -0.01112 0.00495 -0.00599 1.95421 A32 2.15288 -0.00005 0.00070 0.00166 0.00245 2.15534 A33 2.14679 0.00053 0.00556 -0.00163 0.00397 2.15076 A34 1.98349 -0.00048 -0.00627 -0.00001 -0.00642 1.97707 D1 -3.13420 -0.00017 -0.00448 0.00058 -0.00400 -3.13821 D2 -0.00241 0.00004 0.00103 0.00138 0.00244 0.00003 D3 -2.37323 -0.00008 0.00750 -0.00080 0.00662 -2.36661 D4 -2.03594 -0.00021 0.00336 -0.00111 0.00262 -2.03332 D5 0.00972 -0.00006 -0.00267 0.00023 -0.00254 0.00717 D6 3.14151 0.00015 0.00284 0.00103 0.00390 -3.13777 D7 0.77070 0.00003 0.00930 -0.00115 0.00807 0.77877 D8 1.10798 -0.00009 0.00517 -0.00146 0.00408 1.11206 D9 -1.14472 -0.00010 0.01880 -0.00445 0.01427 -1.13044 D10 1.98708 0.00010 0.02431 -0.00365 0.02072 2.00779 D11 -0.38374 -0.00001 0.03077 -0.00583 0.02489 -0.35885 D12 -0.04645 -0.00014 0.02664 -0.00614 0.02089 -0.02556 D13 -1.22908 -0.00029 0.01153 -0.00294 0.00862 -1.22046 D14 1.90272 -0.00008 0.01704 -0.00214 0.01507 1.91778 D15 -0.46810 -0.00020 0.02351 -0.00432 0.01924 -0.44886 D16 -0.13082 -0.00033 0.01937 -0.00463 0.01524 -0.11557 D17 3.08625 -0.00019 -0.00648 -0.00180 -0.00807 3.07818 D18 -0.36478 -0.00015 -0.02979 0.00200 -0.02791 -0.39270 D19 -1.30409 -0.00008 -0.01532 0.00090 -0.01428 -1.31837 D20 1.52807 -0.00004 -0.03864 0.00470 -0.03413 1.49394 D21 0.91671 -0.00027 -0.01789 0.00171 -0.01556 0.90116 D22 -2.53431 -0.00023 -0.04120 0.00551 -0.03541 -2.56972 D23 -2.39585 -0.00005 -0.05674 0.01289 -0.04373 -2.43959 D24 -0.12943 -0.00001 -0.04408 0.00963 -0.03453 -0.16395 D25 -0.51656 -0.00008 -0.03297 0.00528 -0.02745 -0.54401 D26 1.74987 -0.00003 -0.02032 0.00203 -0.01825 1.73162 D27 1.38862 -0.00007 -0.04951 0.01143 -0.03810 1.35052 D28 -2.62814 -0.00002 -0.03685 0.00817 -0.02890 -2.65704 D29 0.60633 0.00006 0.05184 -0.01365 0.03796 0.64429 D30 -1.34195 -0.00021 0.01654 -0.00950 0.00704 -1.33491 D31 1.80346 -0.00016 0.01937 -0.00932 0.01025 1.81370 D32 -2.01594 0.00000 -0.02290 0.00560 -0.01724 -2.03318 D33 1.13309 0.00004 -0.01844 0.00552 -0.01278 1.12031 D34 3.12879 0.00010 0.00196 -0.00026 0.00153 3.13032 D35 -0.00537 0.00013 0.00642 -0.00034 0.00599 0.00062 D36 -0.00861 0.00014 0.00506 -0.00006 0.00505 -0.00356 D37 3.14041 0.00018 0.00953 -0.00013 0.00951 -3.13326 D38 2.36627 0.00007 0.04818 -0.01387 0.03427 2.40055 D39 -0.79218 0.00022 0.05225 -0.01408 0.03803 -0.75415 D40 -0.76836 0.00011 0.05238 -0.01395 0.03846 -0.72991 D41 2.35637 0.00025 0.05644 -0.01415 0.04221 2.39858 D42 -0.33378 -0.00008 -0.02968 0.00661 -0.02308 -0.35685 D43 0.01553 -0.00027 -0.00913 -0.00274 -0.01164 0.00390 D44 -3.13278 0.00001 -0.00033 0.00127 0.00101 -3.13177 D45 2.78977 0.00008 -0.02531 0.00639 -0.01903 2.77074 D46 3.13908 -0.00011 -0.00476 -0.00296 -0.00759 3.13149 D47 -0.00924 0.00016 0.00404 0.00105 0.00505 -0.00418 Item Value Threshold Converged? Maximum Force 0.001544 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.066980 0.001800 NO RMS Displacement 0.021761 0.001200 NO Predicted change in Energy=-3.321473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.670489 0.602922 -0.474231 2 1 0 -3.398046 1.284223 -0.054638 3 1 0 -2.194937 0.986309 -1.367509 4 6 0 -2.390226 -0.585106 0.048730 5 1 0 -1.658329 -1.262466 -0.373834 6 1 0 -2.866004 -0.973346 0.939745 7 6 0 1.064432 -1.567430 0.327662 8 1 0 0.478992 -1.316145 1.203578 9 1 0 0.991955 -2.607506 0.047230 10 6 0 1.808792 -0.680945 -0.334825 11 1 0 2.396955 -0.969437 -1.210326 12 6 0 1.927915 0.736922 0.037846 13 1 0 2.944262 1.135956 -0.021054 14 6 0 0.899198 1.500942 0.405572 15 1 0 -0.120161 1.141673 0.465900 16 1 0 1.000498 2.543563 0.668221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081466 0.000000 3 H 1.082165 1.805507 0.000000 4 C 1.327948 2.126212 2.124433 0.000000 5 H 2.124669 3.100665 2.516411 1.083075 0.000000 6 H 2.126541 2.523585 3.100645 1.082129 1.807640 7 C 4.393528 5.309594 4.474223 3.602419 2.828167 8 H 4.051801 4.834919 4.365968 3.178129 2.656925 9 H 4.898190 5.867541 5.007322 3.940717 3.001738 10 C 4.661727 5.572392 4.458253 4.217588 3.515766 11 H 5.356597 6.324289 4.993508 4.964880 4.151013 12 C 4.628768 5.354807 4.362926 4.515996 4.126522 13 H 5.658173 6.344130 5.314763 5.605683 5.201992 14 C 3.784594 4.327247 3.603101 3.911424 3.845106 15 H 2.770969 3.322019 2.773125 2.882532 2.975063 16 H 4.306672 4.632025 4.096346 4.655035 4.758266 6 7 8 9 10 6 H 0.000000 7 C 4.021928 0.000000 8 H 3.372850 1.083103 0.000000 9 H 4.283796 1.079655 1.807729 0.000000 10 C 4.854250 1.333722 2.130382 2.127164 0.000000 11 H 5.685205 2.120995 3.102534 2.497748 1.093465 12 C 5.169149 2.477829 2.770089 3.472940 1.470858 13 H 6.255516 3.311141 3.686472 4.222520 2.165381 14 C 4.536979 3.073805 2.957932 4.125089 2.477131 15 H 3.498212 2.960001 2.635151 3.932992 2.771995 16 H 5.233757 4.125570 3.931402 5.188373 3.472304 11 12 13 14 15 11 H 0.000000 12 C 2.165547 0.000000 13 H 2.479232 1.093461 0.000000 14 C 3.310162 1.333119 2.120734 0.000000 15 H 3.688142 2.131119 3.102877 1.082500 0.000000 16 H 4.221398 2.126365 2.496934 1.079956 1.806130 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 -2.737299 0.517377 -0.363013 2 1 0 -3.466081 1.178142 0.086247 3 1 0 -2.314076 0.910725 -1.278022 4 6 0 -2.397528 -0.658910 0.151137 5 1 0 -1.664667 -1.315619 -0.301301 6 1 0 -2.820928 -1.057129 1.063911 7 6 0 1.094758 -1.533580 0.278864 8 1 0 0.541476 -1.296014 1.179172 9 1 0 1.041939 -2.576762 0.005671 10 6 0 1.781178 -0.628001 -0.419398 11 1 0 2.338344 -0.902670 -1.319281 12 6 0 1.873044 0.794675 -0.057493 13 1 0 2.872975 1.224351 -0.163193 14 6 0 0.838684 1.528639 0.353120 15 1 0 -0.165417 1.138623 0.460240 16 1 0 0.919413 2.575160 0.607252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4380405 1.5827643 1.2416028 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 130.3434999437 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000700 0.000757 0.001599 Ang= -0.22 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) = 0.707211454342E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0034 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 0.000040092 -0.000709588 0.000235134 2 1 -0.000018703 -0.000030185 -0.000061335 3 1 -0.000014143 0.000131475 0.000072330 4 6 -0.000021898 0.000674138 0.000031979 5 1 -0.000125595 -0.000045174 0.000085081 6 1 0.000187731 0.000102344 -0.000359454 7 6 -0.000377265 0.000272835 0.000368291 8 1 0.000451309 -0.000257118 -0.000604211 9 1 0.000099070 -0.000093110 0.000134982 10 6 -0.000243160 0.000002044 0.000129919 11 1 0.000037077 -0.000047244 -0.000050737 12 6 0.000273097 -0.000382271 -0.000142415 13 1 0.000037700 0.000015418 0.000019123 14 6 -0.000011296 0.000441599 0.000231934 15 1 -0.000265665 -0.000151249 -0.000044087 16 1 -0.000048353 0.000076085 -0.000046534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709588 RMS 0.000247819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000666441 RMS 0.000124550 Search for a local minimum. Step number 45 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 39 42 43 44 45 DE= -3.48D-05 DEPred=-3.32D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.6237D-01 4.9905D-01 Trust test= 1.05D+00 RLast= 1.66D-01 DXMaxT set to 1.62D-01 ITU= 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 ITU= 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00029 0.00042 0.00123 0.00349 0.00757 Eigenvalues --- 0.01035 0.01159 0.01282 0.01553 0.01677 Eigenvalues --- 0.01831 0.01894 0.02021 0.02315 0.02483 Eigenvalues --- 0.02736 0.03118 0.03874 0.04210 0.04922 Eigenvalues --- 0.05233 0.05666 0.06100 0.07596 0.08786 Eigenvalues --- 0.10525 0.10732 0.11098 0.20768 0.21728 Eigenvalues --- 0.26066 0.26815 0.27028 0.27363 0.27476 Eigenvalues --- 0.27597 0.28001 0.32174 0.41681 0.72344 Eigenvalues --- 0.74292 0.83689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 RFO step: Lambda=-2.76392512D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26177 -0.11220 -0.08334 -0.06622 Iteration 1 RMS(Cart)= 0.00937162 RMS(Int)= 0.00008614 Iteration 2 RMS(Cart)= 0.00005786 RMS(Int)= 0.00007139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04367 -0.00003 -0.00002 0.00014 0.00012 2.04380 R2 2.04500 -0.00002 -0.00001 0.00003 0.00002 2.04501 R3 2.50946 -0.00063 0.00011 -0.00088 -0.00077 2.50868 R4 7.15185 0.00003 0.00714 -0.00126 0.00581 7.15766 R5 5.23637 -0.00013 0.00442 -0.00699 -0.00248 5.23389 R6 2.04671 -0.00009 0.00003 -0.00020 -0.00016 2.04655 R7 2.04493 -0.00041 0.00009 -0.00031 -0.00024 2.04469 R8 6.80759 -0.00006 0.00482 0.00058 0.00531 6.81289 R9 6.00579 0.00011 0.01146 0.00896 0.02041 6.02621 R10 6.37376 0.00001 0.00791 0.00227 0.01026 6.38403 R11 2.04677 -0.00067 -0.00014 -0.00173 -0.00172 2.04505 R12 2.04025 0.00005 -0.00004 0.00013 0.00009 2.04034 R13 2.52037 -0.00013 -0.00017 -0.00008 -0.00021 2.52016 R14 2.06635 0.00007 -0.00002 0.00029 0.00027 2.06662 R15 2.77952 0.00001 -0.00005 0.00023 0.00014 2.77966 R16 2.06634 0.00004 -0.00002 0.00009 0.00007 2.06641 R17 2.51923 0.00041 -0.00004 0.00059 0.00050 2.51973 R18 2.04563 0.00017 0.00049 0.00068 0.00122 2.04685 R19 2.04082 0.00006 -0.00002 0.00001 -0.00001 2.04081 A1 1.97438 -0.00006 0.00000 -0.00122 -0.00124 1.97314 A2 2.15651 0.00004 0.00005 0.00087 0.00099 2.15749 A3 1.97672 -0.00001 -0.00032 0.00417 0.00382 1.98055 A4 1.94450 0.00001 -0.00051 0.00583 0.00527 1.94977 A5 2.15230 0.00002 -0.00006 0.00035 0.00025 2.15255 A6 1.25911 0.00003 0.00298 0.00486 0.00791 1.26702 A7 1.37630 0.00003 0.00202 0.00270 0.00476 1.38105 A8 1.49238 -0.00003 -0.00243 -0.00744 -0.00997 1.48241 A9 1.41627 -0.00004 -0.00153 -0.00707 -0.00861 1.40765 A10 2.15134 0.00014 -0.00020 0.00122 0.00112 2.15246 A11 2.15609 -0.00006 -0.00023 -0.00005 -0.00028 2.15580 A12 2.06785 0.00016 0.00195 0.00616 0.00804 2.07589 A13 2.14055 0.00012 0.00321 0.01040 0.01355 2.15410 A14 1.97575 -0.00007 0.00043 -0.00117 -0.00084 1.97492 A15 0.66264 -0.00002 -0.00098 -0.00766 -0.00854 0.65410 A16 0.91201 -0.00012 -0.00115 -0.00877 -0.00987 0.90213 A17 1.83387 -0.00007 -0.00084 -0.00149 -0.00234 1.83153 A18 1.74995 0.00004 -0.00017 0.00302 0.00286 1.75281 A19 1.89179 -0.00003 -0.00256 -0.00582 -0.00845 1.88334 A20 1.97934 0.00000 0.00031 -0.00023 0.00007 1.97941 A21 2.15216 -0.00002 -0.00046 -0.00016 -0.00053 2.15163 A22 2.15167 0.00002 0.00015 0.00038 0.00046 2.15212 A23 2.09022 0.00004 -0.00302 -0.00218 -0.00532 2.08490 A24 2.12063 -0.00006 0.00007 0.00002 0.00015 2.12078 A25 2.16527 0.00006 0.00031 -0.00001 0.00019 2.16546 A26 1.99723 0.00000 -0.00038 -0.00001 -0.00034 1.99689 A27 1.99699 0.00003 -0.00036 0.00014 -0.00014 1.99685 A28 2.16500 -0.00004 0.00065 -0.00055 -0.00006 2.16494 A29 2.12111 0.00001 -0.00029 0.00041 0.00021 2.12132 A30 2.12672 -0.00010 -0.00094 0.00148 0.00053 2.12725 A31 1.95421 -0.00002 0.00156 -0.00052 0.00096 1.95518 A32 2.15534 -0.00015 0.00052 -0.00114 -0.00067 2.15467 A33 2.15076 0.00013 -0.00010 0.00130 0.00119 2.15195 A34 1.97707 0.00002 -0.00042 -0.00016 -0.00053 1.97655 D1 -3.13821 -0.00004 -0.00004 -0.00137 -0.00137 -3.13958 D2 0.00003 0.00001 0.00056 -0.00170 -0.00115 -0.00111 D3 -2.36661 0.00000 -0.00041 -0.00808 -0.00847 -2.37508 D4 -2.03332 -0.00008 -0.00008 -0.00763 -0.00786 -2.04118 D5 0.00717 -0.00005 -0.00025 -0.00094 -0.00115 0.00603 D6 -3.13777 0.00000 0.00035 -0.00127 -0.00092 -3.13870 D7 0.77877 -0.00001 -0.00062 -0.00765 -0.00824 0.77053 D8 1.11206 -0.00009 -0.00029 -0.00720 -0.00764 1.10442 D9 -1.13044 -0.00006 -0.00217 -0.00127 -0.00341 -1.13386 D10 2.00779 0.00000 -0.00157 -0.00160 -0.00319 2.00460 D11 -0.35885 -0.00001 -0.00253 -0.00798 -0.01051 -0.36936 D12 -0.02556 -0.00010 -0.00220 -0.00753 -0.00990 -0.03546 D13 -1.22046 -0.00006 -0.00166 0.00112 -0.00055 -1.22100 D14 1.91778 0.00000 -0.00105 0.00079 -0.00032 1.91746 D15 -0.44886 -0.00001 -0.00202 -0.00559 -0.00764 -0.45650 D16 -0.11557 -0.00010 -0.00169 -0.00514 -0.00703 -0.12261 D17 3.07818 -0.00005 0.00004 0.00109 0.00103 3.07921 D18 -0.39270 -0.00001 0.00139 0.00827 0.00968 -0.38302 D19 -1.31837 -0.00010 0.00115 0.00060 0.00170 -1.31667 D20 1.49394 -0.00006 0.00251 0.00778 0.01035 1.50428 D21 0.90116 -0.00008 0.00133 0.00277 0.00385 0.90501 D22 -2.56972 -0.00004 0.00268 0.00995 0.01250 -2.55722 D23 -2.43959 -0.00006 0.00516 0.01372 0.01886 -2.42072 D24 -0.16395 -0.00003 0.00373 0.01293 0.01669 -0.14726 D25 -0.54401 -0.00002 0.00261 0.00743 0.00995 -0.53406 D26 1.73162 0.00001 0.00117 0.00663 0.00778 1.73940 D27 1.35052 -0.00005 0.00434 0.00851 0.01286 1.36338 D28 -2.65704 -0.00002 0.00290 0.00771 0.01069 -2.64635 D29 0.64429 0.00004 -0.00506 -0.01187 -0.01683 0.62746 D30 -1.33491 -0.00008 -0.00294 -0.00928 -0.01222 -1.34713 D31 1.81370 -0.00005 -0.00276 -0.00861 -0.01144 1.80227 D32 -2.03318 0.00000 0.00246 0.00202 0.00446 -2.02872 D33 1.12031 0.00003 0.00252 0.00256 0.00504 1.12535 D34 3.13032 0.00001 -0.00028 0.00052 0.00031 3.13062 D35 0.00062 0.00005 -0.00022 0.00106 0.00089 0.00151 D36 -0.00356 0.00005 -0.00008 0.00125 0.00116 -0.00240 D37 -3.13326 0.00008 -0.00002 0.00179 0.00174 -3.13152 D38 2.40055 0.00000 -0.00534 -0.01374 -0.01907 2.38148 D39 -0.75415 0.00003 -0.00549 -0.01374 -0.01917 -0.77332 D40 -0.72991 0.00003 -0.00528 -0.01324 -0.01853 -0.74844 D41 2.39858 0.00006 -0.00543 -0.01324 -0.01863 2.37995 D42 -0.35685 0.00001 0.00259 0.00858 0.01116 -0.34570 D43 0.00390 -0.00003 -0.00056 0.00158 0.00093 0.00482 D44 -3.13177 0.00000 0.00074 0.00091 0.00159 -3.13018 D45 2.77074 0.00004 0.00242 0.00857 0.01105 2.78179 D46 3.13149 0.00000 -0.00072 0.00158 0.00082 3.13230 D47 -0.00418 0.00003 0.00058 0.00091 0.00148 -0.00270 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.031668 0.001800 NO RMS Displacement 0.009382 0.001200 NO Predicted change in Energy=-4.768424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.674243 0.602556 -0.480023 2 1 0 -3.405141 1.284400 -0.067002 3 1 0 -2.202954 0.979679 -1.378225 4 6 0 -2.385745 -0.577810 0.054637 5 1 0 -1.651547 -1.256254 -0.361935 6 1 0 -2.856898 -0.958925 0.951017 7 6 0 1.068865 -1.572761 0.325571 8 1 0 0.491376 -1.327841 1.207425 9 1 0 0.996079 -2.611444 0.039917 10 6 0 1.805720 -0.680750 -0.337660 11 1 0 2.386571 -0.962357 -1.220433 12 6 0 1.926614 0.734787 0.043490 13 1 0 2.944963 1.130286 -0.004296 14 6 0 0.897133 1.500746 0.405965 15 1 0 -0.124281 1.143760 0.455809 16 1 0 0.998292 2.542055 0.673807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081531 0.000000 3 H 1.082175 1.804831 0.000000 4 C 1.327538 2.126450 2.124212 0.000000 5 H 2.124859 3.101128 2.517199 1.082989 0.000000 6 H 2.125902 2.523775 3.100193 1.082003 1.806964 7 C 4.403618 5.322989 4.485830 3.605227 2.823736 8 H 4.073703 4.861153 4.389721 3.188932 2.657091 9 H 4.906261 5.878756 5.014091 3.946215 3.001325 10 C 4.662318 5.575674 4.461980 4.211041 3.504924 11 H 5.348738 6.318405 4.985995 4.954662 4.138816 12 C 4.632433 5.361147 4.374309 4.507713 4.114833 13 H 5.663947 6.352283 5.330236 5.597992 5.191472 14 C 3.787670 4.333597 3.614607 3.901424 3.832295 15 H 2.769655 3.325230 2.776956 2.870359 2.959952 16 H 4.310509 4.639042 4.110940 4.644204 4.745688 6 7 8 9 10 6 H 0.000000 7 C 4.022387 0.000000 8 H 3.378281 1.082195 0.000000 9 H 4.290263 1.079703 1.807052 0.000000 10 C 4.845418 1.333609 2.129205 2.127360 0.000000 11 H 5.675313 2.121101 3.101586 2.498287 1.093608 12 C 5.155022 2.477919 2.769312 3.473208 1.470931 13 H 6.240114 3.306814 3.678416 4.219081 2.165377 14 C 4.521041 3.079351 2.967807 4.129635 2.477384 15 H 3.483348 2.969857 2.655706 3.940778 2.771882 16 H 5.214997 4.130128 3.939264 5.192337 3.472963 11 12 13 14 15 11 H 0.000000 12 C 2.165493 0.000000 13 H 2.483937 1.093498 0.000000 14 C 3.306127 1.333384 2.121124 0.000000 15 H 3.681018 2.131533 3.103568 1.083147 0.000000 16 H 4.218574 2.127274 2.498489 1.079952 1.806355 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 -2.743072 0.508296 -0.366575 2 1 0 -3.477152 1.167381 0.076642 3 1 0 -2.326137 0.896147 -1.286813 4 6 0 -2.390719 -0.658725 0.159036 5 1 0 -1.653621 -1.314321 -0.287893 6 1 0 -2.807466 -1.050573 1.077462 7 6 0 1.104385 -1.535200 0.276117 8 1 0 0.559582 -1.305040 1.182407 9 1 0 1.053961 -2.577298 -0.001815 10 6 0 1.779673 -0.622521 -0.423538 11 1 0 2.329034 -0.889238 -1.330755 12 6 0 1.869685 0.798358 -0.053892 13 1 0 2.870814 1.227678 -0.149619 14 6 0 0.832353 1.531170 0.352112 15 1 0 -0.173048 1.140248 0.449881 16 1 0 0.910205 2.576751 0.610947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4332967 1.5825732 1.2419865 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 130.3381315444 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000067 -0.000418 -0.001416 Ang= 0.17 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) = 0.707134922920E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0034 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 -0.000044924 -0.000179040 -0.000078080 2 1 0.000005854 -0.000086647 0.000014588 3 1 0.000005128 0.000102965 0.000029363 4 6 -0.000002164 0.000247486 0.000274216 5 1 -0.000046859 -0.000010799 0.000029004 6 1 0.000120744 0.000046698 -0.000270554 7 6 -0.000184563 0.000203731 0.000148197 8 1 0.000172868 -0.000176880 -0.000223530 9 1 0.000092055 -0.000059996 0.000084668 10 6 -0.000111947 -0.000006554 0.000016182 11 1 0.000022643 -0.000017794 -0.000009629 12 6 -0.000097457 -0.000018498 0.000006068 13 1 0.000007231 0.000004225 -0.000005392 14 6 -0.000004171 0.000021902 0.000079730 15 1 0.000029721 -0.000068062 -0.000056022 16 1 0.000035842 -0.000002738 -0.000038809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274216 RMS 0.000107909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277638 RMS 0.000053153 Search for a local minimum. Step number 46 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 40 39 42 43 44 45 46 DE= -7.65D-06 DEPred=-4.77D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 7.60D-02 DXNew= 2.7307D-01 2.2805D-01 Trust test= 1.60D+00 RLast= 7.60D-02 DXMaxT set to 2.28D-01 ITU= 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 ITU= 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00042 0.00113 0.00308 0.00726 Eigenvalues --- 0.00883 0.01165 0.01268 0.01450 0.01558 Eigenvalues --- 0.01839 0.01894 0.02022 0.02246 0.02508 Eigenvalues --- 0.02737 0.03148 0.03798 0.04304 0.04923 Eigenvalues --- 0.05230 0.05684 0.06255 0.08100 0.09253 Eigenvalues --- 0.10527 0.10715 0.11071 0.20140 0.22776 Eigenvalues --- 0.25961 0.26793 0.27066 0.27245 0.27557 Eigenvalues --- 0.27680 0.28012 0.30152 0.41686 0.74804 Eigenvalues --- 0.78018 0.85022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.14957365D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04570 -0.64400 -0.10495 -0.29399 -0.00277 Iteration 1 RMS(Cart)= 0.01723630 RMS(Int)= 0.00023310 Iteration 2 RMS(Cart)= 0.00019523 RMS(Int)= 0.00015906 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04380 -0.00005 0.00014 -0.00008 0.00006 2.04386 R2 2.04501 0.00001 0.00002 -0.00011 -0.00009 2.04493 R3 2.50868 -0.00015 -0.00066 0.00040 -0.00026 2.50842 R4 7.15766 -0.00003 0.01546 -0.00681 0.00847 7.16613 R5 5.23389 -0.00002 0.00424 -0.00918 -0.00475 5.22914 R6 2.04655 -0.00004 -0.00018 0.00013 -0.00004 2.04651 R7 2.04469 -0.00027 -0.00077 -0.00053 -0.00134 2.04335 R8 6.81289 -0.00003 0.01445 -0.00539 0.00894 6.82183 R9 6.02621 0.00006 0.03930 0.00229 0.04153 6.06774 R10 6.38403 -0.00002 0.02301 -0.00637 0.01684 6.40087 R11 2.04505 -0.00028 -0.00237 0.00002 -0.00206 2.04299 R12 2.04034 0.00003 -0.00001 0.00024 0.00023 2.04057 R13 2.52016 -0.00007 -0.00054 0.00011 -0.00033 2.51983 R14 2.06662 0.00002 0.00023 -0.00001 0.00022 2.06684 R15 2.77966 -0.00002 0.00022 -0.00024 -0.00013 2.77952 R16 2.06641 0.00001 0.00001 0.00007 0.00008 2.06649 R17 2.51973 -0.00008 0.00060 -0.00085 -0.00040 2.51933 R18 2.04685 -0.00002 0.00041 0.00049 0.00103 2.04788 R19 2.04081 -0.00001 -0.00004 -0.00003 -0.00006 2.04075 A1 1.97314 -0.00001 -0.00157 0.00090 -0.00079 1.97235 A2 2.15749 -0.00004 0.00087 -0.00143 -0.00035 2.15714 A3 1.98055 0.00002 0.00380 0.00200 0.00567 1.98621 A4 1.94977 0.00004 0.00536 0.00211 0.00732 1.95709 A5 2.15255 0.00005 0.00070 0.00054 0.00115 2.15369 A6 1.26702 0.00003 0.01308 0.00398 0.01723 1.28425 A7 1.38105 0.00002 0.00820 0.00329 0.01157 1.39262 A8 1.48241 -0.00004 -0.01438 -0.00541 -0.01995 1.46246 A9 1.40765 -0.00006 -0.01177 -0.00521 -0.01698 1.39067 A10 2.15246 0.00004 0.00084 0.00091 0.00211 2.15457 A11 2.15580 0.00000 -0.00086 -0.00015 -0.00109 2.15471 A12 2.07589 0.00005 0.01144 0.00609 0.01742 2.09331 A13 2.15410 0.00005 0.01922 0.00836 0.02741 2.18151 A14 1.97492 -0.00004 0.00002 -0.00075 -0.00101 1.97390 A15 0.65410 0.00000 -0.01102 -0.00374 -0.01456 0.63954 A16 0.90213 -0.00004 -0.01290 -0.00348 -0.01622 0.88591 A17 1.83153 -0.00003 -0.00381 -0.00302 -0.00688 1.82465 A18 1.75281 0.00005 0.00287 0.00431 0.00722 1.76003 A19 1.88334 -0.00003 -0.01269 -0.00576 -0.01857 1.86477 A20 1.97941 -0.00001 0.00043 -0.00039 -0.00010 1.97931 A21 2.15163 0.00001 -0.00114 0.00122 0.00032 2.15195 A22 2.15212 0.00000 0.00071 -0.00084 -0.00024 2.15188 A23 2.08490 0.00000 -0.00938 -0.00310 -0.01278 2.07212 A24 2.12078 0.00000 0.00041 -0.00027 0.00022 2.12100 A25 2.16546 -0.00001 0.00043 0.00051 0.00077 2.16622 A26 1.99689 0.00001 -0.00084 -0.00025 -0.00101 1.99588 A27 1.99685 -0.00001 -0.00076 -0.00046 -0.00107 1.99578 A28 2.16494 0.00001 0.00072 0.00020 0.00060 2.16554 A29 2.12132 -0.00001 0.00004 0.00027 0.00047 2.12179 A30 2.12725 -0.00001 0.00005 0.00050 0.00058 2.12783 A31 1.95518 0.00000 0.00367 0.00108 0.00456 1.95974 A32 2.15467 -0.00007 -0.00007 -0.00041 -0.00059 2.15408 A33 2.15195 0.00001 0.00008 -0.00056 -0.00051 2.15145 A34 1.97655 0.00006 -0.00001 0.00098 0.00109 1.97764 D1 -3.13958 -0.00001 -0.00087 0.00072 -0.00006 -3.13964 D2 -0.00111 0.00003 -0.00080 0.00190 0.00107 -0.00004 D3 -2.37508 0.00001 -0.00960 -0.00140 -0.01101 -2.38609 D4 -2.04118 -0.00003 -0.00880 0.00005 -0.00907 -2.05025 D5 0.00603 -0.00004 -0.00083 -0.00021 -0.00093 0.00509 D6 -3.13870 0.00000 -0.00076 0.00097 0.00020 -3.13850 D7 0.77053 -0.00002 -0.00956 -0.00233 -0.01189 0.75864 D8 1.10442 -0.00006 -0.00876 -0.00088 -0.00995 1.09448 D9 -1.13386 -0.00002 -0.00608 -0.00088 -0.00692 -1.14078 D10 2.00460 0.00002 -0.00602 0.00030 -0.00579 1.99881 D11 -0.36936 0.00000 -0.01481 -0.00301 -0.01788 -0.38724 D12 -0.03546 -0.00004 -0.01401 -0.00156 -0.01594 -0.05140 D13 -1.22100 0.00000 -0.00201 -0.00021 -0.00221 -1.22321 D14 1.91746 0.00004 -0.00195 0.00097 -0.00108 1.91638 D15 -0.45650 0.00002 -0.01074 -0.00233 -0.01316 -0.46966 D16 -0.12261 -0.00002 -0.00994 -0.00088 -0.01122 -0.13383 D17 3.07921 -0.00005 0.00062 -0.00374 -0.00341 3.07580 D18 -0.38302 -0.00005 0.01232 -0.00061 0.01167 -0.37135 D19 -1.31667 -0.00005 0.00272 -0.00172 0.00093 -1.31574 D20 1.50428 -0.00005 0.01442 0.00141 0.01601 1.52030 D21 0.90501 0.00001 0.00574 -0.00002 0.00519 0.91020 D22 -2.55722 0.00001 0.01744 0.00311 0.02028 -2.53695 D23 -2.42072 -0.00002 0.02768 0.00570 0.03344 -2.38729 D24 -0.14726 -0.00001 0.02349 0.00425 0.02780 -0.11946 D25 -0.53406 -0.00001 0.01414 -0.00063 0.01334 -0.52072 D26 1.73940 0.00000 0.00995 -0.00208 0.00770 1.74711 D27 1.36338 -0.00004 0.02051 0.00261 0.02325 1.38662 D28 -2.64635 -0.00003 0.01632 0.00116 0.01761 -2.62874 D29 0.62746 0.00000 -0.02577 -0.00624 -0.03181 0.59565 D30 -1.34713 -0.00010 -0.01742 -0.00906 -0.02641 -1.37354 D31 1.80227 -0.00007 -0.01668 -0.00771 -0.02442 1.77784 D32 -2.02872 -0.00002 0.00790 0.00094 0.00878 -2.01994 D33 1.12535 0.00001 0.00818 0.00224 0.01035 1.13569 D34 3.13062 -0.00001 0.00011 -0.00030 -0.00005 3.13057 D35 0.00151 0.00001 0.00039 0.00099 0.00151 0.00302 D36 -0.00240 0.00002 0.00092 0.00117 0.00212 -0.00028 D37 -3.13152 0.00005 0.00121 0.00247 0.00369 -3.12783 D38 2.38148 -0.00002 -0.02774 -0.00776 -0.03548 2.34599 D39 -0.77332 0.00000 -0.02820 -0.00772 -0.03578 -0.80910 D40 -0.74844 0.00000 -0.02748 -0.00655 -0.03403 -0.78246 D41 2.37995 0.00002 -0.02794 -0.00651 -0.03432 2.34563 D42 -0.34570 -0.00002 0.01578 0.00288 0.01865 -0.32705 D43 0.00482 -0.00003 0.00050 0.00010 0.00039 0.00521 D44 -3.13018 -0.00002 0.00202 -0.00093 0.00094 -3.12925 D45 2.78179 0.00000 0.01530 0.00292 0.01832 2.80011 D46 3.13230 -0.00002 0.00001 0.00014 0.00007 3.13237 D47 -0.00270 0.00000 0.00153 -0.00090 0.00061 -0.00209 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.053574 0.001800 NO RMS Displacement 0.017264 0.001200 NO Predicted change in Energy=-6.517642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.681469 0.603045 -0.491139 2 1 0 -3.417480 1.283694 -0.085202 3 1 0 -2.221112 0.970233 -1.399019 4 6 0 -2.375422 -0.563648 0.063080 5 1 0 -1.636716 -1.242619 -0.344507 6 1 0 -2.836802 -0.932704 0.968685 7 6 0 1.077609 -1.583548 0.324196 8 1 0 0.515115 -1.351781 1.217880 9 1 0 1.006202 -2.619805 0.029080 10 6 0 1.798523 -0.680838 -0.341723 11 1 0 2.365165 -0.949637 -1.237768 12 6 0 1.921857 0.730617 0.053261 13 1 0 2.943546 1.119363 0.024054 14 6 0 0.892072 1.500230 0.406229 15 1 0 -0.132573 1.148787 0.437494 16 1 0 0.996291 2.538739 0.683465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081564 0.000000 3 H 1.082129 1.804347 0.000000 4 C 1.327401 2.126157 2.124696 0.000000 5 H 2.125908 3.101712 2.519966 1.082966 0.000000 6 H 2.124556 2.521961 3.099398 1.081293 1.805748 7 C 4.424548 5.347383 4.513627 3.609959 2.816195 8 H 4.118282 4.910097 4.441492 3.210907 2.661456 9 H 4.925069 5.900790 5.034223 3.957818 3.003535 10 C 4.662726 5.579595 4.472290 4.195166 3.480872 11 H 5.332616 6.305169 4.974519 4.930959 4.110815 12 C 4.637161 5.369691 4.396672 4.487964 4.088437 13 H 5.672108 6.364086 5.359204 5.579021 5.166584 14 C 3.792151 4.342882 3.637544 3.879930 3.805468 15 H 2.767141 3.328967 2.786872 2.846575 2.931346 16 H 4.318857 4.652672 4.141090 4.623649 4.721029 6 7 8 9 10 6 H 0.000000 7 C 4.020147 0.000000 8 H 3.387193 1.081104 0.000000 9 H 4.300913 1.079825 1.806184 0.000000 10 C 4.823572 1.333436 2.128301 2.127172 0.000000 11 H 5.650591 2.121173 3.100744 2.498229 1.093724 12 C 5.123424 2.478209 2.769773 3.473375 1.470860 13 H 6.206104 3.298111 3.664567 4.211259 2.164623 14 C 4.487764 3.090443 2.989120 4.138835 2.477528 15 H 3.453639 2.990490 2.698396 3.958017 2.771974 16 H 5.179273 4.138712 3.956422 5.199894 3.472790 11 12 13 14 15 11 H 0.000000 12 C 2.164839 0.000000 13 H 2.491481 1.093538 0.000000 14 C 3.297662 1.333172 2.121241 0.000000 15 H 3.667231 2.131475 3.103918 1.083691 0.000000 16 H 4.211143 2.126767 2.498251 1.079918 1.807430 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 -2.754384 0.490302 -0.371671 2 1 0 -3.497242 1.143132 0.066227 3 1 0 -2.352999 0.870347 -1.301970 4 6 0 -2.375272 -0.659794 0.171973 5 1 0 -1.629870 -1.310849 -0.267708 6 1 0 -2.777711 -1.041760 1.100057 7 6 0 1.124779 -1.538119 0.271936 8 1 0 0.596498 -1.323907 1.190533 9 1 0 1.081486 -2.578147 -0.015272 10 6 0 1.776009 -0.611058 -0.431276 11 1 0 2.309819 -0.862118 -1.352280 12 6 0 1.860665 0.806542 -0.048300 13 1 0 2.863206 1.235972 -0.127837 14 6 0 0.818480 1.536107 0.350365 15 1 0 -0.188426 1.143843 0.431950 16 1 0 0.893578 2.579602 0.618138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4229319 1.5835231 1.2434005 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 130.3380015772 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000053 -0.000916 -0.003049 Ang= -0.36 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) = 0.707061799857E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0034 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 0.000003560 0.000041409 -0.000192412 2 1 -0.000020238 -0.000090150 0.000020433 3 1 0.000036947 0.000030117 0.000015436 4 6 0.000014198 0.000150776 0.000107995 5 1 0.000006591 0.000104786 -0.000069541 6 1 -0.000022416 -0.000123712 0.000108968 7 6 0.000100191 0.000079760 -0.000117328 8 1 -0.000133070 -0.000025132 0.000186018 9 1 0.000027786 -0.000018464 0.000030506 10 6 -0.000003407 -0.000160285 -0.000119450 11 1 0.000018171 -0.000020828 -0.000019205 12 6 -0.000046047 0.000085929 0.000029392 13 1 0.000034162 0.000023661 -0.000008780 14 6 -0.000242373 -0.000127749 0.000044861 15 1 0.000272386 0.000046630 -0.000007773 16 1 -0.000046441 0.000003254 -0.000009121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272386 RMS 0.000093824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197213 RMS 0.000046216 Search for a local minimum. Step number 47 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 40 42 43 44 45 46 47 DE= -7.31D-06 DEPred=-6.52D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 3.8353D-01 4.1203D-01 Trust test= 1.12D+00 RLast= 1.37D-01 DXMaxT set to 3.84D-01 ITU= 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 ITU= 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00042 0.00107 0.00311 0.00602 Eigenvalues --- 0.00788 0.01156 0.01270 0.01461 0.01553 Eigenvalues --- 0.01837 0.01922 0.02018 0.02246 0.02528 Eigenvalues --- 0.02759 0.03070 0.03784 0.04141 0.04867 Eigenvalues --- 0.05233 0.05617 0.06224 0.07854 0.09202 Eigenvalues --- 0.10474 0.10680 0.11025 0.20534 0.22080 Eigenvalues --- 0.26011 0.26714 0.27048 0.27194 0.27566 Eigenvalues --- 0.27700 0.27994 0.33875 0.41414 0.72402 Eigenvalues --- 0.77775 0.83516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-6.25083715D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96855 0.44788 -0.31619 -0.00368 -0.09656 Iteration 1 RMS(Cart)= 0.00662146 RMS(Int)= 0.00009261 Iteration 2 RMS(Cart)= 0.00002741 RMS(Int)= 0.00008932 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04386 -0.00004 0.00005 -0.00003 0.00002 2.04388 R2 2.04493 0.00001 0.00001 -0.00005 -0.00004 2.04489 R3 2.50842 0.00000 -0.00024 0.00000 -0.00024 2.50818 R4 7.16613 -0.00011 0.00469 -0.00365 0.00094 7.16707 R5 5.22914 0.00008 0.00080 -0.00220 -0.00131 5.22783 R6 2.04651 -0.00004 -0.00006 0.00005 -0.00001 2.04650 R7 2.04335 0.00016 -0.00021 0.00016 -0.00008 2.04327 R8 6.82183 0.00005 0.00403 0.00281 0.00678 6.82862 R9 6.06774 0.00001 0.01344 0.00283 0.01623 6.08397 R10 6.40087 -0.00004 0.00722 -0.00005 0.00728 6.40814 R11 2.04299 0.00019 -0.00078 0.00010 -0.00051 2.04248 R12 2.04057 0.00001 -0.00001 0.00009 0.00008 2.04066 R13 2.51983 -0.00002 -0.00019 -0.00014 -0.00027 2.51956 R14 2.06684 0.00003 0.00007 0.00002 0.00009 2.06693 R15 2.77952 0.00010 0.00012 0.00039 0.00045 2.77997 R16 2.06649 0.00004 0.00000 0.00003 0.00003 2.06652 R17 2.51933 0.00000 0.00023 0.00016 0.00031 2.51964 R18 2.04788 -0.00020 -0.00004 -0.00070 -0.00067 2.04721 R19 2.04075 0.00000 -0.00001 0.00001 0.00000 2.04075 A1 1.97235 0.00003 -0.00067 0.00076 0.00001 1.97236 A2 2.15714 -0.00007 0.00042 -0.00080 -0.00024 2.15690 A3 1.98621 0.00002 0.00122 0.00312 0.00427 1.99048 A4 1.95709 0.00005 0.00192 0.00351 0.00536 1.96245 A5 2.15369 0.00004 0.00025 0.00004 0.00023 2.15392 A6 1.28425 0.00002 0.00506 0.00047 0.00562 1.28987 A7 1.39262 0.00000 0.00328 0.00082 0.00415 1.39677 A8 1.46246 -0.00003 -0.00537 -0.00305 -0.00851 1.45395 A9 1.39067 -0.00005 -0.00454 -0.00385 -0.00839 1.38229 A10 2.15457 -0.00004 0.00028 -0.00053 -0.00003 2.15454 A11 2.15471 0.00005 -0.00022 0.00026 -0.00001 2.15470 A12 2.09331 0.00001 0.00412 0.00310 0.00716 2.10046 A13 2.18151 0.00003 0.00709 0.00414 0.01112 2.19264 A14 1.97390 -0.00001 -0.00006 0.00027 0.00004 1.97394 A15 0.63954 -0.00002 -0.00415 -0.00301 -0.00704 0.63250 A16 0.88591 0.00001 -0.00481 -0.00288 -0.00759 0.87832 A17 1.82465 -0.00003 -0.00144 -0.00128 -0.00275 1.82190 A18 1.76003 0.00002 0.00061 0.00332 0.00395 1.76398 A19 1.86477 0.00000 -0.00447 -0.00276 -0.00730 1.85747 A20 1.97931 -0.00002 0.00015 -0.00083 -0.00075 1.97855 A21 2.15195 0.00006 -0.00047 0.00068 0.00033 2.15228 A22 2.15188 -0.00003 0.00032 0.00014 0.00041 2.15230 A23 2.07212 -0.00001 -0.00354 0.00033 -0.00338 2.06874 A24 2.12100 0.00002 0.00024 -0.00014 0.00015 2.12115 A25 2.16622 -0.00007 -0.00007 0.00018 0.00002 2.16625 A26 1.99588 0.00005 -0.00017 -0.00005 -0.00018 1.99570 A27 1.99578 0.00001 -0.00017 -0.00029 -0.00038 1.99540 A28 2.16554 -0.00001 0.00001 0.00034 0.00018 2.16572 A29 2.12179 0.00000 0.00016 -0.00005 0.00019 2.12198 A30 2.12783 0.00004 0.00018 0.00111 0.00131 2.12914 A31 1.95974 -0.00007 0.00130 -0.00196 -0.00077 1.95897 A32 2.15408 -0.00003 -0.00013 -0.00047 -0.00065 2.15343 A33 2.15145 0.00002 0.00001 0.00064 0.00064 2.15209 A34 1.97764 0.00000 0.00012 -0.00017 0.00001 1.97765 D1 -3.13964 0.00000 -0.00026 -0.00041 -0.00062 -3.14026 D2 -0.00004 0.00001 -0.00046 -0.00024 -0.00071 -0.00075 D3 -2.38609 -0.00003 -0.00362 -0.00302 -0.00665 -2.39274 D4 -2.05025 0.00000 -0.00326 -0.00276 -0.00620 -2.05646 D5 0.00509 -0.00002 -0.00025 -0.00062 -0.00080 0.00429 D6 -3.13850 -0.00001 -0.00044 -0.00044 -0.00089 -3.13939 D7 0.75864 -0.00005 -0.00360 -0.00323 -0.00683 0.75181 D8 1.09448 -0.00002 -0.00324 -0.00297 -0.00638 1.08809 D9 -1.14078 0.00000 -0.00243 0.00116 -0.00126 -1.14204 D10 1.99881 0.00001 -0.00263 0.00133 -0.00134 1.99747 D11 -0.38724 -0.00003 -0.00579 -0.00146 -0.00728 -0.39452 D12 -0.05140 0.00000 -0.00543 -0.00120 -0.00683 -0.05823 D13 -1.22321 0.00002 -0.00087 0.00130 0.00044 -1.22277 D14 1.91638 0.00003 -0.00107 0.00148 0.00036 1.91674 D15 -0.46966 0.00000 -0.00422 -0.00131 -0.00558 -0.47525 D16 -0.13383 0.00003 -0.00386 -0.00105 -0.00514 -0.13896 D17 3.07580 -0.00002 0.00062 -0.00047 -0.00001 3.07579 D18 -0.37135 -0.00003 0.00520 -0.00109 0.00408 -0.36727 D19 -1.31574 0.00001 0.00140 0.00004 0.00140 -1.31434 D20 1.52030 0.00000 0.00598 -0.00058 0.00549 1.52579 D21 0.91020 0.00006 0.00245 0.00129 0.00346 0.91366 D22 -2.53695 0.00005 0.00703 0.00067 0.00755 -2.52940 D23 -2.38729 0.00003 0.01067 0.00159 0.01230 -2.37499 D24 -0.11946 0.00000 0.00905 0.00221 0.01129 -0.10817 D25 -0.52072 -0.00005 0.00574 -0.00370 0.00195 -0.51877 D26 1.74711 -0.00008 0.00412 -0.00308 0.00095 1.74805 D27 1.38662 -0.00003 0.00804 -0.00095 0.00716 1.39378 D28 -2.62874 -0.00006 0.00642 -0.00033 0.00615 -2.62258 D29 0.59565 -0.00001 -0.00978 -0.00165 -0.01133 0.58432 D30 -1.37354 -0.00003 -0.00597 -0.00505 -0.01097 -1.38451 D31 1.77784 -0.00002 -0.00583 -0.00441 -0.01025 1.76759 D32 -2.01994 -0.00001 0.00313 -0.00160 0.00151 -2.01843 D33 1.13569 0.00000 0.00309 -0.00093 0.00213 1.13782 D34 3.13057 -0.00001 0.00002 -0.00011 -0.00001 3.13056 D35 0.00302 -0.00001 -0.00003 0.00057 0.00061 0.00362 D36 -0.00028 0.00000 0.00017 0.00060 0.00078 0.00051 D37 -3.12783 0.00001 0.00012 0.00127 0.00140 -3.12643 D38 2.34599 0.00000 -0.01036 -0.00084 -0.01119 2.33481 D39 -0.80910 0.00000 -0.01062 -0.00089 -0.01143 -0.82052 D40 -0.78246 0.00000 -0.01041 -0.00021 -0.01061 -0.79308 D41 2.34563 0.00000 -0.01066 -0.00026 -0.01085 2.33478 D42 -0.32705 -0.00002 0.00608 -0.00127 0.00480 -0.32225 D43 0.00521 -0.00001 0.00057 0.00018 0.00064 0.00585 D44 -3.12925 0.00001 0.00071 -0.00014 0.00048 -3.12877 D45 2.80011 -0.00002 0.00580 -0.00132 0.00454 2.80465 D46 3.13237 -0.00001 0.00029 0.00013 0.00038 3.13275 D47 -0.00209 0.00001 0.00043 -0.00019 0.00022 -0.00187 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.020762 0.001800 NO RMS Displacement 0.006628 0.001200 NO Predicted change in Energy=-2.052376D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.684632 0.604367 -0.495261 2 1 0 -3.423882 1.283622 -0.092857 3 1 0 -2.227443 0.968080 -1.406112 4 6 0 -2.371581 -0.556700 0.066501 5 1 0 -1.630097 -1.234660 -0.337695 6 1 0 -2.829353 -0.921717 0.975518 7 6 0 1.082048 -1.588266 0.323493 8 1 0 0.524107 -1.361330 1.220934 9 1 0 1.011755 -2.623952 0.025955 10 6 0 1.796934 -0.681633 -0.343308 11 1 0 2.359215 -0.945840 -1.243514 12 6 0 1.919753 0.728817 0.056282 13 1 0 2.942078 1.116324 0.032793 14 6 0 0.889044 1.498752 0.406453 15 1 0 -0.135529 1.147741 0.432130 16 1 0 0.992390 2.536524 0.686755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081576 0.000000 3 H 1.082109 1.804348 0.000000 4 C 1.327273 2.125915 2.124693 0.000000 5 H 2.125769 3.101508 2.520000 1.082960 0.000000 6 H 2.124398 2.521589 3.099321 1.081251 1.805733 7 C 4.434623 5.359524 4.525391 3.613548 2.813883 8 H 4.135855 4.930358 4.460779 3.219496 2.661947 9 H 4.935280 5.912540 5.044394 3.965116 3.006952 10 C 4.664903 5.584073 4.477355 4.190474 3.471370 11 H 5.329486 6.303865 4.972620 4.924226 4.101041 12 C 4.638971 5.374429 4.403984 4.479755 4.075769 13 H 5.674576 6.369397 5.368088 5.570917 5.154529 14 C 3.792647 4.347059 3.644104 3.869383 3.790959 15 H 2.766449 3.332768 2.790612 2.835266 2.915854 16 H 4.318667 4.656288 4.148184 4.611838 4.706247 6 7 8 9 10 6 H 0.000000 7 C 4.021005 0.000000 8 H 3.391044 1.080832 0.000000 9 H 4.307364 1.079868 1.805544 0.000000 10 C 4.816582 1.333292 2.128128 2.127313 0.000000 11 H 5.643219 2.121173 3.100605 2.498651 1.093771 12 C 5.111092 2.478310 2.770010 3.473677 1.471096 13 H 6.192879 3.295303 3.660195 4.209020 2.164591 14 C 4.473139 3.094158 2.996102 4.142043 2.478000 15 H 3.440147 2.996670 2.711599 3.963194 2.771701 16 H 5.162221 4.141725 3.962057 5.202647 3.473449 11 12 13 14 15 11 H 0.000000 12 C 2.164964 0.000000 13 H 2.494235 1.093555 0.000000 14 C 3.295424 1.333335 2.121514 0.000000 15 H 3.662596 2.130949 3.103565 1.083336 0.000000 16 H 4.209632 2.127276 2.499183 1.079916 1.807139 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 -2.759610 0.481723 -0.373778 2 1 0 -3.507837 1.130308 0.061307 3 1 0 -2.363361 0.859642 -1.307118 4 6 0 -2.368925 -0.661083 0.176689 5 1 0 -1.618611 -1.308288 -0.260299 6 1 0 -2.765784 -1.040342 1.108230 7 6 0 1.135216 -1.538577 0.270116 8 1 0 0.611732 -1.330928 1.192636 9 1 0 1.096411 -2.578125 -0.019624 10 6 0 1.776429 -0.605493 -0.434063 11 1 0 2.305755 -0.850203 -1.359410 12 6 0 1.856038 0.811371 -0.046400 13 1 0 2.857952 1.243206 -0.120892 14 6 0 0.810456 1.537446 0.350278 15 1 0 -0.195205 1.141987 0.426923 16 1 0 0.881320 2.580424 0.621193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4206121 1.5833820 1.2437588 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 130.3372418285 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000105 -0.000299 -0.001622 Ang= -0.19 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) = 0.707035966053E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0034 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 -0.000057117 0.000205324 -0.000240976 2 1 -0.000014009 -0.000064044 0.000017445 3 1 0.000024983 0.000018098 -0.000001802 4 6 0.000065793 0.000006199 0.000149600 5 1 0.000031411 0.000089216 -0.000059673 6 1 -0.000043436 -0.000148979 0.000122020 7 6 0.000099731 -0.000045255 -0.000102166 8 1 -0.000202780 0.000047107 0.000295900 9 1 0.000030363 0.000005529 -0.000026761 10 6 0.000074869 0.000015064 -0.000132301 11 1 0.000010171 0.000000805 -0.000006741 12 6 -0.000214405 0.000195764 0.000045858 13 1 0.000017483 0.000023346 -0.000010434 14 6 0.000095516 -0.000333965 -0.000037243 15 1 0.000078487 0.000013575 0.000006768 16 1 0.000002941 -0.000027783 -0.000019494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333965 RMS 0.000110180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301414 RMS 0.000060870 Search for a local minimum. Step number 48 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 40 43 44 45 46 47 48 DE= -2.58D-06 DEPred=-2.05D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-02 DXNew= 6.4502D-01 1.5579D-01 Trust test= 1.26D+00 RLast= 5.19D-02 DXMaxT set to 3.84D-01 ITU= 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 ITU= 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00044 0.00096 0.00266 0.00499 Eigenvalues --- 0.00776 0.01142 0.01250 0.01436 0.01554 Eigenvalues --- 0.01841 0.01904 0.02044 0.02228 0.02468 Eigenvalues --- 0.02741 0.03165 0.03864 0.04272 0.04897 Eigenvalues --- 0.05307 0.05487 0.06100 0.07447 0.08979 Eigenvalues --- 0.10460 0.10689 0.11021 0.21550 0.24356 Eigenvalues --- 0.25955 0.26817 0.27040 0.27441 0.27550 Eigenvalues --- 0.27795 0.28477 0.33578 0.43165 0.71528 Eigenvalues --- 0.81762 0.95257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-7.38182269D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.15016 -0.89092 -0.45971 0.20102 -0.00054 Iteration 1 RMS(Cart)= 0.01257655 RMS(Int)= 0.00011179 Iteration 2 RMS(Cart)= 0.00008627 RMS(Int)= 0.00008259 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04388 -0.00002 0.00002 0.00002 0.00004 2.04392 R2 2.04489 0.00002 -0.00007 0.00002 -0.00004 2.04484 R3 2.50818 0.00018 -0.00019 0.00008 -0.00009 2.50809 R4 7.16707 -0.00004 0.00212 0.00234 0.00439 7.17146 R5 5.22783 0.00003 -0.00223 0.00157 -0.00063 5.22720 R6 2.04650 -0.00001 0.00001 0.00002 0.00003 2.04653 R7 2.04327 0.00019 -0.00039 0.00005 -0.00036 2.04291 R8 6.82862 0.00005 0.00907 0.01309 0.02214 6.85076 R9 6.08397 0.00000 0.02533 0.00673 0.03208 6.11604 R10 6.40814 -0.00005 0.01069 0.00917 0.01991 6.42805 R11 2.04248 0.00030 -0.00078 0.00016 -0.00052 2.04196 R12 2.04066 0.00000 0.00014 -0.00004 0.00010 2.04075 R13 2.51956 0.00007 -0.00035 0.00005 -0.00026 2.51930 R14 2.06693 0.00001 0.00011 0.00001 0.00011 2.06704 R15 2.77997 -0.00004 0.00045 -0.00016 0.00025 2.78022 R16 2.06652 0.00002 0.00004 0.00002 0.00006 2.06658 R17 2.51964 -0.00029 0.00015 -0.00010 -0.00004 2.51960 R18 2.04721 -0.00005 -0.00075 0.00016 -0.00057 2.04663 R19 2.04075 -0.00003 -0.00002 0.00005 0.00003 2.04078 A1 1.97236 0.00002 0.00006 0.00003 -0.00001 1.97235 A2 2.15690 -0.00006 -0.00057 0.00011 -0.00030 2.15660 A3 1.99048 0.00005 0.00562 0.00801 0.01352 2.00400 A4 1.96245 0.00006 0.00700 0.00922 0.01614 1.97859 A5 2.15392 0.00004 0.00051 -0.00014 0.00031 2.15423 A6 1.28987 0.00001 0.00933 -0.00258 0.00683 1.29670 A7 1.39677 0.00002 0.00680 -0.00298 0.00387 1.40064 A8 1.45395 -0.00005 -0.01295 -0.00419 -0.01716 1.43679 A9 1.38229 -0.00007 -0.01231 -0.00492 -0.01721 1.36508 A10 2.15454 -0.00006 0.00029 0.00006 0.00069 2.15523 A11 2.15470 0.00007 -0.00024 0.00007 -0.00029 2.15441 A12 2.10046 -0.00002 0.01113 0.00388 0.01493 2.11540 A13 2.19264 0.00001 0.01717 0.00457 0.02162 2.21425 A14 1.97394 -0.00001 -0.00005 -0.00014 -0.00040 1.97354 A15 0.63250 -0.00001 -0.01015 -0.00711 -0.01714 0.61536 A16 0.87832 0.00003 -0.01095 -0.00727 -0.01804 0.86027 A17 1.82190 -0.00002 -0.00447 0.00047 -0.00402 1.81788 A18 1.76398 0.00003 0.00585 0.00381 0.00966 1.77364 A19 1.85747 -0.00001 -0.01151 -0.00145 -0.01295 1.84452 A20 1.97855 0.00000 -0.00091 0.00051 -0.00047 1.97808 A21 2.15228 0.00004 0.00057 -0.00036 0.00028 2.15257 A22 2.15230 -0.00005 0.00032 -0.00014 0.00018 2.15248 A23 2.06874 -0.00003 -0.00612 0.00296 -0.00326 2.06548 A24 2.12115 0.00004 0.00020 -0.00011 0.00011 2.12126 A25 2.16625 -0.00008 0.00019 0.00011 0.00028 2.16653 A26 1.99570 0.00003 -0.00040 -0.00001 -0.00040 1.99530 A27 1.99540 0.00001 -0.00068 -0.00017 -0.00081 1.99459 A28 2.16572 0.00000 0.00038 0.00028 0.00057 2.16629 A29 2.12198 -0.00001 0.00030 -0.00010 0.00024 2.12222 A30 2.12914 0.00009 0.00155 0.00429 0.00586 2.13500 A31 1.95897 -0.00005 0.00011 -0.00371 -0.00367 1.95531 A32 2.15343 0.00006 -0.00077 0.00044 -0.00036 2.15307 A33 2.15209 -0.00006 0.00037 -0.00001 0.00036 2.15245 A34 1.97765 0.00000 0.00040 -0.00042 0.00001 1.97766 D1 -3.14026 0.00001 -0.00046 -0.00019 -0.00061 -3.14087 D2 -0.00075 0.00002 -0.00030 -0.00022 -0.00053 -0.00128 D3 -2.39274 -0.00002 -0.00880 -0.00746 -0.01634 -2.40908 D4 -2.05646 0.00003 -0.00791 -0.00782 -0.01587 -2.07233 D5 0.00429 -0.00002 -0.00094 0.00022 -0.00066 0.00363 D6 -3.13939 -0.00001 -0.00078 0.00019 -0.00058 -3.13996 D7 0.75181 -0.00004 -0.00928 -0.00704 -0.01638 0.73543 D8 1.08809 0.00000 -0.00839 -0.00741 -0.01592 1.07217 D9 -1.14204 0.00003 -0.00255 0.00670 0.00418 -1.13786 D10 1.99747 0.00003 -0.00239 0.00667 0.00426 2.00174 D11 -0.39452 0.00000 -0.01089 -0.00056 -0.01154 -0.40606 D12 -0.05823 0.00005 -0.01000 -0.00093 -0.01108 -0.06931 D13 -1.22277 0.00004 0.00005 0.00775 0.00785 -1.21492 D14 1.91674 0.00004 0.00021 0.00772 0.00793 1.92468 D15 -0.47525 0.00001 -0.00829 0.00048 -0.00787 -0.48312 D16 -0.13896 0.00005 -0.00740 0.00012 -0.00741 -0.14637 D17 3.07579 0.00002 -0.00111 -0.00186 -0.00313 3.07266 D18 -0.36727 -0.00003 0.00576 -0.00006 0.00562 -0.36165 D19 -1.31434 0.00004 0.00151 -0.00403 -0.00253 -1.31687 D20 1.52579 -0.00001 0.00838 -0.00223 0.00622 1.53201 D21 0.91366 0.00010 0.00455 -0.00132 0.00308 0.91674 D22 -2.52940 0.00005 0.01142 0.00048 0.01183 -2.51757 D23 -2.37499 0.00005 0.01900 0.00238 0.02149 -2.35350 D24 -0.10817 0.00001 0.01683 0.00358 0.02044 -0.08773 D25 -0.51877 -0.00002 0.00369 -0.00385 -0.00026 -0.51903 D26 1.74805 -0.00007 0.00152 -0.00265 -0.00131 1.74675 D27 1.39378 -0.00001 0.01166 -0.00320 0.00856 1.40234 D28 -2.62258 -0.00005 0.00948 -0.00200 0.00751 -2.61507 D29 0.58432 0.00000 -0.01789 0.00239 -0.01548 0.56883 D30 -1.38451 -0.00002 -0.01701 -0.00258 -0.01953 -1.40404 D31 1.76759 -0.00001 -0.01583 -0.00303 -0.01882 1.74877 D32 -2.01843 -0.00001 0.00311 -0.00399 -0.00087 -2.01930 D33 1.13782 -0.00001 0.00411 -0.00400 0.00013 1.13795 D34 3.13056 -0.00001 -0.00009 0.00033 0.00031 3.13087 D35 0.00362 -0.00001 0.00091 0.00032 0.00131 0.00493 D36 0.00051 -0.00001 0.00122 -0.00017 0.00110 0.00160 D37 -3.12643 -0.00001 0.00222 -0.00017 0.00209 -3.12433 D38 2.33481 0.00000 -0.01823 -0.00063 -0.01882 2.31598 D39 -0.82052 -0.00001 -0.01855 -0.00073 -0.01920 -0.83972 D40 -0.79308 -0.00001 -0.01729 -0.00064 -0.01789 -0.81097 D41 2.33478 -0.00001 -0.01762 -0.00074 -0.01826 2.31652 D42 -0.32225 -0.00004 0.00811 0.00150 0.00963 -0.31262 D43 0.00585 0.00001 0.00065 0.00145 0.00204 0.00789 D44 -3.12877 0.00001 0.00048 0.00002 0.00042 -3.12834 D45 2.80465 -0.00005 0.00775 0.00139 0.00923 2.81388 D46 3.13275 0.00001 0.00029 0.00134 0.00163 3.13438 D47 -0.00187 0.00000 0.00012 -0.00009 0.00002 -0.00185 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.036881 0.001800 NO RMS Displacement 0.012606 0.001200 NO Predicted change in Energy=-3.120761D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.694139 0.609010 -0.500958 2 1 0 -3.442437 1.282475 -0.105556 3 1 0 -2.241401 0.969607 -1.415237 4 6 0 -2.366335 -0.542051 0.072738 5 1 0 -1.616384 -1.215144 -0.323947 6 1 0 -2.819571 -0.903149 0.985361 7 6 0 1.092696 -1.598138 0.322416 8 1 0 0.540022 -1.379140 1.224744 9 1 0 1.026537 -2.632963 0.020775 10 6 0 1.797573 -0.684289 -0.344916 11 1 0 2.354660 -0.940706 -1.250658 12 6 0 1.916877 0.724686 0.061367 13 1 0 2.939826 1.111150 0.049210 14 6 0 0.883437 1.494299 0.404040 15 1 0 -0.141067 1.143436 0.419698 16 1 0 0.984512 2.531047 0.688988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081595 0.000000 3 H 1.082085 1.804339 0.000000 4 C 1.327224 2.125719 2.124803 0.000000 5 H 2.126129 3.101655 2.520852 1.082977 0.000000 6 H 2.124030 2.520916 3.099091 1.081063 1.805349 7 C 4.459773 5.389668 4.552906 3.625266 2.811332 8 H 4.170202 4.971305 4.496934 3.236471 2.659967 9 H 4.962461 5.942923 5.071494 3.985748 3.018952 10 C 4.676799 5.602067 4.493803 4.187218 3.455047 11 H 5.334233 6.313487 4.979975 4.919156 4.086967 12 C 4.646618 5.390847 4.419459 4.466615 4.049116 13 H 5.682992 6.386438 5.386070 5.557784 5.129322 14 C 3.794972 4.360934 3.653722 3.849350 3.757679 15 H 2.766116 3.345784 2.794388 2.813017 2.879664 16 H 4.317716 4.667773 4.156004 4.588231 4.671685 6 7 8 9 10 6 H 0.000000 7 C 4.028442 0.000000 8 H 3.401579 1.080557 0.000000 9 H 4.326110 1.079919 1.805078 0.000000 10 C 4.809943 1.333155 2.127929 2.127336 0.000000 11 H 5.636831 2.121163 3.100443 2.498837 1.093830 12 C 5.092892 2.478493 2.770425 3.473925 1.471227 13 H 6.172879 3.290406 3.652736 4.204743 2.164180 14 C 4.449490 3.100583 3.008012 4.147488 2.478472 15 H 3.418022 3.007966 2.734112 3.972860 2.771919 16 H 5.133477 4.146836 3.971670 5.207232 3.473961 11 12 13 14 15 11 H 0.000000 12 C 2.164854 0.000000 13 H 2.498437 1.093585 0.000000 14 C 3.291165 1.333314 2.121661 0.000000 15 H 3.655460 2.130466 3.103257 1.083032 0.000000 16 H 4.206257 2.127476 2.499736 1.079934 1.806906 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 -2.773594 0.464188 -0.376115 2 1 0 -3.535700 1.099968 0.053800 3 1 0 -2.385683 0.842926 -1.312593 4 6 0 -2.358443 -0.665198 0.183938 5 1 0 -1.594771 -1.300527 -0.247340 6 1 0 -2.746906 -1.044472 1.118789 7 6 0 1.159044 -1.538774 0.265815 8 1 0 0.640636 -1.343964 1.193665 9 1 0 1.132233 -2.577237 -0.029314 10 6 0 1.781703 -0.593117 -0.437984 11 1 0 2.306297 -0.825083 -1.369358 12 6 0 1.847140 0.822307 -0.042002 13 1 0 2.846708 1.261332 -0.105627 14 6 0 0.793022 1.539005 0.349030 15 1 0 -0.209782 1.135470 0.416129 16 1 0 0.853739 2.581114 0.625760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4211472 1.5797946 1.2422291 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 130.3154923477 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000526 -0.000467 -0.003627 Ang= -0.42 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) = 0.706992335707E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0034 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 -0.000073574 0.000253415 -0.000281384 2 1 -0.000003707 -0.000044197 0.000015106 3 1 0.000019360 0.000002198 -0.000011087 4 6 0.000090237 -0.000046105 0.000126298 5 1 0.000052047 0.000120774 -0.000090404 6 1 -0.000096426 -0.000199736 0.000217789 7 6 0.000111850 -0.000108241 -0.000115373 8 1 -0.000261028 0.000102790 0.000406051 9 1 0.000009720 0.000030169 -0.000070632 10 6 0.000125051 0.000057486 -0.000147281 11 1 0.000009696 0.000017532 -0.000004851 12 6 -0.000236206 0.000276529 0.000015256 13 1 0.000020263 0.000043715 -0.000025032 14 6 0.000293759 -0.000463528 0.000036438 15 1 -0.000087466 -0.000000847 -0.000022950 16 1 0.000026422 -0.000041954 -0.000047943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463528 RMS 0.000149920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414053 RMS 0.000084616 Search for a local minimum. Step number 49 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 43 44 45 46 47 48 49 DE= -4.36D-06 DEPred=-3.12D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 6.4502D-01 3.0071D-01 Trust test= 1.40D+00 RLast= 1.00D-01 DXMaxT set to 3.84D-01 ITU= 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 ITU= 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00044 0.00089 0.00221 0.00415 Eigenvalues --- 0.00773 0.01134 0.01251 0.01435 0.01546 Eigenvalues --- 0.01841 0.01884 0.02031 0.02223 0.02455 Eigenvalues --- 0.02754 0.03208 0.03835 0.04294 0.04880 Eigenvalues --- 0.05321 0.05433 0.06081 0.07436 0.09157 Eigenvalues --- 0.10431 0.10684 0.11033 0.21910 0.24453 Eigenvalues --- 0.25975 0.26777 0.27049 0.27402 0.27535 Eigenvalues --- 0.27830 0.28379 0.33321 0.43346 0.72630 Eigenvalues --- 0.81842 0.93857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-1.17647541D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.48833 -1.68849 -0.13697 0.19623 0.14090 Iteration 1 RMS(Cart)= 0.01538820 RMS(Int)= 0.00013302 Iteration 2 RMS(Cart)= 0.00010464 RMS(Int)= 0.00008484 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04392 -0.00002 0.00001 -0.00003 -0.00002 2.04390 R2 2.04484 0.00002 -0.00003 -0.00004 -0.00007 2.04477 R3 2.50809 0.00024 0.00011 -0.00012 0.00003 2.50812 R4 7.17146 0.00003 0.00268 0.00709 0.00974 7.18120 R5 5.22720 -0.00002 0.00128 0.00488 0.00616 5.23336 R6 2.04653 -0.00001 0.00009 0.00008 0.00016 2.04669 R7 2.04291 0.00031 -0.00003 0.00028 0.00028 2.04319 R8 6.85076 0.00005 0.02784 0.01586 0.04375 6.89451 R9 6.11604 -0.00001 0.02762 0.00928 0.03699 6.15303 R10 6.42805 -0.00005 0.02105 0.01339 0.03432 6.46237 R11 2.04196 0.00041 0.00027 -0.00024 -0.00005 2.04191 R12 2.04075 -0.00001 0.00004 0.00010 0.00013 2.04089 R13 2.51930 0.00013 -0.00019 0.00007 -0.00015 2.51914 R14 2.06704 0.00000 0.00004 0.00003 0.00006 2.06710 R15 2.78022 -0.00009 0.00030 -0.00002 0.00031 2.78052 R16 2.06658 0.00003 0.00004 0.00008 0.00012 2.06670 R17 2.51960 -0.00039 -0.00006 -0.00005 -0.00009 2.51951 R18 2.04663 0.00007 -0.00124 0.00065 -0.00058 2.04606 R19 2.04078 -0.00005 0.00007 -0.00005 0.00002 2.04080 A1 1.97235 0.00002 0.00043 -0.00002 0.00043 1.97279 A2 2.15660 -0.00006 -0.00042 -0.00040 -0.00075 2.15585 A3 2.00400 0.00006 0.01682 0.00818 0.02496 2.02896 A4 1.97859 0.00006 0.01974 0.00978 0.02949 2.00808 A5 2.15423 0.00004 -0.00001 0.00042 0.00031 2.15455 A6 1.29670 0.00001 0.00212 -0.00352 -0.00139 1.29531 A7 1.40064 0.00002 0.00036 -0.00450 -0.00407 1.39657 A8 1.43679 -0.00006 -0.01570 -0.00393 -0.01949 1.41730 A9 1.36508 -0.00008 -0.01700 -0.00449 -0.02141 1.34367 A10 2.15523 -0.00010 0.00017 -0.00056 -0.00004 2.15520 A11 2.15441 0.00009 -0.00002 0.00063 0.00042 2.15482 A12 2.11540 -0.00005 0.01379 0.00320 0.01686 2.13226 A13 2.21425 -0.00001 0.01879 0.00366 0.02234 2.23659 A14 1.97354 0.00001 -0.00015 -0.00007 -0.00038 1.97316 A15 0.61536 0.00000 -0.01799 -0.00663 -0.02453 0.59083 A16 0.86027 0.00006 -0.01848 -0.00679 -0.02512 0.83515 A17 1.81788 -0.00001 -0.00278 0.00096 -0.00183 1.81605 A18 1.77364 0.00001 0.01075 0.00384 0.01453 1.78817 A19 1.84452 0.00001 -0.01036 -0.00031 -0.01058 1.83394 A20 1.97808 0.00001 -0.00053 0.00000 -0.00044 1.97765 A21 2.15257 0.00006 0.00032 0.00032 0.00050 2.15306 A22 2.15248 -0.00006 0.00020 -0.00033 -0.00007 2.15240 A23 2.06548 -0.00003 0.00088 0.00283 0.00382 2.06930 A24 2.12126 0.00006 0.00003 0.00001 0.00001 2.12127 A25 2.16653 -0.00009 0.00013 -0.00002 0.00019 2.16672 A26 1.99530 0.00002 -0.00017 0.00000 -0.00021 1.99509 A27 1.99459 0.00004 -0.00075 0.00020 -0.00060 1.99399 A28 2.16629 -0.00003 0.00062 -0.00004 0.00067 2.16696 A29 2.12222 -0.00001 0.00013 -0.00015 -0.00007 2.12215 A30 2.13500 0.00014 0.00819 0.00422 0.01242 2.14743 A31 1.95531 -0.00004 -0.00698 -0.00430 -0.01122 1.94409 A32 2.15307 0.00012 -0.00012 -0.00007 -0.00016 2.15290 A33 2.15245 -0.00011 0.00041 0.00012 0.00054 2.15299 A34 1.97766 -0.00001 -0.00028 -0.00007 -0.00037 1.97728 D1 -3.14087 0.00002 -0.00058 -0.00009 -0.00067 -3.14154 D2 -0.00128 0.00002 -0.00085 0.00107 0.00025 -0.00103 D3 -2.40908 -0.00001 -0.01808 -0.00721 -0.02538 -2.43445 D4 -2.07233 0.00005 -0.01822 -0.00791 -0.02612 -2.09846 D5 0.00363 -0.00001 -0.00035 -0.00068 -0.00102 0.00261 D6 -3.13996 -0.00001 -0.00062 0.00048 -0.00010 -3.14006 D7 0.73543 -0.00004 -0.01785 -0.00779 -0.02573 0.70970 D8 1.07217 0.00001 -0.01799 -0.00850 -0.02648 1.04569 D9 -1.13786 0.00004 0.00929 0.00712 0.01645 -1.12141 D10 2.00174 0.00005 0.00902 0.00828 0.01737 2.01911 D11 -0.40606 0.00001 -0.00821 0.00000 -0.00826 -0.41431 D12 -0.06931 0.00007 -0.00835 -0.00070 -0.00901 -0.07832 D13 -1.21492 0.00005 0.01242 0.00881 0.02131 -1.19361 D14 1.92468 0.00005 0.01214 0.00997 0.02223 1.94691 D15 -0.48312 0.00001 -0.00509 0.00169 -0.00340 -0.48652 D16 -0.14637 0.00007 -0.00523 0.00099 -0.00414 -0.15052 D17 3.07266 0.00005 -0.00365 -0.00131 -0.00495 3.06771 D18 -0.36165 -0.00004 0.00224 -0.00127 0.00091 -0.36074 D19 -1.31687 0.00007 -0.00460 -0.00387 -0.00849 -1.32535 D20 1.53201 -0.00002 0.00130 -0.00384 -0.00262 1.52939 D21 0.91674 0.00014 0.00160 -0.00021 0.00165 0.91840 D22 -2.51757 0.00005 0.00750 -0.00018 0.00752 -2.51005 D23 -2.35350 0.00008 0.01559 0.00107 0.01676 -2.33675 D24 -0.08773 0.00002 0.01644 0.00260 0.01909 -0.06864 D25 -0.51903 -0.00002 -0.00668 -0.00570 -0.01249 -0.53152 D26 1.74675 -0.00009 -0.00583 -0.00418 -0.01015 1.73660 D27 1.40234 0.00001 0.00166 -0.00553 -0.00387 1.39847 D28 -2.61507 -0.00005 0.00251 -0.00401 -0.00153 -2.61660 D29 0.56883 0.00000 -0.00768 0.00411 -0.00376 0.56507 D30 -1.40404 0.00001 -0.01625 -0.00246 -0.01875 -1.42279 D31 1.74877 0.00002 -0.01612 -0.00159 -0.01770 1.73106 D32 -2.01930 0.00001 -0.00518 -0.00436 -0.00946 -2.02876 D33 1.13795 0.00000 -0.00443 -0.00416 -0.00851 1.12944 D34 3.13087 -0.00001 0.00044 -0.00061 -0.00020 3.13067 D35 0.00493 -0.00002 0.00119 -0.00041 0.00075 0.00569 D36 0.00160 -0.00001 0.00059 0.00035 0.00095 0.00256 D37 -3.12433 -0.00002 0.00135 0.00055 0.00191 -3.12243 D38 2.31598 0.00000 -0.01113 0.00137 -0.00971 2.30627 D39 -0.83972 0.00000 -0.01152 0.00176 -0.00975 -0.84947 D40 -0.81097 0.00000 -0.01042 0.00155 -0.00882 -0.81979 D41 2.31652 -0.00001 -0.01082 0.00194 -0.00886 2.30766 D42 -0.31262 -0.00005 0.00552 -0.00053 0.00507 -0.30755 D43 0.00789 0.00000 0.00264 -0.00228 0.00041 0.00830 D44 -3.12834 0.00002 -0.00001 0.00005 0.00009 -3.12825 D45 2.81388 -0.00006 0.00509 -0.00011 0.00503 2.81891 D46 3.13438 -0.00001 0.00221 -0.00186 0.00037 3.13475 D47 -0.00185 0.00002 -0.00044 0.00047 0.00005 -0.00180 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.059947 0.001800 NO RMS Displacement 0.015419 0.001200 NO Predicted change in Energy=-2.770497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.710609 0.618490 -0.503313 2 1 0 -3.474160 1.279691 -0.116491 3 1 0 -2.257611 0.982972 -1.415875 4 6 0 -2.366210 -0.523408 0.078941 5 1 0 -1.601476 -1.185047 -0.308925 6 1 0 -2.819636 -0.888520 0.990049 7 6 0 1.108322 -1.609540 0.321607 8 1 0 0.554073 -1.396277 1.224313 9 1 0 1.050445 -2.644668 0.019055 10 6 0 1.806466 -0.689787 -0.344527 11 1 0 2.365420 -0.940989 -1.250621 12 6 0 1.916610 0.719458 0.063986 13 1 0 2.938346 1.109477 0.060747 14 6 0 0.877758 1.485282 0.398499 15 1 0 -0.145268 1.130789 0.405539 16 1 0 0.972336 2.522205 0.685080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081586 0.000000 3 H 1.082046 1.804558 0.000000 4 C 1.327238 2.125303 2.124959 0.000000 5 H 2.126195 3.101436 2.521142 1.083062 0.000000 6 H 2.124404 2.520708 3.099488 1.081212 1.805319 7 C 4.497648 5.434954 4.590149 3.648416 2.814386 8 H 4.207389 5.018488 4.531775 3.256045 2.653645 9 H 5.006655 5.990911 5.114883 4.022047 3.044791 10 C 4.705397 5.640554 4.523564 4.197408 3.443925 11 H 5.362510 6.349674 5.010125 4.932589 4.084437 12 C 4.662958 5.422807 4.436615 4.459539 4.017852 13 H 5.698238 6.417212 5.403183 5.550222 5.100145 14 C 3.800127 4.387102 3.657158 3.828874 3.711833 15 H 2.769374 3.372863 2.793096 2.788480 2.827383 16 H 4.312829 4.685902 4.149194 4.559502 4.621284 6 7 8 9 10 6 H 0.000000 7 C 4.049141 0.000000 8 H 3.419739 1.080533 0.000000 9 H 4.359406 1.079990 1.804859 0.000000 10 C 4.818860 1.333074 2.128116 2.127280 0.000000 11 H 5.648731 2.121122 3.100575 2.498752 1.093864 12 C 5.086769 2.478694 2.771136 3.474134 1.471389 13 H 6.165221 3.287870 3.649307 4.202323 2.163966 14 C 4.433462 3.104350 3.014982 4.150938 2.479014 15 H 3.401692 3.014621 2.746913 3.979093 2.772429 16 H 5.109315 4.149930 3.977463 5.210208 3.474587 11 12 13 14 15 11 H 0.000000 12 C 2.164880 0.000000 13 H 2.500468 1.093649 0.000000 14 C 3.289305 1.333267 2.121634 0.000000 15 H 3.652217 2.130069 3.102904 1.082726 0.000000 16 H 4.204918 2.127747 2.500157 1.079946 1.806439 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 -2.795863 0.443784 -0.376547 2 1 0 -3.579690 1.056836 0.047257 3 1 0 -2.411980 0.833183 -1.310264 4 6 0 -2.352090 -0.672343 0.188154 5 1 0 -1.567107 -1.285760 -0.236752 6 1 0 -2.736432 -1.062401 1.120439 7 6 0 1.191682 -1.536898 0.260023 8 1 0 0.669985 -1.356103 1.188837 9 1 0 1.184391 -2.574563 -0.039274 10 6 0 1.797014 -0.577131 -0.439624 11 1 0 2.325626 -0.795505 -1.372051 12 6 0 1.838024 0.837528 -0.037078 13 1 0 2.831766 1.291061 -0.090487 14 6 0 0.770618 1.537505 0.347990 15 1 0 -0.226464 1.119360 0.405256 16 1 0 0.813598 2.579220 0.629532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4324933 1.5687262 1.2360863 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 130.2468225661 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001202 -0.000200 -0.004802 Ang= -0.57 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) = 0.706919200174E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0034 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 -0.000092338 0.000207413 -0.000173703 2 1 -0.000010131 0.000009686 -0.000015978 3 1 0.000004136 -0.000006981 -0.000015890 4 6 0.000085183 -0.000151031 0.000091424 5 1 0.000060007 0.000128746 -0.000074947 6 1 -0.000073350 -0.000134404 0.000151892 7 6 0.000108437 -0.000166122 -0.000061758 8 1 -0.000255308 0.000139719 0.000394704 9 1 -0.000025917 0.000059115 -0.000100158 10 6 0.000139557 0.000163781 -0.000109907 11 1 0.000001241 0.000033365 -0.000007445 12 6 -0.000184931 0.000270098 -0.000014667 13 1 0.000013009 0.000041156 -0.000029360 14 6 0.000398476 -0.000510950 0.000038288 15 1 -0.000241781 -0.000029707 -0.000012952 16 1 0.000073712 -0.000053885 -0.000059543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510950 RMS 0.000155016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415880 RMS 0.000089267 Search for a local minimum. Step number 50 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 40 44 45 46 47 48 49 50 DE= -7.31D-06 DEPred=-2.77D-06 R= 2.64D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 6.4502D-01 3.8302D-01 Trust test= 2.64D+00 RLast= 1.28D-01 DXMaxT set to 3.84D-01 ITU= 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 ITU= 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00036 0.00093 0.00194 0.00389 Eigenvalues --- 0.00766 0.01103 0.01257 0.01418 0.01555 Eigenvalues --- 0.01843 0.01871 0.02031 0.02222 0.02317 Eigenvalues --- 0.02818 0.03196 0.03722 0.04107 0.04842 Eigenvalues --- 0.05321 0.05435 0.05894 0.07510 0.09048 Eigenvalues --- 0.10428 0.10679 0.11061 0.22083 0.24225 Eigenvalues --- 0.25985 0.26788 0.27044 0.27292 0.27521 Eigenvalues --- 0.27926 0.28601 0.29576 0.43452 0.69671 Eigenvalues --- 0.80979 0.89046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-1.43145154D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.07490 -2.32954 -1.52729 1.43851 0.34342 Iteration 1 RMS(Cart)= 0.02508782 RMS(Int)= 0.00044565 Iteration 2 RMS(Cart)= 0.00032056 RMS(Int)= 0.00028479 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00028479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04390 0.00001 -0.00010 0.00006 -0.00005 2.04385 R2 2.04477 0.00001 -0.00005 0.00007 0.00002 2.04479 R3 2.50812 0.00021 0.00060 -0.00035 0.00019 2.50830 R4 7.18120 0.00009 0.01451 0.00714 0.02167 7.20287 R5 5.23336 -0.00006 0.01690 0.00746 0.02454 5.25790 R6 2.04669 -0.00001 0.00036 -0.00014 0.00022 2.04691 R7 2.04319 0.00022 0.00128 -0.00085 0.00054 2.04373 R8 6.89451 0.00004 0.06998 0.01009 0.08010 6.97460 R9 6.15303 -0.00002 0.02540 0.00883 0.03434 6.18737 R10 6.46237 -0.00005 0.04738 0.00857 0.05558 6.51795 R11 2.04191 0.00040 0.00166 -0.00028 0.00106 2.04297 R12 2.04089 -0.00003 0.00003 -0.00006 -0.00003 2.04086 R13 2.51914 0.00016 0.00034 0.00011 0.00026 2.51941 R14 2.06710 0.00000 -0.00013 0.00005 -0.00008 2.06702 R15 2.78052 -0.00019 -0.00018 -0.00020 -0.00027 2.78025 R16 2.06670 0.00003 0.00016 -0.00009 0.00006 2.06676 R17 2.51951 -0.00042 -0.00058 0.00012 -0.00015 2.51936 R18 2.04606 0.00019 -0.00021 0.00021 0.00020 2.04626 R19 2.04080 -0.00006 0.00007 0.00001 0.00008 2.04088 A1 1.97279 0.00000 0.00115 -0.00030 0.00168 1.97446 A2 2.15585 -0.00003 -0.00092 0.00070 -0.00073 2.15512 A3 2.02896 0.00007 0.03879 0.00536 0.04436 2.07332 A4 2.00808 0.00006 0.04503 0.00627 0.05140 2.05949 A5 2.15455 0.00003 -0.00023 -0.00040 -0.00095 2.15360 A6 1.29531 0.00000 -0.02056 -0.00103 -0.02169 1.27363 A7 1.39657 0.00002 -0.02079 -0.00100 -0.02157 1.37501 A8 1.41730 -0.00007 -0.01406 -0.00349 -0.01722 1.40009 A9 1.34367 -0.00009 -0.01927 -0.00431 -0.02342 1.32024 A10 2.15520 -0.00009 -0.00092 -0.00008 -0.00136 2.15384 A11 2.15482 0.00006 0.00133 -0.00066 0.00056 2.15538 A12 2.13226 -0.00005 0.01245 0.00301 0.01535 2.14761 A13 2.23659 -0.00002 0.01162 0.00311 0.01490 2.25149 A14 1.97316 0.00003 -0.00041 0.00074 0.00080 1.97396 A15 0.59083 0.00000 -0.02898 -0.00380 -0.03289 0.55795 A16 0.83515 0.00006 -0.02844 -0.00362 -0.03263 0.80252 A17 1.81605 0.00000 0.00448 -0.00038 0.00403 1.82008 A18 1.78817 -0.00002 0.01816 0.00084 0.01887 1.80704 A19 1.83394 0.00002 0.00072 -0.00091 -0.00011 1.83383 A20 1.97765 0.00002 0.00060 -0.00047 0.00060 1.97825 A21 2.15306 0.00004 0.00026 0.00037 0.00027 2.15334 A22 2.15240 -0.00006 -0.00085 0.00011 -0.00087 2.15153 A23 2.06930 -0.00004 0.01916 0.00033 0.01998 2.08928 A24 2.12127 0.00007 -0.00036 0.00009 -0.00032 2.12095 A25 2.16672 -0.00007 0.00003 -0.00011 0.00001 2.16674 A26 1.99509 0.00000 0.00033 0.00002 0.00031 1.99540 A27 1.99399 0.00005 -0.00001 0.00048 0.00033 1.99432 A28 2.16696 -0.00006 0.00072 -0.00083 0.00017 2.16712 A29 2.12215 0.00000 -0.00070 0.00035 -0.00049 2.12166 A30 2.14743 0.00016 0.02175 0.00257 0.02433 2.17175 A31 1.94409 -0.00001 -0.02255 -0.00259 -0.02494 1.91915 A32 2.15290 0.00018 0.00112 -0.00004 0.00117 2.15408 A33 2.15299 -0.00018 0.00006 -0.00025 -0.00019 2.15280 A34 1.97728 0.00000 -0.00117 0.00028 -0.00098 1.97630 D1 -3.14154 0.00003 -0.00010 -0.00031 -0.00056 3.14109 D2 -0.00103 0.00002 0.00155 -0.00078 0.00083 -0.00020 D3 -2.43445 0.00000 -0.03286 -0.00409 -0.03680 -2.47125 D4 -2.09846 0.00006 -0.03599 -0.00413 -0.03978 -2.13824 D5 0.00261 0.00000 -0.00020 0.00001 -0.00036 0.00225 D6 -3.14006 -0.00001 0.00146 -0.00046 0.00103 -3.13904 D7 0.70970 -0.00003 -0.03295 -0.00378 -0.03660 0.67310 D8 1.04569 0.00003 -0.03609 -0.00381 -0.03958 1.00611 D9 -1.12141 0.00006 0.03768 0.00397 0.04161 -1.07980 D10 2.01911 0.00005 0.03933 0.00350 0.04299 2.06210 D11 -0.41431 0.00003 0.00492 0.00018 0.00537 -0.40895 D12 -0.07832 0.00009 0.00179 0.00015 0.00238 -0.07594 D13 -1.19361 0.00005 0.04219 0.00455 0.04666 -1.14695 D14 1.94691 0.00004 0.04384 0.00408 0.04804 1.99495 D15 -0.48652 0.00002 0.00943 0.00077 0.01042 -0.47610 D16 -0.15052 0.00008 0.00629 0.00073 0.00743 -0.14309 D17 3.06771 0.00009 -0.00828 0.00051 -0.00702 3.06069 D18 -0.36074 -0.00002 -0.01080 -0.00060 -0.01095 -0.37169 D19 -1.32535 0.00008 -0.01978 -0.00099 -0.02118 -1.34654 D20 1.52939 -0.00003 -0.02230 -0.00209 -0.02512 1.50427 D21 0.91840 0.00014 -0.00530 0.00070 -0.00370 0.91470 D22 -2.51005 0.00003 -0.00783 -0.00041 -0.00763 -2.51768 D23 -2.33675 0.00008 -0.00410 0.00048 -0.00383 -2.34058 D24 -0.06864 0.00001 0.00475 0.00059 0.00544 -0.06320 D25 -0.53152 -0.00001 -0.03390 -0.00492 -0.03882 -0.57034 D26 1.73660 -0.00008 -0.02506 -0.00481 -0.02956 1.70704 D27 1.39847 0.00003 -0.03095 -0.00190 -0.03324 1.36523 D28 -2.61660 -0.00003 -0.02211 -0.00179 -0.02397 -2.64058 D29 0.56507 0.00000 0.02726 0.00104 0.02813 0.59320 D30 -1.42279 0.00005 -0.00530 -0.00108 -0.00668 -1.42947 D31 1.73106 0.00003 -0.00528 -0.00169 -0.00716 1.72391 D32 -2.02876 0.00003 -0.02511 -0.00047 -0.02562 -2.05438 D33 1.12944 0.00002 -0.02503 -0.00081 -0.02591 1.10352 D34 3.13067 0.00000 -0.00045 0.00061 -0.00014 3.13054 D35 0.00569 -0.00001 -0.00037 0.00028 -0.00043 0.00526 D36 0.00256 -0.00002 -0.00042 -0.00006 -0.00067 0.00188 D37 -3.12243 -0.00003 -0.00034 -0.00040 -0.00097 -3.12340 D38 2.30627 0.00001 0.01677 0.00049 0.01713 2.32340 D39 -0.84947 0.00000 0.01731 0.00066 0.01761 -0.83185 D40 -0.81979 0.00000 0.01685 0.00018 0.01686 -0.80293 D41 2.30766 -0.00001 0.01739 0.00035 0.01734 2.32500 D42 -0.30755 -0.00006 -0.00689 -0.00159 -0.00845 -0.31599 D43 0.00830 0.00001 -0.00094 -0.00036 -0.00117 0.00714 D44 -3.12825 0.00003 -0.00109 -0.00006 -0.00086 -3.12911 D45 2.81891 -0.00007 -0.00630 -0.00141 -0.00793 2.81098 D46 3.13475 0.00000 -0.00035 -0.00018 -0.00064 3.13411 D47 -0.00180 0.00002 -0.00050 0.00012 -0.00034 -0.00214 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.099576 0.001800 NO RMS Displacement 0.025100 0.001200 NO Predicted change in Energy=-5.381681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738525 0.636306 -0.495984 2 1 0 -3.526853 1.273796 -0.119261 3 1 0 -2.273445 1.021046 -1.394052 4 6 0 -2.379449 -0.503408 0.081892 5 1 0 -1.590030 -1.141191 -0.296690 6 1 0 -2.844654 -0.890616 0.978155 7 6 0 1.130227 -1.619781 0.322533 8 1 0 0.557954 -1.403756 1.213939 9 1 0 1.086234 -2.657527 0.026743 10 6 0 1.832752 -0.699804 -0.338945 11 1 0 2.409688 -0.954272 -1.232720 12 6 0 1.923876 0.713608 0.059209 13 1 0 2.940359 1.117197 0.054755 14 6 0 0.874853 1.468282 0.386938 15 1 0 -0.144110 1.101985 0.394905 16 1 0 0.955928 2.508263 0.666649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081561 0.000000 3 H 1.082059 1.805549 0.000000 4 C 1.327337 2.124959 2.124526 0.000000 5 H 2.125619 3.100795 2.519232 1.083178 0.000000 6 H 2.125051 2.520793 3.099694 1.081496 1.806129 7 C 4.552706 5.500578 4.637414 3.690802 2.830597 8 H 4.237035 5.062841 4.549517 3.274216 2.639086 9 H 5.074580 6.062771 5.180541 4.080960 3.092939 10 C 4.765125 5.715655 4.575524 4.237725 3.451382 11 H 5.438457 6.437903 5.085237 4.986714 4.112035 12 C 4.695976 5.482345 4.452414 4.472164 3.989295 13 H 5.725757 6.471448 5.412212 5.561246 5.074274 14 C 3.811592 4.434984 3.644685 3.817211 3.654086 15 H 2.782360 3.425906 2.782262 2.769838 2.756959 16 H 4.301734 4.715601 4.109398 4.531759 4.552849 6 7 8 9 10 6 H 0.000000 7 C 4.094044 0.000000 8 H 3.449152 1.081095 0.000000 9 H 4.413507 1.079975 1.805673 0.000000 10 C 4.863053 1.333212 2.128875 2.126899 0.000000 11 H 5.700888 2.121023 3.101144 2.497770 1.093820 12 C 5.114379 2.478694 2.771710 3.473795 1.471246 13 H 6.192767 3.292314 3.657153 4.205605 2.164090 14 C 4.443948 3.099274 3.005489 4.146894 2.478926 15 H 3.406402 3.006190 2.728085 3.972810 2.773619 16 H 5.108213 4.146027 3.970113 5.206904 3.474439 11 12 13 14 15 11 H 0.000000 12 C 2.164929 0.000000 13 H 2.496035 1.093683 0.000000 14 C 3.293596 1.333187 2.121302 0.000000 15 H 3.660497 2.130750 3.103206 1.082832 0.000000 16 H 4.208345 2.127602 2.499488 1.079986 1.805975 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 -2.830582 0.426471 -0.371310 2 1 0 -3.646455 1.001304 0.045455 3 1 0 -2.438517 0.847638 -1.287692 4 6 0 -2.359543 -0.684090 0.182404 5 1 0 -1.542647 -1.259128 -0.236271 6 1 0 -2.751629 -1.107723 1.096973 7 6 0 1.232034 -1.531209 0.253006 8 1 0 0.687372 -1.361476 1.171319 9 1 0 1.253007 -2.568568 -0.046647 10 6 0 1.831116 -0.558898 -0.434865 11 1 0 2.383225 -0.766603 -1.355993 12 6 0 1.833414 0.856369 -0.032894 13 1 0 2.815071 1.336019 -0.082150 14 6 0 0.746711 1.528363 0.347747 15 1 0 -0.240078 1.085699 0.400851 16 1 0 0.761753 2.570806 0.629629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4676127 1.5432001 1.2206198 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 130.0876532720 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.002553 0.000508 -0.005478 Ang= -0.69 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) = 0.706802854173E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0034 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 -0.000075148 0.000019446 -0.000027137 2 1 0.000003885 0.000081654 -0.000087995 3 1 -0.000063204 0.000088092 0.000001433 4 6 0.000058778 -0.000178174 0.000029706 5 1 0.000032088 0.000044820 0.000022250 6 1 0.000027975 -0.000048875 0.000010749 7 6 0.000000061 -0.000054314 0.000018888 8 1 -0.000071779 0.000059192 0.000144362 9 1 -0.000057509 0.000024845 -0.000031422 10 6 0.000047756 0.000130745 -0.000025348 11 1 0.000004809 0.000020772 -0.000019121 12 6 -0.000073523 0.000167698 -0.000020710 13 1 0.000008487 0.000028634 -0.000025853 14 6 0.000197780 -0.000311286 0.000080511 15 1 -0.000128776 -0.000037261 -0.000009190 16 1 0.000088320 -0.000035987 -0.000061123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311286 RMS 0.000084570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246062 RMS 0.000053319 Search for a local minimum. Step number 51 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 44 45 46 47 48 49 50 51 DE= -1.16D-05 DEPred=-5.38D-07 R= 2.16D+01 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 6.4502D-01 6.4219D-01 Trust test= 2.16D+01 RLast= 2.14D-01 DXMaxT set to 6.42D-01 ITU= 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 ITU= 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00027 0.00110 0.00156 0.00363 Eigenvalues --- 0.00758 0.01102 0.01246 0.01399 0.01553 Eigenvalues --- 0.01695 0.01854 0.02024 0.02217 0.02308 Eigenvalues --- 0.02836 0.03148 0.03694 0.04037 0.04815 Eigenvalues --- 0.05343 0.05387 0.06006 0.07696 0.08721 Eigenvalues --- 0.10451 0.10679 0.11053 0.22087 0.22907 Eigenvalues --- 0.25957 0.26718 0.26797 0.27115 0.27508 Eigenvalues --- 0.27600 0.28074 0.29172 0.42690 0.69762 Eigenvalues --- 0.79504 0.84864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-6.78102217D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09103 0.85278 -1.53599 -0.11136 0.70354 Iteration 1 RMS(Cart)= 0.01071561 RMS(Int)= 0.00016956 Iteration 2 RMS(Cart)= 0.00006343 RMS(Int)= 0.00015519 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04385 0.00001 -0.00006 0.00004 -0.00002 2.04384 R2 2.04479 0.00000 -0.00002 0.00003 0.00002 2.04481 R3 2.50830 0.00017 0.00027 -0.00007 0.00014 2.50844 R4 7.20287 0.00008 0.00791 0.00008 0.00793 7.21080 R5 5.25790 -0.00002 0.00934 0.00383 0.01336 5.27126 R6 2.04691 -0.00001 0.00016 -0.00006 0.00010 2.04701 R7 2.04373 0.00003 0.00058 -0.00052 0.00011 2.04384 R8 6.97460 -0.00003 0.03070 -0.00026 0.03040 7.00500 R9 6.18737 0.00000 0.00762 0.00634 0.01398 6.20135 R10 6.51795 -0.00004 0.02054 -0.00225 0.01815 6.53610 R11 2.04297 0.00012 0.00072 0.00008 0.00073 2.04370 R12 2.04086 -0.00001 0.00001 -0.00005 -0.00004 2.04082 R13 2.51941 0.00010 0.00022 0.00015 0.00030 2.51971 R14 2.06702 0.00001 -0.00008 0.00002 -0.00006 2.06696 R15 2.78025 -0.00013 -0.00020 -0.00006 -0.00024 2.78001 R16 2.06676 0.00002 0.00006 -0.00007 0.00000 2.06676 R17 2.51936 -0.00025 -0.00029 -0.00018 -0.00033 2.51903 R18 2.04626 0.00012 0.00029 -0.00050 -0.00003 2.04622 R19 2.04088 -0.00004 0.00001 0.00001 0.00002 2.04090 A1 1.97446 -0.00008 0.00056 -0.00104 0.00007 1.97453 A2 2.15512 0.00003 -0.00043 0.00059 -0.00012 2.15500 A3 2.07332 0.00004 0.01659 0.00084 0.01751 2.09082 A4 2.05949 0.00004 0.01919 0.00046 0.01965 2.07913 A5 2.15360 0.00005 -0.00013 0.00045 0.00005 2.15365 A6 1.27363 0.00002 -0.01129 0.00299 -0.00828 1.26534 A7 1.37501 0.00004 -0.01101 0.00456 -0.00627 1.36874 A8 1.40009 -0.00006 -0.00382 -0.00297 -0.00665 1.39344 A9 1.32024 -0.00007 -0.00625 -0.00414 -0.01029 1.30995 A10 2.15384 -0.00002 -0.00054 -0.00010 -0.00084 2.15300 A11 2.15538 0.00002 0.00062 0.00019 0.00075 2.15613 A12 2.14761 -0.00002 0.00343 0.00340 0.00674 2.15435 A13 2.25149 -0.00001 0.00182 0.00325 0.00513 2.25662 A14 1.97396 -0.00001 -0.00008 -0.00008 0.00009 1.97405 A15 0.55795 -0.00001 -0.01104 0.00011 -0.01094 0.54701 A16 0.80252 0.00002 -0.01066 0.00107 -0.00998 0.79254 A17 1.82008 -0.00001 0.00295 -0.00388 -0.00099 1.81909 A18 1.80704 -0.00005 0.00693 -0.00010 0.00678 1.81382 A19 1.83383 0.00001 0.00280 -0.00296 -0.00015 1.83368 A20 1.97825 -0.00001 0.00045 -0.00071 -0.00002 1.97823 A21 2.15334 0.00001 0.00009 0.00055 0.00056 2.15390 A22 2.15153 0.00000 -0.00055 0.00016 -0.00053 2.15100 A23 2.08928 -0.00005 0.00973 -0.00354 0.00636 2.09564 A24 2.12095 0.00004 -0.00019 0.00000 -0.00019 2.12076 A25 2.16674 -0.00004 0.00000 0.00011 0.00008 2.16682 A26 1.99540 0.00000 0.00019 -0.00010 0.00011 1.99551 A27 1.99432 0.00004 0.00021 0.00035 0.00054 1.99486 A28 2.16712 -0.00005 0.00018 -0.00061 -0.00039 2.16673 A29 2.12166 0.00001 -0.00038 0.00026 -0.00015 2.12152 A30 2.17175 0.00010 0.00954 -0.00018 0.00940 2.18115 A31 1.91915 0.00001 -0.01015 -0.00098 -0.01108 1.90807 A32 2.15408 0.00010 0.00063 -0.00013 0.00051 2.15459 A33 2.15280 -0.00014 -0.00017 -0.00005 -0.00023 2.15257 A34 1.97630 0.00003 -0.00046 0.00018 -0.00029 1.97601 D1 3.14109 0.00002 0.00012 0.00012 0.00017 3.14126 D2 -0.00020 0.00000 0.00113 -0.00084 0.00030 0.00010 D3 -2.47125 0.00001 -0.01295 0.00105 -0.01177 -2.48302 D4 -2.13824 0.00003 -0.01451 0.00233 -0.01208 -2.15032 D5 0.00225 0.00000 -0.00004 0.00048 0.00037 0.00262 D6 -3.13904 -0.00002 0.00097 -0.00048 0.00050 -3.13853 D7 0.67310 -0.00002 -0.01310 0.00141 -0.01158 0.66153 D8 1.00611 0.00001 -0.01467 0.00269 -0.01189 0.99423 D9 -1.07980 0.00004 0.01772 -0.00073 0.01696 -1.06284 D10 2.06210 0.00002 0.01873 -0.00169 0.01709 2.07919 D11 -0.40895 0.00003 0.00465 0.00020 0.00501 -0.40394 D12 -0.07594 0.00005 0.00309 0.00148 0.00470 -0.07124 D13 -1.14695 0.00003 0.01940 -0.00185 0.01747 -1.12948 D14 1.99495 0.00001 0.02041 -0.00281 0.01761 2.01256 D15 -0.47610 0.00002 0.00633 -0.00092 0.00553 -0.47057 D16 -0.14309 0.00004 0.00477 0.00036 0.00522 -0.13787 D17 3.06069 0.00010 -0.00345 0.00157 -0.00145 3.05924 D18 -0.37169 0.00002 -0.00633 -0.00275 -0.00876 -0.38045 D19 -1.34654 0.00001 -0.00943 0.00169 -0.00807 -1.35461 D20 1.50427 -0.00007 -0.01231 -0.00264 -0.01538 1.48889 D21 0.91470 0.00009 -0.00303 0.00238 -0.00032 0.91438 D22 -2.51768 0.00000 -0.00591 -0.00195 -0.00763 -2.52531 D23 -2.34058 0.00001 -0.00591 -0.00078 -0.00685 -2.34743 D24 -0.06320 -0.00001 -0.00153 -0.00226 -0.00373 -0.06693 D25 -0.57034 0.00000 -0.01654 -0.00605 -0.02263 -0.59297 D26 1.70704 -0.00002 -0.01216 -0.00754 -0.01951 1.68753 D27 1.36523 0.00001 -0.01679 0.00003 -0.01697 1.34826 D28 -2.64058 -0.00001 -0.01241 -0.00146 -0.01385 -2.65443 D29 0.59320 0.00000 0.01616 -0.00080 0.01539 0.60859 D30 -1.42947 0.00004 0.00099 -0.00202 -0.00119 -1.43065 D31 1.72391 0.00003 0.00100 -0.00243 -0.00157 1.72234 D32 -2.05438 0.00003 -0.01181 0.00259 -0.00931 -2.06369 D33 1.10352 0.00003 -0.01196 0.00226 -0.00983 1.09369 D34 3.13054 -0.00001 -0.00037 0.00040 -0.00012 3.13041 D35 0.00526 -0.00001 -0.00053 0.00006 -0.00064 0.00462 D36 0.00188 -0.00002 -0.00036 -0.00006 -0.00054 0.00134 D37 -3.12340 -0.00002 -0.00052 -0.00039 -0.00106 -3.12446 D38 2.32340 0.00000 0.01141 0.00062 0.01191 2.33531 D39 -0.83185 -0.00001 0.01181 0.00061 0.01220 -0.81966 D40 -0.80293 0.00000 0.01127 0.00030 0.01143 -0.79150 D41 2.32500 -0.00001 0.01167 0.00029 0.01171 2.33671 D42 -0.31599 -0.00005 -0.00506 -0.00512 -0.01021 -0.32620 D43 0.00714 0.00000 -0.00137 0.00022 -0.00116 0.00597 D44 -3.12911 0.00002 -0.00058 -0.00008 -0.00055 -3.12966 D45 2.81098 -0.00006 -0.00463 -0.00513 -0.00990 2.80108 D46 3.13411 -0.00001 -0.00094 0.00021 -0.00085 3.13326 D47 -0.00214 0.00001 -0.00015 -0.00009 -0.00024 -0.00238 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.038181 0.001800 NO RMS Displacement 0.010720 0.001200 NO Predicted change in Energy=-2.477384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749275 0.644366 -0.492664 2 1 0 -3.547057 1.271425 -0.118375 3 1 0 -2.280100 1.040011 -1.383851 4 6 0 -2.384348 -0.496079 0.080255 5 1 0 -1.585185 -1.122860 -0.296405 6 1 0 -2.853455 -0.895021 0.969380 7 6 0 1.138566 -1.623064 0.325178 8 1 0 0.558923 -1.404861 1.211745 9 1 0 1.099872 -2.662197 0.033614 10 6 0 1.843091 -0.704134 -0.335950 11 1 0 2.427170 -0.961489 -1.224205 12 6 0 1.926542 0.711572 0.055207 13 1 0 2.940140 1.122252 0.045062 14 6 0 0.873763 1.460358 0.383692 15 1 0 -0.142867 1.087819 0.396665 16 1 0 0.949028 2.502034 0.658718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081551 0.000000 3 H 1.082069 1.805592 0.000000 4 C 1.327411 2.124951 2.124628 0.000000 5 H 2.125255 3.100522 2.518622 1.083231 0.000000 6 H 2.125592 2.521465 3.100126 1.081555 1.806276 7 C 4.574430 5.525384 4.658329 3.706886 2.838201 8 H 4.248354 5.078464 4.557913 3.281615 2.636520 9 H 5.101593 6.090192 5.209584 4.102930 3.112555 10 C 4.788824 5.744900 4.597917 4.252970 3.453979 11 H 5.468958 6.473033 5.117605 5.006888 4.121389 12 C 4.708284 5.504894 4.458094 4.476921 3.977562 13 H 5.734715 6.490970 5.412898 5.565106 5.063170 14 C 3.815789 4.453248 3.639747 3.812480 3.630699 15 H 2.789430 3.447824 2.782138 2.762804 2.729053 16 H 4.295818 4.725786 4.091072 4.520475 4.524859 6 7 8 9 10 6 H 0.000000 7 C 4.108683 0.000000 8 H 3.458757 1.081481 0.000000 9 H 4.430278 1.079956 1.805967 0.000000 10 C 4.878306 1.333371 2.129663 2.126725 0.000000 11 H 5.718499 2.121030 3.101738 2.497245 1.093790 12 C 5.124961 2.478774 2.772590 3.473639 1.471120 13 H 6.203990 3.295587 3.663010 4.208179 2.164341 14 C 4.447808 3.095325 2.999046 4.143566 2.478409 15 H 3.406897 2.999344 2.714833 3.967219 2.773418 16 H 5.108363 4.142899 3.965079 5.204113 3.473935 11 12 13 14 15 11 H 0.000000 12 C 2.164869 0.000000 13 H 2.493221 1.093682 0.000000 14 C 3.296021 1.333014 2.121061 0.000000 15 H 3.664965 2.130870 3.103182 1.082815 0.000000 16 H 4.210261 2.127325 2.498980 1.079996 1.805799 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 -2.844140 0.420913 -0.367980 2 1 0 -3.671789 0.979334 0.047852 3 1 0 -2.450072 0.857862 -1.276088 4 6 0 -2.362310 -0.689156 0.177555 5 1 0 -1.533419 -1.247176 -0.240705 6 1 0 -2.756140 -1.129375 1.083572 7 6 0 1.247599 -1.528255 0.251558 8 1 0 0.693791 -1.362308 1.165538 9 1 0 1.279467 -2.565589 -0.047151 10 6 0 1.844391 -0.551867 -0.432826 11 1 0 2.405697 -0.756467 -1.349042 12 6 0 1.831296 0.863910 -0.033331 13 1 0 2.806894 1.355409 -0.086041 14 6 0 0.737818 1.523233 0.349456 15 1 0 -0.243746 1.069488 0.405468 16 1 0 0.741393 2.566150 0.629999 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4835242 1.5334804 1.2148210 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 130.0311578535 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001203 0.000175 -0.002090 Ang= -0.28 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) = 0.706769585541E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0034 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 -0.000104540 -0.000073296 0.000064410 2 1 -0.000002872 0.000090987 -0.000091927 3 1 -0.000058394 0.000086113 0.000020695 4 6 0.000102153 -0.000121522 -0.000058460 5 1 0.000016751 -0.000010183 0.000050558 6 1 0.000036673 0.000014437 -0.000038839 7 6 -0.000027589 0.000048909 0.000036429 8 1 0.000069217 0.000043193 -0.000036300 9 1 -0.000060258 -0.000000800 0.000000265 10 6 -0.000041931 0.000015756 0.000054544 11 1 0.000005526 -0.000002465 -0.000022561 12 6 0.000111582 -0.000001742 -0.000042038 13 1 0.000012146 0.000009222 -0.000020689 14 6 -0.000016193 -0.000046191 0.000124795 15 1 -0.000117926 -0.000041876 0.000011314 16 1 0.000075656 -0.000010542 -0.000052195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124795 RMS 0.000058072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099942 RMS 0.000034482 Search for a local minimum. Step number 52 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 44 46 47 48 49 50 51 52 DE= -3.33D-06 DEPred=-2.48D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 9.03D-02 DXNew= 1.0800D+00 2.7093D-01 Trust test= 1.34D+00 RLast= 9.03D-02 DXMaxT set to 6.42D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 ITU= 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00023 0.00101 0.00130 0.00358 Eigenvalues --- 0.00749 0.01106 0.01252 0.01321 0.01505 Eigenvalues --- 0.01554 0.01848 0.02026 0.02223 0.02354 Eigenvalues --- 0.02808 0.03139 0.03700 0.03933 0.04769 Eigenvalues --- 0.05335 0.05367 0.06156 0.07829 0.08240 Eigenvalues --- 0.10482 0.10689 0.11125 0.22037 0.22218 Eigenvalues --- 0.25970 0.26766 0.27066 0.27280 0.27488 Eigenvalues --- 0.27588 0.28091 0.30988 0.42407 0.70426 Eigenvalues --- 0.79779 0.86721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-4.19082072D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.04391 -1.25282 0.14845 -0.12701 0.18747 Iteration 1 RMS(Cart)= 0.00835759 RMS(Int)= 0.00012191 Iteration 2 RMS(Cart)= 0.00004952 RMS(Int)= 0.00011519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04384 0.00002 -0.00001 -0.00003 -0.00004 2.04379 R2 2.04481 -0.00001 0.00003 0.00000 0.00003 2.04484 R3 2.50844 0.00009 0.00012 0.00010 0.00016 2.50861 R4 7.21080 0.00006 0.00234 -0.00068 0.00173 7.21253 R5 5.27126 -0.00002 0.00857 0.00377 0.01234 5.28360 R6 2.04701 0.00000 0.00004 0.00003 0.00008 2.04709 R7 2.04384 -0.00006 0.00005 -0.00008 -0.00003 2.04381 R8 7.00500 -0.00005 0.00820 -0.00067 0.00751 7.01251 R9 6.20135 0.00001 -0.00083 0.00575 0.00481 6.20616 R10 6.53610 0.00000 0.00153 -0.00060 0.00099 6.53709 R11 2.04370 -0.00006 0.00064 -0.00011 0.00049 2.04420 R12 2.04082 0.00000 -0.00006 -0.00001 -0.00006 2.04076 R13 2.51971 -0.00005 0.00032 -0.00006 0.00025 2.51995 R14 2.06696 0.00002 -0.00007 0.00001 -0.00006 2.06690 R15 2.78001 -0.00006 -0.00026 -0.00009 -0.00032 2.77969 R16 2.06676 0.00001 -0.00003 -0.00001 -0.00004 2.06672 R17 2.51903 0.00005 -0.00030 0.00003 -0.00019 2.51885 R18 2.04622 0.00010 0.00007 -0.00019 -0.00012 2.04610 R19 2.04090 -0.00002 0.00000 0.00001 0.00001 2.04090 A1 1.97453 -0.00009 -0.00030 -0.00021 -0.00052 1.97401 A2 2.15500 0.00007 0.00013 0.00054 0.00050 2.15550 A3 2.09082 0.00002 0.00496 0.00087 0.00598 2.09681 A4 2.07913 0.00002 0.00496 -0.00004 0.00501 2.08415 A5 2.15365 0.00002 0.00017 -0.00033 0.00003 2.15367 A6 1.26534 0.00003 -0.00531 0.00124 -0.00414 1.26120 A7 1.36874 0.00004 -0.00252 0.00334 0.00068 1.36942 A8 1.39344 -0.00006 0.00105 -0.00221 -0.00133 1.39211 A9 1.30995 -0.00006 -0.00133 -0.00343 -0.00487 1.30508 A10 2.15300 0.00005 -0.00072 0.00031 -0.00103 2.15197 A11 2.15613 -0.00004 0.00070 -0.00035 0.00066 2.15679 A12 2.15435 0.00003 0.00001 0.00323 0.00344 2.15779 A13 2.25662 0.00002 -0.00316 0.00214 -0.00082 2.25581 A14 1.97405 -0.00001 0.00003 0.00003 0.00037 1.97442 A15 0.54701 -0.00002 0.00015 0.00091 0.00087 0.54788 A16 0.79254 -0.00002 0.00130 0.00208 0.00315 0.79569 A17 1.81909 0.00000 -0.00102 -0.00326 -0.00426 1.81483 A18 1.81382 -0.00005 0.00045 0.00013 0.00065 1.81448 A19 1.83368 0.00002 0.00293 -0.00288 -0.00003 1.83365 A20 1.97823 0.00000 -0.00003 -0.00015 -0.00020 1.97803 A21 2.15390 -0.00001 0.00044 -0.00027 0.00018 2.15408 A22 2.15100 0.00002 -0.00040 0.00043 0.00002 2.15102 A23 2.09564 -0.00003 0.00285 -0.00394 -0.00112 2.09452 A24 2.12076 0.00001 -0.00015 -0.00007 -0.00020 2.12056 A25 2.16682 -0.00002 0.00002 0.00001 -0.00001 2.16681 A26 1.99551 0.00001 0.00014 0.00006 0.00022 1.99573 A27 1.99486 0.00002 0.00068 -0.00005 0.00063 1.99549 A28 2.16673 -0.00004 -0.00059 0.00011 -0.00048 2.16625 A29 2.12152 0.00002 -0.00009 -0.00006 -0.00015 2.12137 A30 2.18115 0.00003 0.00288 -0.00089 0.00192 2.18307 A31 1.90807 0.00004 -0.00499 -0.00070 -0.00572 1.90235 A32 2.15459 0.00005 0.00037 0.00000 0.00040 2.15499 A33 2.15257 -0.00008 -0.00030 -0.00004 -0.00037 2.15219 A34 1.97601 0.00003 -0.00007 0.00004 -0.00003 1.97598 D1 3.14126 0.00002 0.00045 -0.00013 0.00031 3.14157 D2 0.00010 -0.00001 0.00023 -0.00008 0.00013 0.00024 D3 -2.48302 0.00001 -0.00001 0.00177 0.00189 -2.48113 D4 -2.15032 0.00002 0.00025 0.00333 0.00369 -2.14663 D5 0.00262 -0.00001 0.00064 -0.00049 0.00011 0.00273 D6 -3.13853 -0.00003 0.00042 -0.00044 -0.00006 -3.13860 D7 0.66153 -0.00001 0.00019 0.00141 0.00169 0.66322 D8 0.99423 -0.00001 0.00045 0.00296 0.00350 0.99772 D9 -1.06284 0.00002 0.00723 -0.00044 0.00676 -1.05608 D10 2.07919 -0.00001 0.00701 -0.00039 0.00658 2.08577 D11 -0.40394 0.00001 0.00677 0.00146 0.00834 -0.39560 D12 -0.07124 0.00002 0.00703 0.00302 0.01014 -0.06109 D13 -1.12948 0.00000 0.00573 -0.00224 0.00338 -1.12609 D14 2.01256 -0.00002 0.00551 -0.00220 0.00321 2.01576 D15 -0.47057 -0.00001 0.00527 -0.00035 0.00496 -0.46561 D16 -0.13787 0.00000 0.00553 0.00121 0.00677 -0.13110 D17 3.05924 0.00007 0.00084 0.00112 0.00204 3.06128 D18 -0.38045 0.00002 -0.00796 -0.00460 -0.01247 -0.39292 D19 -1.35461 -0.00002 -0.00301 0.00136 -0.00160 -1.35621 D20 1.48889 -0.00007 -0.01182 -0.00435 -0.01611 1.47278 D21 0.91438 0.00002 -0.00024 0.00161 0.00126 0.91564 D22 -2.52531 -0.00003 -0.00904 -0.00411 -0.01325 -2.53855 D23 -2.34743 -0.00003 -0.01139 -0.00368 -0.01524 -2.36267 D24 -0.06693 -0.00003 -0.01002 -0.00472 -0.01486 -0.08179 D25 -0.59297 0.00000 -0.01471 -0.00774 -0.02226 -0.61523 D26 1.68753 0.00000 -0.01334 -0.00877 -0.02187 1.66565 D27 1.34826 -0.00001 -0.01214 -0.00257 -0.01477 1.33349 D28 -2.65443 0.00000 -0.01077 -0.00361 -0.01439 -2.66882 D29 0.60859 0.00002 0.01332 0.00242 0.01586 0.62445 D30 -1.43065 0.00005 0.00495 -0.00106 0.00384 -1.42681 D31 1.72234 0.00005 0.00446 -0.00104 0.00337 1.72571 D32 -2.06369 0.00003 -0.00363 0.00217 -0.00155 -2.06524 D33 1.09369 0.00004 -0.00436 0.00223 -0.00224 1.09146 D34 3.13041 0.00000 -0.00015 0.00004 -0.00014 3.13027 D35 0.00462 0.00000 -0.00087 0.00009 -0.00083 0.00379 D36 0.00134 -0.00001 -0.00069 0.00007 -0.00067 0.00067 D37 -3.12446 0.00000 -0.00141 0.00012 -0.00135 -3.12581 D38 2.33531 0.00000 0.01297 0.00202 0.01493 2.35024 D39 -0.81966 0.00000 0.01324 0.00194 0.01509 -0.80457 D40 -0.79150 0.00000 0.01229 0.00207 0.01429 -0.77722 D41 2.33671 0.00000 0.01257 0.00199 0.01445 2.35116 D42 -0.32620 -0.00003 -0.01100 -0.00639 -0.01748 -0.34368 D43 0.00597 0.00000 -0.00138 0.00046 -0.00091 0.00507 D44 -3.12966 0.00000 -0.00048 0.00023 -0.00022 -3.12988 D45 2.80108 -0.00003 -0.01071 -0.00647 -0.01729 2.78379 D46 3.13326 0.00000 -0.00108 0.00037 -0.00073 3.13253 D47 -0.00238 0.00000 -0.00018 0.00015 -0.00003 -0.00241 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.035797 0.001800 NO RMS Displacement 0.008355 0.001200 NO Predicted change in Energy=-1.600987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752415 0.648997 -0.490284 2 1 0 -3.553305 1.270393 -0.113263 3 1 0 -2.281620 1.054347 -1.376257 4 6 0 -2.385563 -0.495498 0.073455 5 1 0 -1.582796 -1.115405 -0.307012 6 1 0 -2.855798 -0.904622 0.957322 7 6 0 1.140665 -1.622456 0.330691 8 1 0 0.558162 -1.399896 1.214614 9 1 0 1.103158 -2.663104 0.044550 10 6 0 1.846464 -0.706603 -0.333604 11 1 0 2.433264 -0.968682 -1.218639 12 6 0 1.926963 0.711350 0.049302 13 1 0 2.938011 1.127687 0.026119 14 6 0 0.873751 1.455895 0.385547 15 1 0 -0.140750 1.078417 0.410943 16 1 0 0.946614 2.499308 0.654582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081528 0.000000 3 H 1.082083 1.805273 0.000000 4 C 1.327498 2.125289 2.124732 0.000000 5 H 2.124785 3.100399 2.517829 1.083271 0.000000 6 H 2.126025 2.522569 3.100456 1.081537 1.806518 7 C 4.581437 5.531638 4.668081 3.710861 2.842711 8 H 4.250242 5.079159 4.560733 3.284159 2.641966 9 H 5.110920 6.097536 5.224448 4.107375 3.119826 10 C 4.797071 5.754526 4.607510 4.256797 3.453643 11 H 5.480753 6.486472 5.132994 5.011438 4.120840 12 C 4.710797 5.511106 4.456684 4.478275 3.972706 13 H 5.733826 6.494380 5.405237 5.565735 5.057680 14 C 3.816706 4.458928 3.636146 3.811622 3.622961 15 H 2.795962 3.457915 2.788904 2.762298 2.721729 16 H 4.291524 4.727482 4.078445 4.517740 4.515388 6 7 8 9 10 6 H 0.000000 7 C 4.108488 0.000000 8 H 3.459280 1.081741 0.000000 9 H 4.427048 1.079922 1.806036 0.000000 10 C 4.880264 1.333502 2.130108 2.126828 0.000000 11 H 5.719536 2.121003 3.102044 2.497177 1.093757 12 C 5.129392 2.478728 2.772892 3.473559 1.470948 13 H 6.210124 3.299470 3.669452 4.211545 2.164600 14 C 4.450675 3.090388 2.990400 4.139452 2.477852 15 H 3.406238 2.990515 2.697481 3.959865 2.773025 16 H 5.112409 4.139022 3.958323 5.200687 3.473343 11 12 13 14 15 11 H 0.000000 12 C 2.164837 0.000000 13 H 2.489770 1.093660 0.000000 14 C 3.299101 1.332916 2.120867 0.000000 15 H 3.670381 2.130952 3.103109 1.082750 0.000000 16 H 4.212605 2.127027 2.498394 1.079999 1.805727 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 -2.848445 0.421450 -0.364131 2 1 0 -3.679416 0.971915 0.055603 3 1 0 -2.454180 0.870346 -1.266324 4 6 0 -2.362919 -0.692588 0.170129 5 1 0 -1.530361 -1.241391 -0.253118 6 1 0 -2.756414 -1.145185 1.070151 7 6 0 1.252211 -1.525807 0.254234 8 1 0 0.694969 -1.358183 1.166126 9 1 0 1.287248 -2.564026 -0.040901 10 6 0 1.848695 -0.550238 -0.431842 11 1 0 2.413416 -0.756883 -1.345458 12 6 0 1.829893 0.866884 -0.038016 13 1 0 2.801085 1.365550 -0.102902 14 6 0 0.735704 1.519485 0.353807 15 1 0 -0.242021 1.059243 0.421473 16 1 0 0.734845 2.563500 0.630269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4906736 1.5307596 1.2132983 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 130.0210757412 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000705 0.000042 -0.000644 Ang= -0.11 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) = 0.706733737621E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0034 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 -0.000102962 -0.000129282 0.000133881 2 1 -0.000018436 0.000057479 -0.000059961 3 1 -0.000041838 0.000062521 0.000023131 4 6 0.000132706 0.000012499 -0.000168079 5 1 0.000005390 -0.000067629 0.000092362 6 1 0.000030306 0.000045880 -0.000067294 7 6 -0.000066457 0.000111146 0.000061644 8 1 0.000155545 0.000025648 -0.000145078 9 1 -0.000034532 -0.000014160 0.000008070 10 6 -0.000095462 -0.000112053 0.000082399 11 1 0.000007810 -0.000022829 -0.000025826 12 6 0.000243964 -0.000116117 -0.000058191 13 1 0.000017295 -0.000004160 -0.000015077 14 6 -0.000143934 0.000189890 0.000152629 15 1 -0.000140650 -0.000052374 0.000019910 16 1 0.000051255 0.000013544 -0.000034520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243964 RMS 0.000092075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289460 RMS 0.000050605 Search for a local minimum. Step number 53 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 46 47 48 49 50 51 52 53 DE= -3.58D-06 DEPred=-1.60D-06 R= 2.24D+00 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 1.0800D+00 2.1250D-01 Trust test= 2.24D+00 RLast= 7.08D-02 DXMaxT set to 6.42D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 ITU= -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00022 0.00060 0.00095 0.00376 Eigenvalues --- 0.00710 0.01102 0.01188 0.01281 0.01469 Eigenvalues --- 0.01558 0.01847 0.02027 0.02208 0.02391 Eigenvalues --- 0.02750 0.03209 0.03750 0.03902 0.04692 Eigenvalues --- 0.05247 0.05385 0.05850 0.07892 0.08340 Eigenvalues --- 0.10527 0.10707 0.11238 0.22216 0.22531 Eigenvalues --- 0.25980 0.26740 0.27132 0.27414 0.27543 Eigenvalues --- 0.27633 0.28058 0.31461 0.42847 0.70206 Eigenvalues --- 0.81142 0.97972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-5.87502632D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.47644 -1.31626 -0.31486 0.40194 -0.24727 Iteration 1 RMS(Cart)= 0.01609377 RMS(Int)= 0.00019365 Iteration 2 RMS(Cart)= 0.00018258 RMS(Int)= 0.00012227 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04379 0.00003 -0.00006 0.00002 -0.00005 2.04375 R2 2.04484 -0.00001 0.00002 0.00003 0.00005 2.04489 R3 2.50861 -0.00003 0.00024 -0.00001 0.00022 2.50882 R4 7.21253 0.00005 0.00289 -0.00432 -0.00180 7.21073 R5 5.28360 -0.00004 0.01809 0.00197 0.02051 5.30412 R6 2.04709 0.00001 0.00013 0.00002 0.00016 2.04724 R7 2.04381 -0.00010 -0.00004 -0.00002 -0.00003 2.04378 R8 7.01251 -0.00006 0.01439 -0.00638 0.00799 7.02050 R9 6.20616 0.00002 0.01317 0.00886 0.02196 6.22812 R10 6.53709 0.00003 0.00426 -0.00492 -0.00065 6.53644 R11 2.04420 -0.00016 0.00067 -0.00009 0.00061 2.04480 R12 2.04076 0.00001 -0.00006 -0.00002 -0.00008 2.04067 R13 2.51995 -0.00014 0.00034 0.00017 0.00047 2.52042 R14 2.06690 0.00003 -0.00007 0.00002 -0.00005 2.06685 R15 2.77969 0.00003 -0.00040 -0.00004 -0.00048 2.77921 R16 2.06672 0.00001 -0.00004 -0.00001 -0.00005 2.06667 R17 2.51885 0.00029 -0.00033 -0.00009 -0.00038 2.51846 R18 2.04610 0.00010 -0.00036 0.00040 0.00046 2.04656 R19 2.04090 0.00001 0.00001 0.00000 0.00001 2.04091 A1 1.97401 -0.00006 -0.00091 -0.00004 -0.00099 1.97302 A2 2.15550 0.00007 0.00064 0.00060 0.00141 2.15691 A3 2.09681 0.00002 0.01095 0.00158 0.01256 2.10936 A4 2.08415 0.00000 0.00989 -0.00029 0.00943 2.09357 A5 2.15367 -0.00001 0.00027 -0.00057 -0.00042 2.15325 A6 1.26120 0.00003 -0.00443 0.00410 -0.00021 1.26099 A7 1.36942 0.00004 0.00233 0.00737 0.00971 1.37912 A8 1.39211 -0.00006 -0.00518 -0.00514 -0.01037 1.38174 A9 1.30508 -0.00005 -0.01051 -0.00680 -0.01713 1.28795 A10 2.15197 0.00011 -0.00146 0.00145 0.00033 2.15230 A11 2.15679 -0.00008 0.00111 -0.00110 -0.00010 2.15669 A12 2.15779 0.00008 0.00796 0.00736 0.01518 2.17298 A13 2.25581 0.00005 0.00284 0.00612 0.00872 2.26453 A14 1.97442 -0.00002 0.00035 -0.00036 -0.00023 1.97420 A15 0.54788 -0.00004 -0.00144 0.00051 -0.00063 0.54726 A16 0.79569 -0.00006 0.00189 0.00279 0.00478 0.80047 A17 1.81483 0.00000 -0.00752 -0.00650 -0.01403 1.80080 A18 1.81448 -0.00004 0.00272 0.00058 0.00336 1.81784 A19 1.83365 0.00002 -0.00267 -0.00668 -0.00938 1.82427 A20 1.97803 0.00001 -0.00050 0.00024 -0.00020 1.97783 A21 2.15408 -0.00002 0.00044 -0.00013 0.00022 2.15430 A22 2.15102 0.00001 0.00007 -0.00011 -0.00002 2.15100 A23 2.09452 -0.00002 -0.00278 -0.00871 -0.01155 2.08297 A24 2.12056 -0.00001 -0.00027 -0.00023 -0.00046 2.12010 A25 2.16681 -0.00001 0.00005 0.00038 0.00034 2.16715 A26 1.99573 0.00002 0.00024 -0.00015 0.00013 1.99586 A27 1.99549 0.00000 0.00082 -0.00006 0.00083 1.99632 A28 2.16625 -0.00003 -0.00064 0.00004 -0.00075 2.16550 A29 2.12137 0.00003 -0.00018 0.00003 -0.00008 2.12129 A30 2.18307 -0.00004 0.00364 -0.00212 0.00134 2.18441 A31 1.90235 0.00005 -0.00914 -0.00039 -0.00971 1.89264 A32 2.15499 0.00000 0.00046 0.00016 0.00068 2.15567 A33 2.15219 -0.00002 -0.00043 -0.00009 -0.00067 2.15152 A34 1.97598 0.00002 -0.00003 -0.00007 -0.00001 1.97597 D1 3.14157 0.00000 0.00041 0.00027 0.00070 -3.14091 D2 0.00024 -0.00001 0.00018 0.00013 0.00029 0.00053 D3 -2.48113 0.00000 0.00032 0.00282 0.00308 -2.47806 D4 -2.14663 0.00000 0.00321 0.00628 0.00939 -2.13724 D5 0.00273 0.00000 0.00003 0.00026 0.00033 0.00307 D6 -3.13860 -0.00002 -0.00019 0.00012 -0.00008 -3.13867 D7 0.66322 -0.00001 -0.00006 0.00281 0.00271 0.66592 D8 0.99772 -0.00001 0.00283 0.00627 0.00902 1.00674 D9 -1.05608 0.00000 0.01033 -0.00111 0.00932 -1.04676 D10 2.08577 -0.00002 0.01010 -0.00125 0.00891 2.09468 D11 -0.39560 -0.00001 0.01024 0.00144 0.01170 -0.38390 D12 -0.06109 -0.00001 0.01313 0.00490 0.01801 -0.04308 D13 -1.12609 -0.00003 0.00585 -0.00417 0.00174 -1.12435 D14 2.01576 -0.00004 0.00562 -0.00432 0.00133 2.01709 D15 -0.46561 -0.00003 0.00576 -0.00162 0.00411 -0.46150 D16 -0.13110 -0.00003 0.00865 0.00184 0.01043 -0.12067 D17 3.06128 0.00002 0.00263 0.00063 0.00312 3.06439 D18 -0.39292 0.00001 -0.01790 -0.00798 -0.02591 -0.41883 D19 -1.35621 -0.00003 -0.00248 0.00243 -0.00012 -1.35633 D20 1.47278 -0.00005 -0.02301 -0.00619 -0.02914 1.44364 D21 0.91564 -0.00003 0.00279 0.00263 0.00549 0.92114 D22 -2.53855 -0.00005 -0.01774 -0.00599 -0.02353 -2.56208 D23 -2.36267 -0.00005 -0.01886 -0.00350 -0.02236 -2.38503 D24 -0.08179 -0.00005 -0.01866 -0.00703 -0.02571 -0.10750 D25 -0.61523 0.00002 -0.03357 -0.01183 -0.04551 -0.66073 D26 1.66565 0.00002 -0.03336 -0.01537 -0.04886 1.61680 D27 1.33349 -0.00001 -0.02034 -0.00190 -0.02221 1.31128 D28 -2.66882 -0.00001 -0.02014 -0.00544 -0.02556 -2.69438 D29 0.62445 0.00004 0.02060 0.00170 0.02228 0.64673 D30 -1.42681 0.00005 0.00188 -0.00347 -0.00168 -1.42848 D31 1.72571 0.00005 0.00145 -0.00363 -0.00231 1.72340 D32 -2.06524 0.00003 -0.00215 0.00519 0.00293 -2.06231 D33 1.09146 0.00004 -0.00297 0.00502 0.00188 1.09334 D34 3.13027 0.00000 -0.00026 0.00015 -0.00012 3.13015 D35 0.00379 0.00001 -0.00108 -0.00002 -0.00117 0.00262 D36 0.00067 0.00000 -0.00073 -0.00003 -0.00081 -0.00014 D37 -3.12581 0.00002 -0.00155 -0.00021 -0.00186 -3.12767 D38 2.35024 0.00000 0.01890 0.00093 0.01981 2.37005 D39 -0.80457 0.00001 0.01910 0.00098 0.02004 -0.78453 D40 -0.77722 0.00001 0.01813 0.00077 0.01883 -0.75838 D41 2.35116 0.00002 0.01834 0.00082 0.01906 2.37022 D42 -0.34368 -0.00002 -0.02488 -0.01008 -0.03488 -0.37856 D43 0.00507 -0.00001 -0.00125 0.00012 -0.00126 0.00380 D44 -3.12988 -0.00001 -0.00025 -0.00016 -0.00033 -3.13021 D45 2.78379 -0.00001 -0.02465 -0.01003 -0.03464 2.74915 D46 3.13253 0.00000 -0.00102 0.00017 -0.00102 3.13151 D47 -0.00241 0.00000 -0.00002 -0.00011 -0.00009 -0.00250 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.066253 0.001800 NO RMS Displacement 0.016106 0.001200 NO Predicted change in Energy=-3.642500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.757820 0.658798 -0.489827 2 1 0 -3.566204 1.267041 -0.107457 3 1 0 -2.289010 1.081260 -1.368861 4 6 0 -2.379513 -0.489254 0.059183 5 1 0 -1.568587 -1.094913 -0.327126 6 1 0 -2.847441 -0.915668 0.936053 7 6 0 1.146301 -1.624808 0.343838 8 1 0 0.565399 -1.396922 1.227851 9 1 0 1.111045 -2.667803 0.066252 10 6 0 1.847126 -0.712043 -0.330396 11 1 0 2.432147 -0.980101 -1.214785 12 6 0 1.923032 0.709480 0.038996 13 1 0 2.929230 1.135274 -0.008940 14 6 0 0.870187 1.446566 0.391621 15 1 0 -0.140452 1.060485 0.440903 16 1 0 0.939364 2.492736 0.650762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081504 0.000000 3 H 1.082108 1.804682 0.000000 4 C 1.327612 2.126165 2.124621 0.000000 5 H 2.125147 3.101218 2.517926 1.083355 0.000000 6 H 2.126055 2.523837 3.100354 1.081520 1.806438 7 C 4.599132 5.547447 4.696542 3.715087 2.846331 8 H 4.268511 5.094104 4.586061 3.295778 2.657642 9 H 5.132604 6.114723 5.260742 4.114623 3.131958 10 C 4.807302 5.768069 4.626226 4.250398 3.437105 11 H 5.490656 6.500464 5.153860 5.001599 4.099632 12 C 4.710902 5.519424 4.456633 4.466460 3.947313 13 H 5.727199 6.497517 5.392803 5.552159 5.030440 14 C 3.815752 4.467984 3.635007 3.797165 3.594904 15 H 2.806818 3.475506 2.809267 2.749690 2.697253 16 H 4.281757 4.730473 4.061224 4.500797 4.485232 6 7 8 9 10 6 H 0.000000 7 C 4.099217 0.000000 8 H 3.458935 1.082062 0.000000 9 H 4.415444 1.079878 1.806151 0.000000 10 C 4.866654 1.333749 2.130731 2.127003 0.000000 11 H 5.701255 2.120932 3.102411 2.496939 1.093732 12 C 5.118910 2.478939 2.773711 3.473630 1.470694 13 H 6.202362 3.304745 3.678228 4.216022 2.164916 14 C 4.438166 3.084131 2.979530 4.134237 2.476956 15 H 3.387941 2.979253 2.675137 3.950537 2.772584 16 H 5.102794 4.134149 3.949977 5.196373 3.472364 11 12 13 14 15 11 H 0.000000 12 C 2.164682 0.000000 13 H 2.485149 1.093632 0.000000 14 C 3.302873 1.332713 2.120615 0.000000 15 H 3.677439 2.131361 3.103368 1.082995 0.000000 16 H 4.215360 2.126467 2.497494 1.080005 1.805931 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 -2.857639 0.415354 -0.357297 2 1 0 -3.697226 0.945725 0.071015 3 1 0 -2.470610 0.886271 -1.251390 4 6 0 -2.353686 -0.699884 0.157318 5 1 0 -1.511986 -1.227417 -0.275012 6 1 0 -2.739593 -1.174637 1.049154 7 6 0 1.268096 -1.520826 0.260385 8 1 0 0.712441 -1.353985 1.173768 9 1 0 1.311661 -2.560089 -0.029739 10 6 0 1.852564 -0.542968 -0.433212 11 1 0 2.415841 -0.749452 -1.347724 12 6 0 1.820473 0.876026 -0.048029 13 1 0 2.781749 1.389865 -0.137189 14 6 0 0.724873 1.513324 0.363838 15 1 0 -0.244258 1.038631 0.455104 16 1 0 0.713893 2.558937 0.633992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5004937 1.5297406 1.2135783 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 130.0377962689 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001374 -0.000311 -0.002522 Ang= -0.33 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) = 0.706685183690E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0034 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 0.000029324 -0.000232040 0.000101487 2 1 -0.000028730 -0.000048868 0.000008857 3 1 -0.000016471 0.000053019 0.000010869 4 6 0.000043107 0.000185163 -0.000163010 5 1 -0.000036054 -0.000043056 0.000071803 6 1 0.000017342 0.000042839 -0.000065403 7 6 -0.000068840 0.000285183 0.000048347 8 1 0.000266205 -0.000003225 -0.000286188 9 1 -0.000000826 -0.000027538 0.000022526 10 6 -0.000195034 -0.000377254 0.000124458 11 1 0.000014600 -0.000054011 -0.000029118 12 6 0.000445767 -0.000338787 -0.000083088 13 1 0.000021739 -0.000019259 -0.000006024 14 6 -0.000487005 0.000527037 0.000233223 15 1 -0.000001996 0.000001478 0.000021958 16 1 -0.000003126 0.000049317 -0.000010697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527037 RMS 0.000175882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671099 RMS 0.000097687 Search for a local minimum. Step number 54 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 47 48 49 50 51 52 53 54 DE= -4.86D-06 DEPred=-3.64D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.0800D+00 3.8945D-01 Trust test= 1.33D+00 RLast= 1.30D-01 DXMaxT set to 6.42D-01 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 ITU= 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00023 0.00043 0.00101 0.00380 Eigenvalues --- 0.00688 0.01102 0.01182 0.01345 0.01473 Eigenvalues --- 0.01566 0.01846 0.02028 0.02202 0.02392 Eigenvalues --- 0.02711 0.03241 0.03720 0.03894 0.04665 Eigenvalues --- 0.05181 0.05448 0.05670 0.07892 0.08456 Eigenvalues --- 0.10553 0.10727 0.11305 0.22258 0.23157 Eigenvalues --- 0.25985 0.26719 0.27136 0.27414 0.27500 Eigenvalues --- 0.27736 0.28089 0.30019 0.43187 0.70064 Eigenvalues --- 0.81627 1.09315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-1.10835207D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57854 0.31195 -2.03924 1.10631 0.04243 Iteration 1 RMS(Cart)= 0.01772846 RMS(Int)= 0.00027214 Iteration 2 RMS(Cart)= 0.00024003 RMS(Int)= 0.00019798 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04375 0.00000 -0.00004 0.00004 -0.00001 2.04374 R2 2.04489 0.00000 0.00003 -0.00003 0.00000 2.04488 R3 2.50882 -0.00021 0.00010 -0.00011 -0.00005 2.50877 R4 7.21073 -0.00001 -0.00953 -0.00410 -0.01416 7.19657 R5 5.30412 -0.00001 0.00647 0.00289 0.00997 5.31409 R6 2.04724 -0.00003 0.00004 -0.00002 0.00002 2.04726 R7 2.04378 -0.00011 -0.00020 0.00023 0.00009 2.04386 R8 7.02050 -0.00006 -0.02701 -0.00609 -0.03331 6.98719 R9 6.22812 0.00003 -0.00054 0.00971 0.00932 6.23744 R10 6.53644 0.00006 -0.02271 -0.00308 -0.02585 6.51059 R11 2.04480 -0.00028 -0.00009 -0.00038 -0.00039 2.04441 R12 2.04067 0.00002 -0.00006 0.00008 0.00002 2.04069 R13 2.52042 -0.00035 0.00014 -0.00005 0.00005 2.52047 R14 2.06685 0.00004 -0.00001 0.00005 0.00003 2.06689 R15 2.77921 0.00017 -0.00028 0.00016 -0.00010 2.77911 R16 2.06667 0.00001 -0.00007 0.00008 0.00001 2.06668 R17 2.51846 0.00067 -0.00001 0.00024 0.00032 2.51878 R18 2.04656 -0.00002 0.00018 -0.00001 0.00073 2.04729 R19 2.04091 0.00005 -0.00001 -0.00001 -0.00003 2.04089 A1 1.97302 -0.00001 -0.00119 0.00049 -0.00084 1.97218 A2 2.15691 0.00003 0.00143 -0.00130 0.00016 2.15707 A3 2.10936 -0.00001 -0.00940 -0.00009 -0.00934 2.10002 A4 2.09357 -0.00004 -0.01484 -0.00252 -0.01723 2.07635 A5 2.15325 -0.00002 -0.00023 0.00081 0.00068 2.15394 A6 1.26099 0.00004 0.00663 0.00404 0.01072 1.27172 A7 1.37912 0.00003 0.01434 0.00719 0.02137 1.40050 A8 1.38174 -0.00002 0.00118 -0.00281 -0.00198 1.37976 A9 1.28795 0.00001 -0.00143 -0.00404 -0.00559 1.28235 A10 2.15230 0.00012 0.00030 -0.00044 -0.00083 2.15147 A11 2.15669 -0.00009 -0.00036 0.00066 0.00042 2.15711 A12 2.17298 0.00010 0.00345 0.00475 0.00841 2.18138 A13 2.26453 0.00006 -0.00221 0.00316 0.00081 2.26534 A14 1.97420 -0.00003 0.00006 -0.00022 0.00041 1.97461 A15 0.54726 -0.00005 0.01438 0.00263 0.01692 0.56418 A16 0.80047 -0.00009 0.01842 0.00476 0.02316 0.82363 A17 1.80080 -0.00001 -0.01094 -0.00626 -0.01739 1.78340 A18 1.81784 -0.00003 -0.00607 0.00047 -0.00549 1.81235 A19 1.82427 0.00005 -0.00528 -0.00581 -0.01151 1.81276 A20 1.97783 0.00002 -0.00029 0.00016 -0.00011 1.97772 A21 2.15430 0.00000 -0.00036 0.00034 -0.00006 2.15424 A22 2.15100 -0.00002 0.00066 -0.00050 0.00017 2.15117 A23 2.08297 0.00001 -0.01584 -0.00919 -0.02519 2.05778 A24 2.12010 -0.00004 -0.00022 0.00001 -0.00009 2.12001 A25 2.16715 0.00000 0.00009 -0.00011 -0.00025 2.16690 A26 1.99586 0.00005 0.00013 0.00009 0.00034 1.99620 A27 1.99632 -0.00003 0.00042 -0.00009 0.00041 1.99673 A28 2.16550 0.00000 -0.00043 0.00044 -0.00016 2.16535 A29 2.12129 0.00003 0.00001 -0.00035 -0.00026 2.12103 A30 2.18441 -0.00016 -0.00935 -0.00369 -0.01338 2.17103 A31 1.89264 0.00007 0.00308 0.00032 0.00313 1.89576 A32 2.15567 -0.00009 0.00011 0.00005 0.00039 2.15606 A33 2.15152 0.00010 -0.00045 0.00013 -0.00060 2.15092 A34 1.97597 -0.00001 0.00034 -0.00019 0.00020 1.97617 D1 -3.14091 -0.00002 0.00051 0.00011 0.00071 -3.14020 D2 0.00053 -0.00003 -0.00009 0.00028 0.00019 0.00073 D3 -2.47806 -0.00003 0.01855 0.00411 0.02285 -2.45521 D4 -2.13724 -0.00005 0.02429 0.00695 0.03116 -2.10607 D5 0.00307 0.00000 -0.00011 0.00042 0.00034 0.00341 D6 -3.13867 -0.00001 -0.00072 0.00059 -0.00017 -3.13884 D7 0.66592 -0.00001 0.01792 0.00442 0.02248 0.68841 D8 1.00674 -0.00003 0.02367 0.00726 0.03080 1.03754 D9 -1.04676 -0.00004 -0.00983 -0.00205 -0.01187 -1.05863 D10 2.09468 -0.00005 -0.01044 -0.00189 -0.01238 2.08230 D11 -0.38390 -0.00005 0.00821 0.00195 0.01027 -0.37363 D12 -0.04308 -0.00007 0.01395 0.00478 0.01859 -0.02450 D13 -1.12435 -0.00006 -0.01803 -0.00531 -0.02331 -1.14766 D14 2.01709 -0.00007 -0.01864 -0.00515 -0.02382 1.99327 D15 -0.46150 -0.00008 0.00001 -0.00131 -0.00117 -0.46266 D16 -0.12067 -0.00009 0.00575 0.00152 0.00715 -0.11353 D17 3.06439 -0.00008 0.00558 0.00012 0.00553 3.06992 D18 -0.41883 -0.00003 -0.01557 -0.00949 -0.02504 -0.44387 D19 -1.35633 -0.00007 0.00868 0.00284 0.01154 -1.34479 D20 1.44364 -0.00002 -0.01247 -0.00676 -0.01903 1.42461 D21 0.92114 -0.00009 0.00483 0.00332 0.00790 0.92904 D22 -2.56208 -0.00005 -0.01632 -0.00629 -0.02267 -2.58475 D23 -2.38503 -0.00005 -0.01848 -0.00503 -0.02367 -2.40870 D24 -0.10750 -0.00007 -0.02405 -0.00857 -0.03267 -0.14017 D25 -0.66073 0.00000 -0.01850 -0.01212 -0.03034 -0.69108 D26 1.61680 -0.00001 -0.02407 -0.01566 -0.03935 1.57745 D27 1.31128 -0.00002 -0.00510 -0.00317 -0.00845 1.30283 D28 -2.69438 -0.00003 -0.01067 -0.00671 -0.01745 -2.71183 D29 0.64673 0.00007 0.00814 0.00296 0.01124 0.65796 D30 -1.42848 0.00005 0.00410 -0.00317 0.00088 -1.42761 D31 1.72340 0.00007 0.00376 -0.00226 0.00129 1.72469 D32 -2.06231 0.00003 0.01210 0.00532 0.01743 -2.04488 D33 1.09334 0.00006 0.01149 0.00573 0.01713 1.11048 D34 3.13015 0.00000 -0.00005 -0.00048 -0.00039 3.12977 D35 0.00262 0.00002 -0.00066 -0.00007 -0.00068 0.00194 D36 -0.00014 0.00002 -0.00041 0.00051 0.00007 -0.00007 D37 -3.12767 0.00005 -0.00102 0.00093 -0.00022 -3.12790 D38 2.37005 0.00000 0.01035 0.00171 0.01220 2.38225 D39 -0.78453 0.00002 0.01027 0.00177 0.01222 -0.77231 D40 -0.75838 0.00002 0.00978 0.00210 0.01193 -0.74645 D41 2.37022 0.00004 0.00970 0.00217 0.01195 2.38217 D42 -0.37856 0.00001 -0.02366 -0.01074 -0.03411 -0.41267 D43 0.00380 -0.00003 -0.00016 -0.00100 -0.00139 0.00241 D44 -3.13021 -0.00002 0.00028 0.00035 0.00064 -3.12957 D45 2.74915 0.00003 -0.02373 -0.01067 -0.03408 2.71507 D46 3.13151 -0.00001 -0.00023 -0.00093 -0.00136 3.13015 D47 -0.00250 0.00000 0.00021 0.00042 0.00067 -0.00183 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.075985 0.001800 NO RMS Displacement 0.017789 0.001200 NO Predicted change in Energy=-1.637999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.748422 0.660206 -0.493637 2 1 0 -3.553108 1.265201 -0.098537 3 1 0 -2.287724 1.091333 -1.372750 4 6 0 -2.365487 -0.492875 0.041387 5 1 0 -1.557711 -1.094222 -0.358060 6 1 0 -2.825419 -0.927657 0.918434 7 6 0 1.141032 -1.622075 0.358321 8 1 0 0.572766 -1.389073 1.248938 9 1 0 1.101549 -2.666633 0.087222 10 6 0 1.832910 -0.713358 -0.330510 11 1 0 2.405664 -0.986673 -1.221319 12 6 0 1.913866 0.710117 0.029980 13 1 0 2.917106 1.138948 -0.045248 14 6 0 0.867803 1.445829 0.405556 15 1 0 -0.140762 1.057499 0.481113 16 1 0 0.940742 2.493562 0.657178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081501 0.000000 3 H 1.082106 1.804175 0.000000 4 C 1.327586 2.126230 2.124981 0.000000 5 H 2.124662 3.100942 2.517770 1.083364 0.000000 6 H 2.126307 2.524359 3.100800 1.081567 1.806728 7 C 4.589389 5.529922 4.702718 3.697460 2.841663 8 H 4.273921 5.087603 4.605222 3.300709 2.684831 9 H 5.121282 6.095872 5.266972 4.092391 3.121284 10 C 4.785592 5.742622 4.617662 4.220599 3.412057 11 H 5.459518 6.468272 5.135069 4.960055 4.057724 12 C 4.691864 5.496584 4.445934 4.445242 3.931674 13 H 5.703373 6.471666 5.371665 5.529570 5.010878 14 C 3.808259 4.453223 3.639422 3.787526 3.594174 15 H 2.812093 3.467454 2.836793 2.747074 2.709587 16 H 4.277324 4.719605 4.063232 4.497683 4.488338 6 7 8 9 10 6 H 0.000000 7 C 4.065548 0.000000 8 H 3.445258 1.081858 0.000000 9 H 4.374475 1.079887 1.805923 0.000000 10 C 4.827610 1.333773 2.130543 2.127129 0.000000 11 H 5.652102 2.120917 3.102195 2.497051 1.093749 12 C 5.092394 2.478749 2.773266 3.473554 1.470642 13 H 6.178684 3.307651 3.682627 4.218560 2.165154 14 C 4.419997 3.080408 2.972374 4.131382 2.476956 15 H 3.367414 2.972909 2.661653 3.945586 2.773094 16 H 5.094798 4.131331 3.944672 5.194066 3.472150 11 12 13 14 15 11 H 0.000000 12 C 2.164881 0.000000 13 H 2.482535 1.093640 0.000000 14 C 3.305874 1.332882 2.120623 0.000000 15 H 3.682553 2.132063 3.103909 1.083380 0.000000 16 H 4.217438 2.126270 2.496877 1.079990 1.806358 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 -2.849010 0.416636 -0.352762 2 1 0 -3.682895 0.943694 0.090508 3 1 0 -2.473705 0.895518 -1.247620 4 6 0 -2.338732 -0.702811 0.146176 5 1 0 -1.502318 -1.225919 -0.301537 6 1 0 -2.713056 -1.185247 1.038882 7 6 0 1.265557 -1.518018 0.271694 8 1 0 0.725047 -1.345142 1.192768 9 1 0 1.304920 -2.559290 -0.011785 10 6 0 1.838259 -0.544691 -0.437953 11 1 0 2.386792 -0.757317 -1.360010 12 6 0 1.811167 0.876810 -0.061935 13 1 0 2.767366 1.394042 -0.181113 14 6 0 0.724602 1.512735 0.375730 15 1 0 -0.240461 1.035363 0.496072 16 1 0 0.717246 2.560336 0.638133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4886225 1.5425632 1.2224688 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 130.1388783856 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000638 -0.000169 Ang= -0.08 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) = 0.706634009514E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0034 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 -0.000054304 -0.000126961 0.000133378 2 1 -0.000055851 -0.000072510 0.000028782 3 1 0.000031365 -0.000009779 0.000022022 4 6 0.000090135 0.000204775 -0.000194188 5 1 -0.000021799 -0.000102124 0.000112491 6 1 0.000029063 0.000067999 -0.000114553 7 6 -0.000006045 0.000190211 0.000003850 8 1 0.000183008 0.000006765 -0.000210640 9 1 0.000002427 -0.000019608 0.000008427 10 6 -0.000166615 -0.000327728 0.000103555 11 1 -0.000000065 -0.000045850 -0.000010171 12 6 0.000291601 -0.000299831 -0.000056342 13 1 0.000001802 -0.000037072 0.000010345 14 6 -0.000498094 0.000475642 0.000101156 15 1 0.000209346 0.000048187 0.000020613 16 1 -0.000035973 0.000047884 0.000041275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498094 RMS 0.000155205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548276 RMS 0.000088911 Search for a local minimum. Step number 55 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 DE= -5.12D-06 DEPred=-1.64D-06 R= 3.12D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.0800D+00 4.2468D-01 Trust test= 3.12D+00 RLast= 1.42D-01 DXMaxT set to 6.42D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 ITU= 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00019 0.00029 0.00100 0.00388 Eigenvalues --- 0.00656 0.01100 0.01174 0.01351 0.01499 Eigenvalues --- 0.01581 0.01848 0.02039 0.02189 0.02377 Eigenvalues --- 0.02710 0.03378 0.03655 0.04005 0.04658 Eigenvalues --- 0.05123 0.05498 0.05696 0.07919 0.08850 Eigenvalues --- 0.10545 0.10722 0.11228 0.22560 0.23968 Eigenvalues --- 0.26031 0.26613 0.27053 0.27284 0.27487 Eigenvalues --- 0.27790 0.28422 0.29030 0.43463 0.70097 Eigenvalues --- 0.81779 0.96374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-1.10280132D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50512 0.42962 -2.67180 1.44467 0.29241 Iteration 1 RMS(Cart)= 0.01556789 RMS(Int)= 0.00018042 Iteration 2 RMS(Cart)= 0.00015717 RMS(Int)= 0.00013574 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04374 0.00001 0.00004 -0.00003 0.00001 2.04375 R2 2.04488 -0.00001 -0.00001 -0.00005 -0.00007 2.04482 R3 2.50877 -0.00020 -0.00015 0.00008 0.00000 2.50877 R4 7.19657 -0.00006 -0.01416 0.00608 -0.00825 7.18832 R5 5.31409 0.00007 -0.00114 0.01041 0.00930 5.32338 R6 2.04726 0.00000 0.00000 -0.00001 -0.00002 2.04725 R7 2.04386 -0.00015 0.00004 -0.00018 -0.00021 2.04366 R8 6.98719 -0.00006 -0.03130 0.00614 -0.02537 6.96181 R9 6.23744 0.00001 0.01279 0.01557 0.02877 6.26621 R10 6.51059 0.00004 -0.02069 0.01153 -0.00917 6.50142 R11 2.04441 -0.00020 -0.00070 -0.00022 -0.00089 2.04352 R12 2.04069 0.00002 0.00005 0.00002 0.00007 2.04076 R13 2.52047 -0.00030 -0.00006 -0.00002 -0.00006 2.52041 R14 2.06689 0.00002 0.00010 -0.00002 0.00007 2.06696 R15 2.77911 0.00018 0.00014 -0.00007 0.00010 2.77921 R16 2.06668 -0.00001 0.00003 -0.00001 0.00002 2.06670 R17 2.51878 0.00055 0.00022 0.00007 0.00023 2.51901 R18 2.04729 -0.00016 0.00103 -0.00086 0.00019 2.04748 R19 2.04089 0.00005 -0.00002 0.00001 -0.00001 2.04088 A1 1.97218 0.00003 -0.00047 0.00075 0.00028 1.97246 A2 2.15707 0.00002 0.00057 -0.00041 0.00008 2.15715 A3 2.10002 0.00000 -0.00849 0.00423 -0.00432 2.09570 A4 2.07635 -0.00002 -0.01434 0.00345 -0.01076 2.06559 A5 2.15394 -0.00006 -0.00010 -0.00034 -0.00037 2.15357 A6 1.27172 0.00001 0.01483 -0.00026 0.01450 1.28621 A7 1.40050 0.00000 0.02052 0.00091 0.02146 1.42195 A8 1.37976 -0.00002 -0.00645 -0.00342 -0.00985 1.36991 A9 1.28235 0.00002 -0.00737 -0.00404 -0.01160 1.27076 A10 2.15147 0.00014 0.00193 0.00018 0.00174 2.15321 A11 2.15711 -0.00011 -0.00125 -0.00028 -0.00150 2.15561 A12 2.18138 0.00011 0.01049 0.00411 0.01483 2.19622 A13 2.26534 0.00007 0.00848 0.00306 0.01156 2.27690 A14 1.97461 -0.00004 -0.00068 0.00010 -0.00024 1.97436 A15 0.56418 -0.00006 0.00965 -0.00185 0.00767 0.57185 A16 0.82363 -0.00009 0.01360 -0.00074 0.01280 0.83644 A17 1.78340 0.00000 -0.01422 -0.00237 -0.01673 1.76667 A18 1.81235 -0.00001 -0.00275 -0.00008 -0.00287 1.80948 A19 1.81276 0.00000 -0.01449 -0.00379 -0.01854 1.79421 A20 1.97772 0.00003 0.00012 0.00011 0.00008 1.97780 A21 2.15424 -0.00003 -0.00031 -0.00040 -0.00034 2.15390 A22 2.15117 0.00000 0.00018 0.00028 0.00026 2.15143 A23 2.05778 -0.00001 -0.02344 -0.00621 -0.02948 2.02831 A24 2.12001 -0.00005 -0.00007 0.00015 0.00011 2.12012 A25 2.16690 0.00001 0.00018 -0.00029 -0.00017 2.16673 A26 1.99620 0.00004 -0.00011 0.00014 0.00005 1.99626 A27 1.99673 -0.00006 -0.00027 -0.00010 -0.00038 1.99635 A28 2.16535 0.00005 0.00017 0.00027 0.00046 2.16580 A29 2.12103 0.00001 0.00009 -0.00017 -0.00008 2.12095 A30 2.17103 -0.00017 -0.01158 -0.00071 -0.01236 2.15867 A31 1.89576 0.00005 0.00567 -0.00089 0.00486 1.90062 A32 2.15606 -0.00011 -0.00002 -0.00030 -0.00028 2.15578 A33 2.15092 0.00013 -0.00021 0.00020 0.00004 2.15096 A34 1.97617 -0.00002 0.00023 0.00010 0.00024 1.97640 D1 -3.14020 -0.00002 0.00043 0.00000 0.00043 -3.13977 D2 0.00073 -0.00003 0.00005 0.00046 0.00052 0.00124 D3 -2.45521 -0.00004 0.01458 -0.00148 0.01304 -2.44217 D4 -2.10607 -0.00004 0.02164 -0.00006 0.02169 -2.08438 D5 0.00341 0.00000 0.00018 -0.00027 -0.00010 0.00331 D6 -3.13884 0.00000 -0.00020 0.00019 -0.00001 -3.13886 D7 0.68841 -0.00002 0.01433 -0.00175 0.01252 0.70092 D8 1.03754 -0.00002 0.02139 -0.00033 0.02117 1.05871 D9 -1.05863 -0.00003 -0.01398 0.00283 -0.01118 -1.06980 D10 2.08230 -0.00003 -0.01436 0.00329 -0.01109 2.07121 D11 -0.37363 -0.00005 0.00017 0.00134 0.00144 -0.37220 D12 -0.02450 -0.00004 0.00723 0.00277 0.01009 -0.01441 D13 -1.14766 -0.00004 -0.02113 0.00175 -0.01937 -1.16702 D14 1.99327 -0.00005 -0.02151 0.00221 -0.01928 1.97399 D15 -0.46266 -0.00006 -0.00698 0.00027 -0.00675 -0.46942 D16 -0.11353 -0.00006 0.00008 0.00169 0.00190 -0.11163 D17 3.06992 -0.00010 0.00259 -0.00104 0.00160 3.07153 D18 -0.44387 -0.00002 -0.01264 -0.00481 -0.01744 -0.46131 D19 -1.34479 -0.00006 0.01086 -0.00091 0.00999 -1.33480 D20 1.42461 0.00002 -0.00438 -0.00468 -0.00905 1.41555 D21 0.92904 -0.00012 0.00703 0.00077 0.00764 0.93668 D22 -2.58475 -0.00004 -0.00820 -0.00299 -0.01140 -2.59615 D23 -2.40870 -0.00006 -0.00438 -0.00244 -0.00683 -2.41553 D24 -0.14017 -0.00006 -0.01363 -0.00416 -0.01755 -0.15772 D25 -0.69108 0.00003 -0.01259 -0.00912 -0.02166 -0.71273 D26 1.57745 0.00002 -0.02184 -0.01084 -0.03237 1.54508 D27 1.30283 -0.00002 0.00560 -0.00417 0.00135 1.30418 D28 -2.71183 -0.00003 -0.00366 -0.00589 -0.00937 -2.72120 D29 0.65796 0.00006 -0.00555 0.00398 -0.00138 0.65659 D30 -1.42761 0.00002 -0.00745 -0.00135 -0.00856 -1.43616 D31 1.72469 0.00002 -0.00689 -0.00109 -0.00782 1.71687 D32 -2.04488 0.00001 0.01696 0.00304 0.02003 -2.02485 D33 1.11048 0.00003 0.01717 0.00315 0.02040 1.13087 D34 3.12977 0.00000 -0.00002 -0.00045 -0.00027 3.12950 D35 0.00194 0.00002 0.00019 -0.00035 0.00010 0.00203 D36 -0.00007 0.00000 0.00059 -0.00016 0.00054 0.00047 D37 -3.12790 0.00002 0.00081 -0.00005 0.00091 -3.12699 D38 2.38225 -0.00002 -0.00473 -0.00062 -0.00524 2.37701 D39 -0.77231 0.00001 -0.00488 -0.00071 -0.00540 -0.77771 D40 -0.74645 0.00000 -0.00453 -0.00052 -0.00490 -0.75135 D41 2.38217 0.00002 -0.00467 -0.00061 -0.00506 2.37711 D42 -0.41267 0.00002 -0.01649 -0.00436 -0.02069 -0.43335 D43 0.00241 -0.00003 0.00004 0.00021 0.00019 0.00260 D44 -3.12957 -0.00004 0.00055 0.00019 0.00063 -3.12894 D45 2.71507 0.00004 -0.01665 -0.00446 -0.02086 2.69421 D46 3.13015 0.00000 -0.00013 0.00011 0.00002 3.13017 D47 -0.00183 -0.00002 0.00039 0.00010 0.00045 -0.00137 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.065005 0.001800 NO RMS Displacement 0.015634 0.001200 NO Predicted change in Energy=-1.930143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742986 0.661323 -0.501485 2 1 0 -3.547657 1.261162 -0.098554 3 1 0 -2.292245 1.096026 -1.383949 4 6 0 -2.348403 -0.490020 0.028791 5 1 0 -1.540702 -1.087205 -0.376978 6 1 0 -2.799111 -0.927392 0.909199 7 6 0 1.140068 -1.623978 0.370573 8 1 0 0.590511 -1.391054 1.272309 9 1 0 1.096441 -2.668863 0.101219 10 6 0 1.816586 -0.714779 -0.332668 11 1 0 2.371265 -0.987700 -1.235008 12 6 0 1.903545 0.708860 0.025996 13 1 0 2.905739 1.137050 -0.065271 14 6 0 0.863927 1.445563 0.417615 15 1 0 -0.143573 1.057646 0.509227 16 1 0 0.941400 2.493491 0.667049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081506 0.000000 3 H 1.082071 1.804320 0.000000 4 C 1.327584 2.126280 2.124743 0.000000 5 H 2.125639 3.101648 2.518990 1.083356 0.000000 6 H 2.125370 2.523026 3.099946 1.081458 1.806485 7 C 4.589248 5.524389 4.717790 3.684034 2.834340 8 H 4.297767 5.102739 4.642366 3.315933 2.711926 9 H 5.118065 6.087089 5.278571 4.076708 3.112047 10 C 4.765696 5.721386 4.611584 4.186682 3.378172 11 H 5.423367 6.432927 5.110032 4.911226 4.006196 12 C 4.676617 5.480525 4.443253 4.417735 3.905262 13 H 5.685481 6.454675 5.362801 5.501110 4.981497 14 C 3.803893 4.445504 3.650922 3.770508 3.581694 15 H 2.817013 3.463900 2.863980 2.736305 2.708822 16 H 4.277501 4.717671 4.076268 4.486816 4.480202 6 7 8 9 10 6 H 0.000000 7 C 4.036395 0.000000 8 H 3.440403 1.081385 0.000000 9 H 4.342912 1.079925 1.805606 0.000000 10 C 4.784570 1.333742 2.129920 2.127278 0.000000 11 H 5.597683 2.120987 3.101680 2.497396 1.093788 12 C 5.056911 2.478661 2.772542 3.473627 1.470697 13 H 6.144659 3.306181 3.679770 4.217375 2.164954 14 C 4.392086 3.082296 2.975173 4.133119 2.477411 15 H 3.339497 2.976250 2.667827 3.948540 2.773536 16 H 5.074693 4.132906 3.947043 5.195584 3.472518 11 12 13 14 15 11 H 0.000000 12 C 2.164996 0.000000 13 H 2.483649 1.093650 0.000000 14 C 3.305148 1.333005 2.120697 0.000000 15 H 3.681061 2.132101 3.103974 1.083480 0.000000 16 H 4.216755 2.126401 2.496968 1.079987 1.806578 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 -2.845610 0.410059 -0.350622 2 1 0 -3.678515 0.929678 0.103163 3 1 0 -2.485325 0.892320 -1.249786 4 6 0 -2.319124 -0.704839 0.141614 5 1 0 -1.483603 -1.221510 -0.315130 6 1 0 -2.679245 -1.189736 1.038686 7 6 0 1.271795 -1.516124 0.280243 8 1 0 0.753310 -1.342879 1.213278 9 1 0 1.309176 -2.558121 -0.000976 10 6 0 1.823007 -0.542246 -0.445425 11 1 0 2.350206 -0.754840 -1.379896 12 6 0 1.798983 0.880064 -0.072054 13 1 0 2.751380 1.399435 -0.210849 14 6 0 0.719342 1.514451 0.384928 15 1 0 -0.241991 1.034690 0.524915 16 1 0 0.714250 2.562771 0.644489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4747586 1.5543376 1.2310356 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 130.2306053514 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000105 -0.000964 -0.001315 Ang= 0.19 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) = 0.706590108105E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0034 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 0.000080089 -0.000138391 0.000045101 2 1 -0.000049902 -0.000091686 0.000010018 3 1 0.000022596 0.000023691 0.000007027 4 6 -0.000057351 0.000205319 -0.000103476 5 1 -0.000024450 -0.000006039 0.000063767 6 1 0.000036289 -0.000039799 -0.000020550 7 6 0.000123717 0.000132731 -0.000123973 8 1 0.000019854 0.000035334 -0.000022099 9 1 -0.000007968 0.000005389 -0.000013670 10 6 -0.000154569 -0.000293871 0.000091345 11 1 -0.000011590 -0.000024983 0.000004569 12 6 0.000184102 -0.000184136 -0.000044533 13 1 0.000001873 -0.000027375 0.000010295 14 6 -0.000382661 0.000296549 0.000039710 15 1 0.000253528 0.000080010 0.000004853 16 1 -0.000033557 0.000027259 0.000051616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382661 RMS 0.000116886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347644 RMS 0.000062763 Search for a local minimum. Step number 56 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 47 48 49 50 51 52 53 54 55 56 DE= -4.39D-06 DEPred=-1.93D-06 R= 2.27D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.0800D+00 3.2814D-01 Trust test= 2.27D+00 RLast= 1.09D-01 DXMaxT set to 6.42D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 ITU= 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00022 0.00029 0.00114 0.00355 Eigenvalues --- 0.00614 0.01098 0.01179 0.01334 0.01504 Eigenvalues --- 0.01588 0.01851 0.02033 0.02123 0.02326 Eigenvalues --- 0.02713 0.03395 0.03603 0.04052 0.04801 Eigenvalues --- 0.05169 0.05389 0.05892 0.07861 0.08549 Eigenvalues --- 0.10464 0.10704 0.11068 0.22464 0.22918 Eigenvalues --- 0.26033 0.26750 0.26903 0.27330 0.27479 Eigenvalues --- 0.27622 0.28169 0.30650 0.42735 0.69896 Eigenvalues --- 0.76905 0.82828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-6.55528463D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59603 -0.45951 -0.32598 0.26620 -0.07674 Iteration 1 RMS(Cart)= 0.01115886 RMS(Int)= 0.00009234 Iteration 2 RMS(Cart)= 0.00008419 RMS(Int)= 0.00006661 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04375 -0.00001 0.00001 0.00004 0.00005 2.04380 R2 2.04482 0.00001 -0.00005 -0.00001 -0.00006 2.04476 R3 2.50877 -0.00019 -0.00004 -0.00017 -0.00022 2.50855 R4 7.18832 -0.00006 -0.00638 0.00234 -0.00421 7.18411 R5 5.32338 0.00009 0.00396 0.00502 0.00916 5.33254 R6 2.04725 -0.00004 -0.00003 -0.00001 -0.00005 2.04720 R7 2.04366 -0.00002 -0.00011 0.00022 0.00010 2.04376 R8 6.96181 -0.00003 -0.02061 0.00295 -0.01782 6.94400 R9 6.26621 0.00001 0.01463 0.00584 0.02057 6.28677 R10 6.50142 -0.00001 -0.00880 0.00726 -0.00150 6.49992 R11 2.04352 0.00000 -0.00066 0.00011 -0.00045 2.04307 R12 2.04076 0.00000 0.00006 0.00000 0.00005 2.04082 R13 2.52041 -0.00027 -0.00010 -0.00002 -0.00011 2.52029 R14 2.06696 0.00000 0.00005 0.00001 0.00006 2.06702 R15 2.77921 0.00014 0.00011 -0.00001 0.00010 2.77931 R16 2.06670 -0.00001 0.00002 0.00001 0.00003 2.06673 R17 2.51901 0.00035 0.00024 0.00022 0.00046 2.51947 R18 2.04748 -0.00018 0.00011 -0.00004 0.00023 2.04771 R19 2.04088 0.00004 -0.00001 0.00000 -0.00001 2.04087 A1 1.97246 0.00002 0.00020 0.00012 0.00037 1.97283 A2 2.15715 -0.00002 -0.00016 -0.00022 -0.00037 2.15678 A3 2.09570 0.00000 -0.00577 0.00511 -0.00068 2.09502 A4 2.06559 -0.00002 -0.01016 0.00442 -0.00572 2.05987 A5 2.15357 0.00000 -0.00004 0.00010 0.00000 2.15357 A6 1.28621 0.00000 0.00983 -0.00390 0.00596 1.29217 A7 1.42195 -0.00002 0.01392 -0.00296 0.01098 1.43294 A8 1.36991 0.00002 -0.00428 -0.00039 -0.00472 1.36518 A9 1.27076 0.00005 -0.00481 -0.00069 -0.00554 1.26522 A10 2.15321 0.00005 0.00078 0.00035 0.00100 2.15422 A11 2.15561 -0.00001 -0.00077 0.00015 -0.00059 2.15502 A12 2.19622 0.00004 0.00738 0.00161 0.00904 2.20526 A13 2.27690 0.00003 0.00529 -0.00022 0.00501 2.28191 A14 1.97436 -0.00003 -0.00002 -0.00050 -0.00041 1.97395 A15 0.57185 -0.00004 0.00707 -0.00217 0.00492 0.57677 A16 0.83644 -0.00004 0.01013 -0.00122 0.00883 0.84527 A17 1.76667 -0.00001 -0.01002 -0.00046 -0.01058 1.75610 A18 1.80948 -0.00001 -0.00305 -0.00021 -0.00326 1.80622 A19 1.79421 0.00000 -0.01085 -0.00121 -0.01222 1.78199 A20 1.97780 0.00002 0.00005 0.00039 0.00045 1.97825 A21 2.15390 0.00000 -0.00024 -0.00063 -0.00075 2.15315 A22 2.15143 -0.00001 0.00018 0.00024 0.00030 2.15172 A23 2.02831 -0.00003 -0.01890 -0.00322 -0.02210 2.00621 A24 2.12012 -0.00004 0.00013 -0.00015 0.00003 2.12015 A25 2.16673 0.00003 -0.00020 0.00017 -0.00013 2.16660 A26 1.99626 0.00001 0.00007 -0.00002 0.00010 1.99636 A27 1.99635 -0.00004 -0.00028 -0.00005 -0.00028 1.99607 A28 2.16580 0.00003 0.00036 0.00012 0.00039 2.16619 A29 2.12095 0.00001 -0.00008 -0.00008 -0.00011 2.12085 A30 2.15867 -0.00013 -0.00930 -0.00024 -0.00959 2.14908 A31 1.90062 0.00004 0.00472 -0.00063 0.00404 1.90466 A32 2.15578 -0.00008 -0.00021 -0.00001 -0.00019 2.15559 A33 2.15096 0.00010 0.00004 -0.00011 -0.00010 2.15086 A34 1.97640 -0.00003 0.00017 0.00012 0.00029 1.97669 D1 -3.13977 -0.00002 0.00024 -0.00028 -0.00003 -3.13980 D2 0.00124 -0.00003 0.00029 -0.00032 -0.00003 0.00121 D3 -2.44217 -0.00006 0.01045 -0.00260 0.00790 -2.43426 D4 -2.08438 -0.00004 0.01569 -0.00177 0.01386 -2.07052 D5 0.00331 0.00001 -0.00007 0.00001 -0.00005 0.00327 D6 -3.13886 0.00000 -0.00002 -0.00002 -0.00005 -3.13890 D7 0.70092 -0.00002 0.01015 -0.00231 0.00788 0.70880 D8 1.05871 -0.00001 0.01538 -0.00148 0.01384 1.07255 D9 -1.06980 -0.00001 -0.00953 0.00560 -0.00394 -1.07374 D10 2.07121 -0.00001 -0.00948 0.00557 -0.00394 2.06727 D11 -0.37220 -0.00004 0.00068 0.00328 0.00399 -0.36820 D12 -0.01441 -0.00002 0.00592 0.00411 0.00995 -0.00446 D13 -1.16702 -0.00001 -0.01479 0.00464 -0.01015 -1.17717 D14 1.97399 -0.00002 -0.01475 0.00460 -0.01015 1.96384 D15 -0.46942 -0.00004 -0.00458 0.00231 -0.00222 -0.47163 D16 -0.11163 -0.00003 0.00065 0.00315 0.00374 -0.10789 D17 3.07153 -0.00008 0.00128 -0.00147 -0.00019 3.07133 D18 -0.46131 -0.00001 -0.00986 -0.00401 -0.01384 -0.47514 D19 -1.33480 -0.00006 0.00743 -0.00398 0.00339 -1.33141 D20 1.41555 0.00001 -0.00371 -0.00651 -0.01025 1.40530 D21 0.93668 -0.00007 0.00469 -0.00165 0.00294 0.93962 D22 -2.59615 0.00000 -0.00645 -0.00418 -0.01070 -2.60686 D23 -2.41553 0.00000 -0.00424 -0.00542 -0.00973 -2.42526 D24 -0.15772 -0.00002 -0.01119 -0.00585 -0.01696 -0.17469 D25 -0.71273 0.00001 -0.01014 -0.00826 -0.01841 -0.73114 D26 1.54508 -0.00001 -0.01709 -0.00869 -0.02565 1.51943 D27 1.30418 -0.00002 0.00272 -0.00732 -0.00466 1.29952 D28 -2.72120 -0.00004 -0.00423 -0.00776 -0.01189 -2.73309 D29 0.65659 0.00004 -0.00229 0.00794 0.00576 0.66234 D30 -1.43616 0.00002 -0.00437 0.00165 -0.00269 -1.43885 D31 1.71687 0.00002 -0.00379 0.00160 -0.00222 1.71465 D32 -2.02485 0.00002 0.01364 0.00097 0.01457 -2.01028 D33 1.13087 0.00003 0.01397 0.00100 0.01491 1.14578 D34 3.12950 0.00000 -0.00020 -0.00014 -0.00027 3.12923 D35 0.00203 0.00001 0.00012 -0.00011 0.00007 0.00210 D36 0.00047 -0.00001 0.00043 -0.00019 0.00024 0.00072 D37 -3.12699 0.00001 0.00076 -0.00016 0.00058 -3.12641 D38 2.37701 -0.00002 -0.00406 0.00179 -0.00226 2.37475 D39 -0.77771 0.00000 -0.00419 0.00194 -0.00220 -0.77991 D40 -0.75135 -0.00001 -0.00376 0.00182 -0.00194 -0.75329 D41 2.37711 0.00001 -0.00389 0.00197 -0.00189 2.37523 D42 -0.43335 0.00002 -0.01172 -0.00339 -0.01503 -0.44839 D43 0.00260 -0.00003 0.00009 -0.00014 -0.00014 0.00246 D44 -3.12894 -0.00004 0.00051 -0.00039 0.00007 -3.12887 D45 2.69421 0.00003 -0.01185 -0.00323 -0.01497 2.67924 D46 3.13017 -0.00001 -0.00004 0.00003 -0.00008 3.13009 D47 -0.00137 -0.00002 0.00038 -0.00022 0.00013 -0.00124 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.045971 0.001800 NO RMS Displacement 0.011189 0.001200 NO Predicted change in Energy=-1.660538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738916 0.661985 -0.505640 2 1 0 -3.545267 1.256124 -0.097588 3 1 0 -2.292669 1.102527 -1.387457 4 6 0 -2.337583 -0.489684 0.018540 5 1 0 -1.528469 -1.082135 -0.391270 6 1 0 -2.784202 -0.932406 0.898424 7 6 0 1.138709 -1.624352 0.379990 8 1 0 0.602429 -1.389719 1.288963 9 1 0 1.091540 -2.669713 0.112981 10 6 0 1.804968 -0.715937 -0.333865 11 1 0 2.346939 -0.989862 -1.243632 12 6 0 1.896860 0.708120 0.022112 13 1 0 2.898167 1.135519 -0.081901 14 6 0 0.862512 1.446236 0.425669 15 1 0 -0.144152 1.059018 0.529960 16 1 0 0.943939 2.494409 0.672781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081531 0.000000 3 H 1.082041 1.804537 0.000000 4 C 1.327470 2.125989 2.124614 0.000000 5 H 2.126080 3.101802 2.519750 1.083332 0.000000 6 H 2.124978 2.522087 3.099647 1.081511 1.806266 7 C 4.587772 5.519497 4.725897 3.674605 2.828901 8 H 4.312154 5.111398 4.664345 3.326816 2.731028 9 H 5.114225 6.079186 5.285261 4.064521 3.104693 10 C 4.751322 5.707001 4.605161 4.163666 3.353983 11 H 5.398069 6.409052 5.091634 4.877294 3.969108 12 C 4.665948 5.470958 4.437860 4.400597 3.887001 13 H 5.672785 6.444582 5.352602 5.483106 4.960726 14 C 3.801666 4.442798 3.655233 3.762200 3.574470 15 H 2.821861 3.464137 2.880019 2.733343 2.711002 16 H 4.279003 4.720147 4.081366 4.483439 4.476234 6 7 8 9 10 6 H 0.000000 7 C 4.017063 0.000000 8 H 3.439612 1.081147 0.000000 9 H 4.319321 1.079953 1.805699 0.000000 10 C 4.756667 1.333682 2.129237 2.127414 0.000000 11 H 5.560603 2.120977 3.101167 2.497663 1.093821 12 C 5.037022 2.478567 2.771531 3.473694 1.470748 13 H 6.125902 3.305438 3.677840 4.216832 2.164823 14 C 4.379493 3.083323 2.975829 4.134158 2.477923 15 H 3.327371 2.978036 2.670165 3.950220 2.774118 16 H 5.068827 4.133745 3.947500 5.196471 3.472899 11 12 13 14 15 11 H 0.000000 12 C 2.165138 0.000000 13 H 2.484093 1.093666 0.000000 14 C 3.305247 1.333248 2.120864 0.000000 15 H 3.680907 2.132316 3.104181 1.083599 0.000000 16 H 4.216775 2.126560 2.497026 1.079982 1.806845 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 -2.842558 0.407607 -0.347867 2 1 0 -3.675860 0.920326 0.113041 3 1 0 -2.490063 0.895638 -1.246970 4 6 0 -2.307056 -0.706219 0.136701 5 1 0 -1.471264 -1.216984 -0.326092 6 1 0 -2.659830 -1.196437 1.033866 7 6 0 1.274304 -1.514937 0.286905 8 1 0 0.771339 -1.339397 1.227698 9 1 0 1.308979 -2.557734 0.008213 10 6 0 1.811764 -0.542062 -0.450224 11 1 0 2.323978 -0.756184 -1.392685 12 6 0 1.791556 0.881148 -0.079866 13 1 0 2.741412 1.400961 -0.233724 14 6 0 0.718020 1.515990 0.391350 15 1 0 -0.240867 1.035680 0.546354 16 1 0 0.716003 2.564959 0.648300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4641955 1.5624468 1.2367171 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 130.2902435806 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 -0.000655 -0.000559 Ang= 0.10 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) = 0.706565633979E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 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 0.000065110 -0.000038702 -0.000025991 2 1 -0.000038744 -0.000069359 -0.000018392 3 1 0.000018464 0.000042935 0.000003535 4 6 -0.000082258 0.000040327 0.000037141 5 1 -0.000005831 0.000040650 0.000031853 6 1 0.000049683 -0.000062708 -0.000015045 7 6 0.000165209 0.000096803 -0.000148267 8 1 -0.000086406 0.000004289 0.000091289 9 1 -0.000019420 0.000033158 -0.000014623 10 6 -0.000108482 -0.000214866 0.000030122 11 1 -0.000020738 -0.000001741 0.000013422 12 6 -0.000034514 -0.000017425 0.000024990 13 1 -0.000012244 -0.000019092 0.000013189 14 6 -0.000171473 0.000047166 -0.000062090 15 1 0.000320344 0.000110065 -0.000012253 16 1 -0.000038703 0.000008501 0.000051120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320344 RMS 0.000082580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217641 RMS 0.000042576 Search for a local minimum. Step number 57 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 54 55 56 57 DE= -2.45D-06 DEPred=-1.66D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-02 DXNew= 1.0800D+00 2.3177D-01 Trust test= 1.47D+00 RLast= 7.73D-02 DXMaxT set to 6.42D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 ITU= 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00026 0.00027 0.00116 0.00274 Eigenvalues --- 0.00572 0.01066 0.01173 0.01295 0.01494 Eigenvalues --- 0.01581 0.01852 0.01974 0.02070 0.02323 Eigenvalues --- 0.02695 0.03417 0.03551 0.04049 0.04739 Eigenvalues --- 0.05234 0.05344 0.06414 0.07766 0.08190 Eigenvalues --- 0.10489 0.10739 0.11208 0.21378 0.23003 Eigenvalues --- 0.26029 0.26795 0.27029 0.27351 0.27486 Eigenvalues --- 0.27669 0.28115 0.32099 0.41970 0.68822 Eigenvalues --- 0.74787 0.84420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-4.71501049D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57970 -0.25882 -0.46336 0.04047 0.10202 Iteration 1 RMS(Cart)= 0.01068855 RMS(Int)= 0.00007478 Iteration 2 RMS(Cart)= 0.00007739 RMS(Int)= 0.00004781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04380 -0.00002 0.00004 0.00000 0.00004 2.04384 R2 2.04476 0.00002 -0.00006 -0.00001 -0.00006 2.04470 R3 2.50855 -0.00004 -0.00014 0.00000 -0.00013 2.50842 R4 7.18411 -0.00005 -0.00289 0.00281 -0.00003 7.18408 R5 5.33254 0.00013 0.00478 0.00551 0.01021 5.34276 R6 2.04720 -0.00004 -0.00005 0.00002 -0.00003 2.04717 R7 2.04376 0.00001 -0.00002 0.00009 0.00003 2.04379 R8 6.94400 -0.00004 -0.01454 0.00033 -0.01430 6.92969 R9 6.28677 0.00000 0.01759 0.00943 0.02706 6.31383 R10 6.49992 -0.00004 -0.00006 0.00781 0.00784 6.50776 R11 2.04307 0.00010 -0.00055 0.00002 -0.00045 2.04262 R12 2.04082 -0.00003 0.00006 -0.00001 0.00005 2.04087 R13 2.52029 -0.00018 -0.00014 0.00002 -0.00009 2.52021 R14 2.06702 -0.00002 0.00006 -0.00003 0.00003 2.06705 R15 2.77931 0.00009 0.00015 0.00007 0.00021 2.77953 R16 2.06673 -0.00002 0.00003 0.00000 0.00002 2.06675 R17 2.51947 0.00003 0.00033 -0.00007 0.00022 2.51969 R18 2.04771 -0.00022 0.00004 -0.00030 -0.00034 2.04737 R19 2.04087 0.00002 0.00000 0.00000 -0.00001 2.04087 A1 1.97283 0.00000 0.00053 -0.00030 0.00023 1.97307 A2 2.15678 -0.00003 -0.00035 -0.00019 -0.00052 2.15626 A3 2.09502 0.00001 -0.00173 0.00498 0.00319 2.09821 A4 2.05987 0.00000 -0.00528 0.00398 -0.00129 2.05857 A5 2.15357 0.00003 -0.00017 0.00048 0.00029 2.15386 A6 1.29217 -0.00001 0.00660 -0.00247 0.00411 1.29628 A7 1.43294 -0.00004 0.00922 -0.00166 0.00757 1.44051 A8 1.36518 0.00004 -0.00456 -0.00142 -0.00595 1.35924 A9 1.26522 0.00006 -0.00439 -0.00140 -0.00582 1.25939 A10 2.15422 -0.00002 0.00122 0.00006 0.00132 2.15554 A11 2.15502 0.00004 -0.00087 0.00029 -0.00055 2.15446 A12 2.20526 -0.00002 0.00726 0.00284 0.01013 2.21539 A13 2.28191 -0.00001 0.00561 0.00133 0.00695 2.28886 A14 1.97395 -0.00002 -0.00035 -0.00035 -0.00077 1.97319 A15 0.57677 -0.00002 0.00297 -0.00232 0.00067 0.57744 A16 0.84527 0.00000 0.00544 -0.00103 0.00435 0.84961 A17 1.75610 -0.00001 -0.00759 -0.00155 -0.00918 1.74692 A18 1.80622 -0.00001 -0.00237 -0.00092 -0.00333 1.80289 A19 1.78199 -0.00002 -0.01044 -0.00289 -0.01338 1.76861 A20 1.97825 -0.00001 0.00032 -0.00012 0.00017 1.97843 A21 2.15315 0.00003 -0.00056 0.00000 -0.00039 2.15275 A22 2.15172 -0.00001 0.00023 0.00012 0.00021 2.15194 A23 2.00621 -0.00004 -0.01750 -0.00635 -0.02376 1.98245 A24 2.12015 -0.00002 0.00011 -0.00004 0.00008 2.12023 A25 2.16660 0.00003 -0.00013 0.00014 -0.00001 2.16659 A26 1.99636 0.00000 0.00001 -0.00010 -0.00008 1.99628 A27 1.99607 -0.00003 -0.00043 0.00000 -0.00042 1.99566 A28 2.16619 0.00004 0.00047 -0.00002 0.00043 2.16662 A29 2.12085 -0.00001 -0.00004 0.00002 -0.00001 2.12084 A30 2.14908 -0.00008 -0.00775 -0.00122 -0.00892 2.14016 A31 1.90466 0.00002 0.00445 0.00013 0.00463 1.90929 A32 2.15559 -0.00004 -0.00032 -0.00003 -0.00040 2.15519 A33 2.15086 0.00007 0.00011 0.00010 0.00029 2.15115 A34 1.97669 -0.00003 0.00021 -0.00006 0.00012 1.97681 D1 -3.13980 -0.00001 -0.00005 0.00001 -0.00006 -3.13986 D2 0.00121 -0.00002 0.00009 -0.00001 0.00007 0.00128 D3 -2.43426 -0.00005 0.00520 -0.00243 0.00276 -2.43150 D4 -2.07052 -0.00003 0.00960 -0.00097 0.00861 -2.06191 D5 0.00327 0.00001 -0.00014 0.00027 0.00012 0.00339 D6 -3.13890 0.00001 0.00000 0.00024 0.00025 -3.13866 D7 0.70880 -0.00002 0.00511 -0.00218 0.00294 0.71174 D8 1.07255 0.00000 0.00951 -0.00072 0.00879 1.08134 D9 -1.07374 0.00002 -0.00513 0.00508 -0.00008 -1.07382 D10 2.06727 0.00001 -0.00499 0.00506 0.00005 2.06732 D11 -0.36820 -0.00002 0.00012 0.00264 0.00274 -0.36546 D12 -0.00446 0.00000 0.00452 0.00410 0.00859 0.00413 D13 -1.17717 0.00002 -0.00895 0.00398 -0.00499 -1.18216 D14 1.96384 0.00002 -0.00881 0.00396 -0.00486 1.95898 D15 -0.47163 -0.00001 -0.00371 0.00154 -0.00217 -0.47380 D16 -0.10789 0.00001 0.00069 0.00300 0.00368 -0.10421 D17 3.07133 -0.00004 -0.00070 -0.00179 -0.00248 3.06885 D18 -0.47514 0.00000 -0.00741 -0.00416 -0.01159 -0.48674 D19 -1.33141 -0.00005 0.00354 -0.00398 -0.00044 -1.33184 D20 1.40530 0.00000 -0.00316 -0.00635 -0.00955 1.39575 D21 0.93962 -0.00003 0.00247 -0.00137 0.00105 0.94067 D22 -2.60686 0.00002 -0.00423 -0.00374 -0.00807 -2.61492 D23 -2.42526 0.00002 -0.00218 -0.00414 -0.00633 -2.43159 D24 -0.17469 0.00000 -0.00819 -0.00583 -0.01392 -0.18860 D25 -0.73114 0.00001 -0.00865 -0.00944 -0.01819 -0.74933 D26 1.51943 -0.00002 -0.01466 -0.01114 -0.02578 1.49365 D27 1.29952 -0.00002 0.00120 -0.00632 -0.00511 1.29441 D28 -2.73309 -0.00004 -0.00481 -0.00802 -0.01270 -2.74579 D29 0.66234 0.00000 -0.00098 0.00630 0.00539 0.66774 D30 -1.43885 0.00000 -0.00426 0.00043 -0.00374 -1.44259 D31 1.71465 -0.00002 -0.00374 0.00051 -0.00317 1.71149 D32 -2.01028 0.00001 0.01209 0.00344 0.01551 -1.99477 D33 1.14578 0.00002 0.01255 0.00334 0.01590 1.16168 D34 3.12923 0.00000 -0.00018 -0.00019 -0.00032 3.12890 D35 0.00210 0.00000 0.00029 -0.00028 0.00007 0.00217 D36 0.00072 -0.00002 0.00039 -0.00010 0.00031 0.00102 D37 -3.12641 -0.00002 0.00085 -0.00019 0.00070 -3.12571 D38 2.37475 -0.00003 -0.00675 -0.00072 -0.00748 2.36727 D39 -0.77991 -0.00002 -0.00680 -0.00066 -0.00744 -0.78735 D40 -0.75329 -0.00002 -0.00632 -0.00081 -0.00712 -0.76041 D41 2.37523 -0.00001 -0.00636 -0.00075 -0.00707 2.36816 D42 -0.44839 0.00001 -0.00693 -0.00293 -0.00989 -0.45828 D43 0.00246 -0.00002 0.00031 -0.00019 0.00012 0.00259 D44 -3.12887 -0.00003 0.00019 -0.00017 -0.00005 -3.12892 D45 2.67924 0.00002 -0.00698 -0.00286 -0.00985 2.66939 D46 3.13009 -0.00002 0.00026 -0.00013 0.00017 3.13025 D47 -0.00124 -0.00002 0.00013 -0.00010 -0.00001 -0.00125 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.049565 0.001800 NO RMS Displacement 0.010721 0.001200 NO Predicted change in Energy=-1.823699D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736580 0.662409 -0.510023 2 1 0 -3.547188 1.248916 -0.099319 3 1 0 -2.293808 1.109556 -1.390224 4 6 0 -2.327112 -0.488295 0.009794 5 1 0 -1.514068 -1.074453 -0.401238 6 1 0 -2.770988 -0.937048 0.888026 7 6 0 1.138413 -1.625631 0.388936 8 1 0 0.617036 -1.390796 1.306204 9 1 0 1.087258 -2.671106 0.122997 10 6 0 1.793145 -0.717137 -0.335321 11 1 0 2.320710 -0.990879 -1.253590 12 6 0 1.890878 0.706938 0.019494 13 1 0 2.892197 1.132022 -0.093635 14 6 0 0.861803 1.447605 0.432134 15 1 0 -0.144439 1.062364 0.545570 16 1 0 0.947548 2.495662 0.678261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081551 0.000000 3 H 1.082007 1.804666 0.000000 4 C 1.327401 2.125651 2.124685 0.000000 5 H 2.126749 3.102060 2.521107 1.083315 0.000000 6 H 2.124615 2.521066 3.099469 1.081525 1.805805 7 C 4.588990 5.518720 4.735694 3.667036 2.822025 8 H 4.331405 5.126825 4.689935 3.341137 2.749006 9 H 5.112218 6.074050 5.292905 4.054061 3.096937 10 C 4.738362 5.695631 4.599218 4.141013 3.327112 11 H 5.372377 6.386019 5.071909 4.842621 3.929250 12 C 4.657869 5.466298 4.434073 4.384076 3.865751 13 H 5.663660 6.440448 5.345680 5.466015 4.937441 14 C 3.801650 4.445347 3.659664 3.754365 3.563712 15 H 2.827266 3.468340 2.892976 2.730506 2.708933 16 H 4.283180 4.728811 4.087335 4.480429 4.468847 6 7 8 9 10 6 H 0.000000 7 C 4.000832 0.000000 8 H 3.443758 1.080908 0.000000 9 H 4.298639 1.079980 1.805625 0.000000 10 C 4.730354 1.333635 2.128767 2.127516 0.000000 11 H 5.524021 2.120997 3.100803 2.497911 1.093836 12 C 5.018968 2.478623 2.771062 3.473860 1.470862 13 H 6.108713 3.303526 3.674304 4.215272 2.164652 14 C 4.369391 3.085962 2.980005 4.136445 2.478405 15 H 3.318687 2.982543 2.678880 3.954041 2.774315 16 H 5.065078 4.135843 3.950710 5.198397 3.473394 11 12 13 14 15 11 H 0.000000 12 C 2.165198 0.000000 13 H 2.485720 1.093679 0.000000 14 C 3.303979 1.333363 2.120973 0.000000 15 H 3.678280 2.132041 3.103964 1.083421 0.000000 16 H 4.215874 2.126824 2.497399 1.079979 1.806761 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 -2.841339 0.404226 -0.345094 2 1 0 -3.677610 0.907616 0.120741 3 1 0 -2.495782 0.899139 -1.243088 4 6 0 -2.295249 -0.707102 0.133162 5 1 0 -1.456608 -1.209911 -0.333139 6 1 0 -2.641869 -1.203701 1.029231 7 6 0 1.278276 -1.514351 0.292603 8 1 0 0.792675 -1.338154 1.242080 9 1 0 1.309922 -2.557557 0.014973 10 6 0 1.800375 -0.541494 -0.455424 11 1 0 2.295725 -0.755826 -1.406828 12 6 0 1.784706 0.882214 -0.086310 13 1 0 2.733090 1.401238 -0.251583 14 6 0 0.716942 1.518350 0.396460 15 1 0 -0.240062 1.038519 0.562906 16 1 0 0.718249 2.567580 0.652331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4532379 1.5694169 1.2415608 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 130.3392259053 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000728 -0.000644 Ang= -0.11 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) = 0.706539691004E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0034 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 0.000059899 -0.000004885 -0.000072333 2 1 -0.000031930 -0.000041236 -0.000042054 3 1 0.000029898 0.000044537 0.000010437 4 6 -0.000113231 -0.000080917 0.000131858 5 1 0.000010822 0.000112189 -0.000022665 6 1 0.000047737 -0.000077492 0.000015809 7 6 0.000230214 0.000089121 -0.000193497 8 1 -0.000178862 0.000006984 0.000193796 9 1 -0.000028796 0.000054233 -0.000023832 10 6 -0.000099212 -0.000147404 0.000009635 11 1 -0.000024706 0.000014775 0.000012502 12 6 -0.000125581 0.000074235 0.000062648 13 1 -0.000014269 -0.000010707 0.000010109 14 6 0.000030173 -0.000119083 -0.000117660 15 1 0.000225973 0.000092272 -0.000009887 16 1 -0.000018129 -0.000006622 0.000035135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230214 RMS 0.000090788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210217 RMS 0.000045312 Search for a local minimum. Step number 58 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 DE= -2.59D-06 DEPred=-1.82D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 1.0800D+00 2.1958D-01 Trust test= 1.42D+00 RLast= 7.32D-02 DXMaxT set to 6.42D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 ITU= -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 ITU= 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00026 0.00034 0.00116 0.00169 Eigenvalues --- 0.00546 0.01030 0.01174 0.01317 0.01486 Eigenvalues --- 0.01567 0.01853 0.01933 0.02065 0.02348 Eigenvalues --- 0.02701 0.03428 0.03607 0.04045 0.04694 Eigenvalues --- 0.05289 0.05404 0.06491 0.07909 0.08262 Eigenvalues --- 0.10504 0.10755 0.11370 0.21238 0.23073 Eigenvalues --- 0.26025 0.26727 0.27106 0.27301 0.27482 Eigenvalues --- 0.27700 0.28022 0.31742 0.42400 0.68307 Eigenvalues --- 0.77937 0.89653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-5.14824693D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72697 0.14441 -1.02955 0.01570 0.14247 Iteration 1 RMS(Cart)= 0.01681029 RMS(Int)= 0.00017401 Iteration 2 RMS(Cart)= 0.00019488 RMS(Int)= 0.00008670 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04384 -0.00001 0.00007 -0.00003 0.00004 2.04387 R2 2.04470 0.00002 -0.00008 0.00001 -0.00007 2.04462 R3 2.50842 0.00002 -0.00028 0.00010 -0.00020 2.50822 R4 7.18408 -0.00001 -0.00037 0.00143 0.00099 7.18507 R5 5.34276 0.00010 0.01252 0.00526 0.01787 5.36063 R6 2.04717 -0.00004 -0.00006 0.00003 -0.00003 2.04714 R7 2.04379 0.00005 0.00013 -0.00003 0.00004 2.04382 R8 6.92969 -0.00003 -0.01717 -0.00364 -0.02104 6.90866 R9 6.31383 -0.00001 0.03172 0.00703 0.03870 6.35253 R10 6.50776 -0.00006 0.00953 0.00823 0.01798 6.52574 R11 2.04262 0.00021 -0.00052 0.00002 -0.00030 2.04232 R12 2.04087 -0.00005 0.00007 -0.00002 0.00005 2.04092 R13 2.52021 -0.00016 -0.00016 -0.00007 -0.00022 2.51998 R14 2.06705 -0.00003 0.00006 -0.00003 0.00003 2.06708 R15 2.77953 0.00000 0.00024 -0.00005 0.00018 2.77970 R16 2.06675 -0.00002 0.00004 -0.00001 0.00003 2.06678 R17 2.51969 -0.00017 0.00047 -0.00005 0.00043 2.52012 R18 2.04737 -0.00014 -0.00018 -0.00008 -0.00017 2.04720 R19 2.04087 0.00000 -0.00001 0.00001 0.00000 2.04087 A1 1.97307 -0.00001 0.00057 0.00020 0.00071 1.97378 A2 2.15626 -0.00003 -0.00074 -0.00004 -0.00066 2.15560 A3 2.09821 0.00002 0.00374 0.00665 0.01039 2.10860 A4 2.05857 0.00001 -0.00177 0.00500 0.00322 2.06180 A5 2.15386 0.00003 0.00017 -0.00016 -0.00006 2.15380 A6 1.29628 -0.00003 0.00436 -0.00590 -0.00148 1.29480 A7 1.44051 -0.00004 0.00864 -0.00462 0.00398 1.44449 A8 1.35924 0.00004 -0.00660 -0.00012 -0.00680 1.35244 A9 1.25939 0.00006 -0.00643 0.00009 -0.00635 1.25304 A10 2.15554 -0.00008 0.00168 -0.00023 0.00155 2.15708 A11 2.15446 0.00008 -0.00074 0.00001 -0.00062 2.15384 A12 2.21539 -0.00007 0.01170 0.00247 0.01419 2.22958 A13 2.28886 -0.00004 0.00748 -0.00039 0.00696 2.29582 A14 1.97319 0.00000 -0.00093 0.00022 -0.00093 1.97226 A15 0.57744 0.00000 0.00115 -0.00230 -0.00093 0.57651 A16 0.84961 0.00003 0.00553 -0.00041 0.00500 0.85461 A17 1.74692 0.00000 -0.01076 -0.00083 -0.01173 1.73519 A18 1.80289 -0.00002 -0.00402 -0.00188 -0.00592 1.79697 A19 1.76861 -0.00001 -0.01580 -0.00274 -0.01869 1.74993 A20 1.97843 -0.00003 0.00052 -0.00017 0.00044 1.97886 A21 2.15275 0.00005 -0.00088 -0.00003 -0.00078 2.15197 A22 2.15194 -0.00002 0.00035 0.00020 0.00034 2.15227 A23 1.98245 -0.00004 -0.02828 -0.00810 -0.03629 1.94615 A24 2.12023 -0.00001 0.00008 0.00004 0.00016 2.12040 A25 2.16659 0.00002 -0.00006 -0.00003 -0.00017 2.16642 A26 1.99628 -0.00002 -0.00002 -0.00002 0.00000 1.99628 A27 1.99566 -0.00001 -0.00055 -0.00002 -0.00050 1.99515 A28 2.16662 0.00002 0.00060 0.00007 0.00055 2.16717 A29 2.12084 -0.00001 -0.00005 -0.00005 -0.00005 2.12079 A30 2.14016 -0.00003 -0.01098 -0.00224 -0.01325 2.12691 A31 1.90929 0.00001 0.00567 0.00059 0.00628 1.91556 A32 2.15519 0.00001 -0.00047 0.00003 -0.00044 2.15475 A33 2.15115 0.00002 0.00020 0.00009 0.00032 2.15147 A34 1.97681 -0.00003 0.00027 -0.00013 0.00012 1.97692 D1 -3.13986 -0.00001 -0.00024 -0.00020 -0.00044 -3.14030 D2 0.00128 -0.00002 -0.00008 -0.00004 -0.00013 0.00115 D3 -2.43150 -0.00004 0.00358 -0.00284 0.00084 -2.43066 D4 -2.06191 -0.00002 0.01046 -0.00101 0.00934 -2.05257 D5 0.00339 0.00001 0.00001 -0.00017 -0.00016 0.00322 D6 -3.13866 0.00000 0.00016 -0.00002 0.00014 -3.13852 D7 0.71174 -0.00003 0.00382 -0.00281 0.00111 0.71285 D8 1.08134 0.00000 0.01071 -0.00099 0.00961 1.09095 D9 -1.07382 0.00004 -0.00003 0.00774 0.00769 -1.06613 D10 2.06732 0.00003 0.00012 0.00790 0.00800 2.07532 D11 -0.36546 0.00000 0.00378 0.00510 0.00897 -0.35649 D12 0.00413 0.00002 0.01067 0.00693 0.01747 0.02160 D13 -1.18216 0.00004 -0.00609 0.00587 -0.00021 -1.18238 D14 1.95898 0.00003 -0.00594 0.00603 0.00010 1.95907 D15 -0.47380 0.00000 -0.00228 0.00323 0.00106 -0.47274 D16 -0.10421 0.00002 0.00461 0.00506 0.00957 -0.09465 D17 3.06885 0.00000 -0.00301 -0.00251 -0.00560 3.06325 D18 -0.48674 0.00002 -0.01416 -0.00606 -0.02029 -0.50702 D19 -1.33184 -0.00002 -0.00059 -0.00607 -0.00666 -1.33851 D20 1.39575 -0.00001 -0.01173 -0.00963 -0.02135 1.37440 D21 0.94067 0.00001 0.00099 -0.00313 -0.00217 0.93849 D22 -2.61492 0.00002 -0.01016 -0.00668 -0.01686 -2.63179 D23 -2.43159 0.00005 -0.00862 -0.00847 -0.01719 -2.44878 D24 -0.18860 0.00001 -0.01747 -0.01035 -0.02770 -0.21630 D25 -0.74933 -0.00001 -0.02152 -0.01386 -0.03557 -0.78491 D26 1.49365 -0.00005 -0.03036 -0.01574 -0.04608 1.44757 D27 1.29441 0.00000 -0.00678 -0.01073 -0.01751 1.27690 D28 -2.74579 -0.00004 -0.01563 -0.01261 -0.02802 -2.77381 D29 0.66774 -0.00003 0.00755 0.01092 0.01849 0.68622 D30 -1.44259 0.00000 -0.00383 0.00241 -0.00140 -1.44399 D31 1.71149 -0.00002 -0.00318 0.00236 -0.00088 1.71061 D32 -1.99477 0.00002 0.01832 0.00453 0.02277 -1.97200 D33 1.16168 0.00002 0.01888 0.00451 0.02329 1.18497 D34 3.12890 0.00000 -0.00037 0.00001 -0.00029 3.12861 D35 0.00217 0.00000 0.00019 -0.00001 0.00023 0.00240 D36 0.00102 -0.00003 0.00034 -0.00004 0.00028 0.00131 D37 -3.12571 -0.00002 0.00090 -0.00006 0.00080 -3.12490 D38 2.36727 -0.00002 -0.00832 0.00040 -0.00791 2.35936 D39 -0.78735 -0.00003 -0.00822 0.00040 -0.00779 -0.79515 D40 -0.76041 -0.00002 -0.00779 0.00038 -0.00743 -0.76783 D41 2.36816 -0.00002 -0.00769 0.00039 -0.00731 2.36085 D42 -0.45828 0.00000 -0.01216 -0.00395 -0.01609 -0.47436 D43 0.00259 -0.00001 0.00013 0.00000 0.00009 0.00267 D44 -3.12892 -0.00001 -0.00017 0.00009 -0.00012 -3.12903 D45 2.66939 0.00000 -0.01205 -0.00395 -0.01596 2.65343 D46 3.13025 -0.00001 0.00024 0.00000 0.00021 3.13047 D47 -0.00125 -0.00001 -0.00006 0.00009 0.00001 -0.00124 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.071420 0.001800 NO RMS Displacement 0.016889 0.001200 NO Predicted change in Energy=-2.695186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.733408 0.663629 -0.513903 2 1 0 -3.553818 1.234665 -0.100815 3 1 0 -2.291224 1.126328 -1.386278 4 6 0 -2.312651 -0.487782 -0.005051 5 1 0 -1.490379 -1.060257 -0.416968 6 1 0 -2.756408 -0.951708 0.865344 7 6 0 1.137330 -1.626330 0.403563 8 1 0 0.637188 -1.388856 1.331724 9 1 0 1.079834 -2.672403 0.141181 10 6 0 1.776045 -0.719541 -0.336740 11 1 0 2.282916 -0.995036 -1.266092 12 6 0 1.882678 0.705068 0.013733 13 1 0 2.883452 1.126893 -0.115422 14 6 0 0.862075 1.449843 0.440514 15 1 0 -0.143229 1.067485 0.570010 16 1 0 0.954405 2.498131 0.683266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081571 0.000000 3 H 1.081968 1.805075 0.000000 4 C 1.327295 2.125202 2.124523 0.000000 5 H 2.127511 3.102322 2.522315 1.083299 0.000000 6 H 2.124186 2.519832 3.099102 1.081544 1.805253 7 C 4.590018 5.517840 4.747172 3.655904 2.810438 8 H 4.356598 5.147772 4.721152 3.361615 2.773525 9 H 5.108723 6.065844 5.303538 4.037686 3.084888 10 C 4.720139 5.681727 4.588185 4.108670 3.285126 11 H 5.336709 6.355855 5.043549 4.792366 3.868206 12 C 4.646328 5.463431 4.422550 4.361655 3.831369 13 H 5.650002 6.438189 5.328447 5.442320 4.899485 14 C 3.802176 4.454150 3.658569 3.745905 3.545408 15 H 2.836722 3.479952 2.905926 2.730557 2.704852 16 H 4.289356 4.747125 4.086436 4.479186 4.455290 6 7 8 9 10 6 H 0.000000 7 C 3.978637 0.000000 8 H 3.453274 1.080749 0.000000 9 H 4.266374 1.080008 1.805774 0.000000 10 C 4.694895 1.333518 2.128086 2.127625 0.000000 11 H 5.471717 2.121001 3.100349 2.498276 1.093851 12 C 4.999127 2.478493 2.769993 3.473918 1.470956 13 H 6.090198 3.301291 3.670003 4.213494 2.164405 14 C 4.363639 3.088684 2.983796 4.138832 2.479051 15 H 3.315579 2.987336 2.687539 3.958097 2.774756 16 H 5.069978 4.137979 3.953453 5.200385 3.474035 11 12 13 14 15 11 H 0.000000 12 C 2.165293 0.000000 13 H 2.487422 1.093694 0.000000 14 C 3.302836 1.333590 2.121162 0.000000 15 H 3.675791 2.131922 3.103892 1.083330 0.000000 16 H 4.215110 2.127214 2.497883 1.079982 1.806758 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 -2.839459 0.401555 -0.338784 2 1 0 -3.683071 0.886770 0.133108 3 1 0 -2.499383 0.913192 -1.229420 4 6 0 -2.279294 -0.708796 0.124949 5 1 0 -1.433620 -1.195275 -0.345911 6 1 0 -2.620939 -1.221787 1.013687 7 6 0 1.282623 -1.513230 0.301773 8 1 0 0.821515 -1.334121 1.262668 9 1 0 1.309031 -2.557374 0.027031 10 6 0 1.783779 -0.541924 -0.462215 11 1 0 2.255132 -0.758214 -1.425312 12 6 0 1.775526 0.882858 -0.096645 13 1 0 2.721236 1.400467 -0.280710 14 6 0 0.717283 1.521553 0.404006 15 1 0 -0.236681 1.042785 0.589313 16 1 0 0.724030 2.571452 0.657043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4385664 1.5793596 1.2482297 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 130.4106658948 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000211 -0.001008 -0.000673 Ang= -0.14 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) = 0.706500991657E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0034 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 0.000063054 0.000040710 -0.000139438 2 1 -0.000011464 0.000007404 -0.000080864 3 1 0.000017238 0.000076521 0.000014374 4 6 -0.000152894 -0.000271731 0.000266586 5 1 0.000040143 0.000197878 -0.000078704 6 1 0.000045500 -0.000095740 0.000049982 7 6 0.000235406 0.000040710 -0.000167968 8 1 -0.000262375 -0.000029752 0.000282290 9 1 -0.000042459 0.000079822 -0.000022421 10 6 -0.000051699 -0.000026452 -0.000064222 11 1 -0.000027462 0.000035881 0.000010159 12 6 -0.000314707 0.000278043 0.000144667 13 1 -0.000020713 0.000005519 0.000007700 14 6 0.000294844 -0.000394112 -0.000217038 15 1 0.000181169 0.000089572 -0.000018869 16 1 0.000006419 -0.000034274 0.000013765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394112 RMS 0.000147897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510821 RMS 0.000077968 Search for a local minimum. Step number 59 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 DE= -3.87D-06 DEPred=-2.70D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.0800D+00 3.6562D-01 Trust test= 1.44D+00 RLast= 1.22D-01 DXMaxT set to 6.42D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 ITU= 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 ITU= -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00024 0.00034 0.00099 0.00127 Eigenvalues --- 0.00541 0.00998 0.01174 0.01329 0.01467 Eigenvalues --- 0.01569 0.01852 0.01925 0.02066 0.02355 Eigenvalues --- 0.02699 0.03446 0.03646 0.04045 0.04603 Eigenvalues --- 0.05281 0.05441 0.06404 0.07970 0.08733 Eigenvalues --- 0.10521 0.10771 0.11559 0.21320 0.23205 Eigenvalues --- 0.26018 0.26665 0.27122 0.27251 0.27484 Eigenvalues --- 0.27811 0.28029 0.30610 0.42593 0.68546 Eigenvalues --- 0.79789 1.02040 Eigenvalue 1 is 8.67D-05 Eigenvector: D26 D25 R9 A23 D24 1 -0.39646 -0.32618 0.28547 -0.24826 -0.23702 D28 D20 D18 D42 D45 1 -0.22658 -0.19883 -0.19210 -0.18422 -0.18398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-9.67228696D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.67830 -1.55263 -0.83075 0.70316 0.00193 Iteration 1 RMS(Cart)= 0.02960560 RMS(Int)= 0.00057957 Iteration 2 RMS(Cart)= 0.00062962 RMS(Int)= 0.00023047 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00023047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04387 -0.00002 0.00003 0.00001 0.00004 2.04391 R2 2.04462 0.00003 -0.00009 0.00000 -0.00010 2.04453 R3 2.50822 0.00015 -0.00020 -0.00003 -0.00031 2.50792 R4 7.18507 0.00002 0.00465 0.00197 0.00644 7.19151 R5 5.36063 0.00009 0.02480 0.00904 0.03413 5.39476 R6 2.04714 -0.00004 -0.00002 0.00007 0.00005 2.04719 R7 2.04382 0.00010 -0.00001 0.00024 0.00017 2.04399 R8 6.90866 -0.00003 -0.02449 -0.00412 -0.02909 6.87957 R9 6.35253 -0.00002 0.05379 0.01424 0.06776 6.42029 R10 6.52574 -0.00009 0.03224 0.01382 0.04655 6.57229 R11 2.04232 0.00029 -0.00024 0.00000 0.00024 2.04256 R12 2.04092 -0.00007 0.00006 0.00000 0.00006 2.04098 R13 2.51998 -0.00003 -0.00030 0.00009 -0.00024 2.51975 R14 2.06708 -0.00003 0.00001 0.00001 0.00002 2.06710 R15 2.77970 -0.00007 0.00026 0.00004 0.00030 2.78000 R16 2.06678 -0.00002 0.00003 0.00001 0.00003 2.06682 R17 2.52012 -0.00051 0.00043 -0.00006 0.00046 2.52058 R18 2.04720 -0.00009 -0.00049 0.00000 -0.00021 2.04698 R19 2.04087 -0.00003 0.00001 0.00000 0.00002 2.04089 A1 1.97378 -0.00004 0.00096 -0.00020 0.00089 1.97467 A2 2.15560 -0.00003 -0.00091 -0.00010 -0.00084 2.15477 A3 2.10860 0.00002 0.01833 0.01114 0.02956 2.13816 A4 2.06180 0.00002 0.00930 0.00841 0.01774 2.07953 A5 2.15380 0.00006 -0.00006 0.00030 -0.00005 2.15375 A6 1.29480 -0.00004 -0.00619 -0.00791 -0.01378 1.28102 A7 1.44449 -0.00005 -0.00015 -0.00573 -0.00595 1.43855 A8 1.35244 0.00005 -0.00881 -0.00171 -0.01080 1.34164 A9 1.25304 0.00006 -0.00747 -0.00155 -0.00903 1.24401 A10 2.15708 -0.00016 0.00205 -0.00046 0.00193 2.15901 A11 2.15384 0.00014 -0.00069 0.00019 -0.00027 2.15357 A12 2.22958 -0.00013 0.01868 0.00527 0.02388 2.25346 A13 2.29582 -0.00007 0.00899 0.00101 0.00957 2.30538 A14 1.97226 0.00003 -0.00137 0.00028 -0.00165 1.97060 A15 0.57651 0.00003 -0.00496 -0.00414 -0.00840 0.56811 A16 0.85461 0.00008 0.00269 -0.00134 0.00105 0.85566 A17 1.73519 0.00000 -0.01335 -0.00252 -0.01630 1.71889 A18 1.79697 -0.00003 -0.00806 -0.00209 -0.01019 1.78678 A19 1.74993 -0.00001 -0.02439 -0.00580 -0.03050 1.71943 A20 1.97886 -0.00006 0.00043 -0.00029 0.00047 1.97933 A21 2.15197 0.00009 -0.00082 0.00016 -0.00060 2.15137 A22 2.15227 -0.00003 0.00038 0.00013 0.00013 2.15240 A23 1.94615 -0.00005 -0.04826 -0.01329 -0.06150 1.88465 A24 2.12040 0.00001 0.00027 -0.00007 0.00029 2.12068 A25 2.16642 0.00002 -0.00019 0.00011 -0.00025 2.16617 A26 1.99628 -0.00004 -0.00008 -0.00005 -0.00004 1.99624 A27 1.99515 0.00001 -0.00070 0.00006 -0.00051 1.99464 A28 2.16717 0.00001 0.00071 -0.00006 0.00039 2.16756 A29 2.12079 -0.00002 -0.00001 0.00000 0.00012 2.12091 A30 2.12691 0.00005 -0.01658 -0.00340 -0.02014 2.10677 A31 1.91556 0.00000 0.00826 0.00078 0.00902 1.92459 A32 2.15475 0.00007 -0.00065 0.00029 -0.00031 2.15444 A33 2.15147 -0.00005 0.00065 -0.00033 0.00027 2.15174 A34 1.97692 -0.00002 0.00001 0.00005 0.00004 1.97697 D1 -3.14030 0.00001 -0.00072 -0.00008 -0.00076 -3.14106 D2 0.00115 -0.00001 -0.00019 -0.00024 -0.00039 0.00077 D3 -2.43066 -0.00003 -0.00384 -0.00491 -0.00840 -2.43906 D4 -2.05257 -0.00001 0.00695 -0.00193 0.00467 -2.04789 D5 0.00322 0.00002 -0.00023 -0.00008 -0.00031 0.00291 D6 -3.13852 0.00000 0.00030 -0.00024 0.00007 -3.13845 D7 0.71285 -0.00002 -0.00335 -0.00491 -0.00794 0.70491 D8 1.09095 -0.00001 0.00744 -0.00193 0.00513 1.09608 D9 -1.06613 0.00007 0.01570 0.01225 0.02792 -1.03820 D10 2.07532 0.00005 0.01623 0.01209 0.02830 2.10362 D11 -0.35649 0.00003 0.01257 0.00742 0.02029 -0.33620 D12 0.02160 0.00004 0.02337 0.01040 0.03336 0.05496 D13 -1.18238 0.00008 0.00621 0.00914 0.01542 -1.16696 D14 1.95907 0.00006 0.00674 0.00899 0.01580 1.97487 D15 -0.47274 0.00004 0.00309 0.00432 0.00779 -0.46496 D16 -0.09465 0.00005 0.01388 0.00729 0.02086 -0.07379 D17 3.06325 0.00006 -0.00958 -0.00369 -0.01332 3.04994 D18 -0.50702 0.00004 -0.02572 -0.01032 -0.03602 -0.54305 D19 -1.33851 -0.00001 -0.01364 -0.00934 -0.02318 -1.36168 D20 1.37440 -0.00003 -0.02979 -0.01597 -0.04588 1.32852 D21 0.93849 0.00006 -0.00560 -0.00381 -0.00935 0.92915 D22 -2.63179 0.00004 -0.02174 -0.01044 -0.03205 -2.66384 D23 -2.44878 0.00009 -0.02277 -0.01227 -0.03528 -2.48406 D24 -0.21630 0.00004 -0.03623 -0.01549 -0.05152 -0.26781 D25 -0.78491 -0.00002 -0.04896 -0.02356 -0.07297 -0.85788 D26 1.44757 -0.00007 -0.06242 -0.02678 -0.08921 1.35836 D27 1.27690 0.00001 -0.02675 -0.01622 -0.04301 1.23389 D28 -2.77381 -0.00004 -0.04021 -0.01944 -0.05924 -2.83305 D29 0.68622 -0.00007 0.02765 0.01605 0.04351 0.72973 D30 -1.44399 -0.00001 -0.00091 0.00207 0.00102 -1.44297 D31 1.71061 -0.00005 -0.00029 0.00192 0.00128 1.71189 D32 -1.97200 0.00002 0.02985 0.00707 0.03674 -1.93527 D33 1.18497 0.00002 0.03053 0.00710 0.03733 1.22230 D34 3.12861 0.00000 -0.00034 0.00002 -0.00017 3.12844 D35 0.00240 0.00000 0.00035 0.00005 0.00042 0.00282 D36 0.00131 -0.00004 0.00034 -0.00015 0.00011 0.00142 D37 -3.12490 -0.00004 0.00103 -0.00012 0.00070 -3.12420 D38 2.35936 -0.00002 -0.01262 0.00039 -0.01215 2.34721 D39 -0.79515 -0.00004 -0.01245 0.00043 -0.01196 -0.80711 D40 -0.76783 -0.00003 -0.01198 0.00042 -0.01160 -0.77943 D41 2.36085 -0.00004 -0.01181 0.00046 -0.01141 2.34944 D42 -0.47436 0.00000 -0.01760 -0.00745 -0.02488 -0.49924 D43 0.00267 0.00000 0.00026 -0.00030 -0.00014 0.00254 D44 -3.12903 0.00001 -0.00025 -0.00004 -0.00028 -3.12931 D45 2.65343 -0.00002 -0.01743 -0.00741 -0.02468 2.62874 D46 3.13047 -0.00001 0.00043 -0.00026 0.00006 3.13052 D47 -0.00124 -0.00001 -0.00008 0.00000 -0.00008 -0.00132 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.115442 0.001800 NO RMS Displacement 0.029837 0.001200 NO Predicted change in Energy=-3.615888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730880 0.666642 -0.516966 2 1 0 -3.574496 1.204198 -0.105640 3 1 0 -2.283519 1.163922 -1.367334 4 6 0 -2.290445 -0.486798 -0.030268 5 1 0 -1.445730 -1.028252 -0.438779 6 1 0 -2.739564 -0.985209 0.818144 7 6 0 1.136242 -1.627062 0.429014 8 1 0 0.670458 -1.384009 1.373611 9 1 0 1.067875 -2.674287 0.173801 10 6 0 1.749076 -0.724701 -0.337875 11 1 0 2.221827 -1.004876 -1.283675 12 6 0 1.870717 0.701261 0.002723 13 1 0 2.870084 1.117339 -0.153328 14 6 0 0.864471 1.453321 0.451039 15 1 0 -0.138946 1.076339 0.607232 16 1 0 0.967637 2.502300 0.686368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081593 0.000000 3 H 1.081917 1.805579 0.000000 4 C 1.327133 2.124603 2.124305 0.000000 5 H 2.128471 3.102653 2.523833 1.083326 0.000000 6 H 2.123961 2.518729 3.098880 1.081631 1.804360 7 C 4.594627 5.522042 4.765630 3.640512 2.788946 8 H 4.398699 5.187161 4.767674 3.397471 2.808838 9 H 5.105830 6.055769 5.323419 4.013111 3.066414 10 C 4.694457 5.667011 4.570395 4.058196 3.210781 11 H 5.283098 6.313884 5.000883 4.711691 3.763691 12 C 4.630980 5.469464 4.398726 4.327568 3.766293 13 H 5.630823 6.445342 5.294867 5.405503 4.828177 14 C 3.805582 4.480668 3.646927 3.734865 3.505283 15 H 2.854785 3.511060 2.916467 2.734730 2.689075 16 H 4.300778 4.789919 4.071728 4.479216 4.422114 6 7 8 9 10 6 H 0.000000 7 C 3.947819 0.000000 8 H 3.477907 1.080876 0.000000 9 H 4.214825 1.080040 1.806184 0.000000 10 C 4.642428 1.333393 2.127742 2.127611 0.000000 11 H 5.388268 2.121064 3.100267 2.498554 1.093860 12 C 4.976323 2.478360 2.769171 3.473924 1.471113 13 H 6.068989 3.298040 3.664238 4.210867 2.164216 14 C 4.366952 3.092427 2.989853 4.141905 2.479656 15 H 3.325309 2.994368 2.701070 3.963770 2.775176 16 H 5.091506 4.140808 3.957779 5.202867 3.474660 11 12 13 14 15 11 H 0.000000 12 C 2.165410 0.000000 13 H 2.490325 1.093712 0.000000 14 C 3.300664 1.333834 2.121468 0.000000 15 H 3.671544 2.131868 3.103932 1.083217 0.000000 16 H 4.213591 2.127596 2.498502 1.079991 1.806697 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 -2.838910 0.398265 -0.325396 2 1 0 -3.701216 0.844216 0.151468 3 1 0 -2.501733 0.947982 -1.194113 4 6 0 -2.255003 -0.711607 0.108792 5 1 0 -1.391031 -1.161361 -0.365411 6 1 0 -2.593948 -1.262599 0.975654 7 6 0 1.290514 -1.511271 0.316572 8 1 0 0.868697 -1.327367 1.294602 9 1 0 1.308163 -2.556882 0.046617 10 6 0 1.757851 -0.543096 -0.472206 11 1 0 2.190151 -0.763228 -1.452608 12 6 0 1.761688 0.883591 -0.113425 13 1 0 2.702305 1.398812 -0.327885 14 6 0 0.719359 1.526350 0.415276 15 1 0 -0.229112 1.049623 0.630892 16 1 0 0.734728 2.577409 0.663105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4182943 1.5935913 1.2575328 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 130.5164307628 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000743 -0.001626 -0.001053 Ang= -0.24 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) = 0.706422975769E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0034 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 0.000044031 0.000111151 -0.000207083 2 1 0.000016725 0.000077294 -0.000121683 3 1 -0.000001631 0.000111299 0.000020614 4 6 -0.000170054 -0.000585652 0.000443841 5 1 0.000076945 0.000314943 -0.000152526 6 1 0.000028250 -0.000068387 0.000059880 7 6 0.000189510 0.000022987 -0.000074413 8 1 -0.000263369 -0.000087515 0.000246491 9 1 -0.000058382 0.000097256 0.000003048 10 6 -0.000014885 0.000126193 -0.000107807 11 1 -0.000026730 0.000055338 0.000008673 12 6 -0.000545154 0.000470689 0.000251519 13 1 -0.000035280 0.000019656 0.000007950 14 6 0.000586683 -0.000681742 -0.000343018 15 1 0.000143543 0.000076474 -0.000024101 16 1 0.000029796 -0.000059986 -0.000011386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681742 RMS 0.000231103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908264 RMS 0.000122034 Search for a local minimum. Step number 60 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 55 56 57 58 59 60 DE= -7.80D-06 DEPred=-3.62D-06 R= 2.16D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 1.0800D+00 7.0485D-01 Trust test= 2.16D+00 RLast= 2.35D-01 DXMaxT set to 7.05D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 ITU= -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 ITU= -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00023 0.00037 0.00078 0.00122 Eigenvalues --- 0.00534 0.00976 0.01175 0.01327 0.01448 Eigenvalues --- 0.01574 0.01851 0.01931 0.02069 0.02365 Eigenvalues --- 0.02704 0.03462 0.03748 0.04036 0.04550 Eigenvalues --- 0.05297 0.05483 0.06337 0.08007 0.09137 Eigenvalues --- 0.10517 0.10761 0.11523 0.21491 0.23196 Eigenvalues --- 0.26025 0.26556 0.27087 0.27276 0.27480 Eigenvalues --- 0.27867 0.27990 0.29434 0.42784 0.68430 Eigenvalues --- 0.80183 1.16519 Eigenvalue 1 is 5.42D-05 Eigenvector: D26 D25 R9 D28 A23 1 -0.38888 -0.33119 0.27754 -0.24897 -0.23304 D24 D20 D27 D29 R10 1 -0.23013 -0.21042 -0.19128 0.19114 0.17876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-1.80028208D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.10499 -2.64264 0.16363 -0.51488 0.88889 Iteration 1 RMS(Cart)= 0.05127564 RMS(Int)= 0.00212205 Iteration 2 RMS(Cart)= 0.00208042 RMS(Int)= 0.00072954 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00072953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04391 -0.00002 0.00001 -0.00002 -0.00001 2.04390 R2 2.04453 0.00003 -0.00009 0.00001 -0.00008 2.04445 R3 2.50792 0.00031 -0.00030 0.00020 -0.00033 2.50759 R4 7.19151 0.00005 0.01676 0.00637 0.02345 7.21496 R5 5.39476 0.00009 0.05028 0.01575 0.06613 5.46090 R6 2.04719 -0.00004 0.00018 0.00005 0.00023 2.04742 R7 2.04399 0.00010 0.00023 -0.00005 0.00029 2.04427 R8 6.87957 -0.00006 -0.02873 -0.00113 -0.03059 6.84898 R9 6.42029 -0.00002 0.09342 0.01718 0.10934 6.52963 R10 6.57229 -0.00009 0.08672 0.02497 0.11279 6.68508 R11 2.04256 0.00024 0.00123 -0.00092 0.00157 2.04413 R12 2.04098 -0.00009 0.00003 0.00001 0.00004 2.04102 R13 2.51975 0.00008 -0.00024 -0.00012 -0.00050 2.51925 R14 2.06710 -0.00003 -0.00005 0.00000 -0.00005 2.06705 R15 2.78000 -0.00017 0.00036 -0.00021 0.00015 2.78016 R16 2.06682 -0.00003 0.00002 -0.00001 0.00001 2.06683 R17 2.52058 -0.00091 0.00025 -0.00004 0.00056 2.52114 R18 2.04698 -0.00005 -0.00043 -0.00017 -0.00048 2.04650 R19 2.04089 -0.00006 0.00004 0.00000 0.00004 2.04093 A1 1.97467 -0.00008 0.00106 -0.00010 0.00265 1.97732 A2 2.15477 -0.00001 -0.00089 -0.00014 -0.00138 2.15339 A3 2.13816 0.00002 0.05605 0.01429 0.07047 2.20864 A4 2.07953 0.00004 0.04118 0.01109 0.05243 2.13197 A5 2.15375 0.00009 -0.00018 0.00024 -0.00127 2.15248 A6 1.28102 -0.00004 -0.03504 -0.01295 -0.04654 1.23449 A7 1.43855 -0.00005 -0.02726 -0.01067 -0.03783 1.40071 A8 1.34164 0.00005 -0.01266 0.00026 -0.01317 1.32847 A9 1.24401 0.00005 -0.00848 0.00077 -0.00786 1.23616 A10 2.15901 -0.00026 0.00184 -0.00123 0.00196 2.16097 A11 2.15357 0.00018 0.00049 -0.00043 0.00046 2.15403 A12 2.25346 -0.00019 0.03082 0.00372 0.03380 2.28727 A13 2.30538 -0.00012 0.00934 -0.00299 0.00523 2.31061 A14 1.97060 0.00008 -0.00233 0.00166 -0.00242 1.96818 A15 0.56811 0.00008 -0.02181 -0.00388 -0.02367 0.54445 A16 0.85566 0.00012 -0.00995 -0.00133 -0.01220 0.84346 A17 1.71889 0.00001 -0.01518 -0.00044 -0.01673 1.70216 A18 1.78678 -0.00003 -0.01413 -0.00325 -0.01765 1.76913 A19 1.71943 -0.00002 -0.03828 -0.00482 -0.04325 1.67618 A20 1.97933 -0.00010 0.00028 -0.00049 0.00087 1.98020 A21 2.15137 0.00011 -0.00002 -0.00036 -0.00096 2.15042 A22 2.15240 -0.00002 -0.00026 0.00085 0.00009 2.15249 A23 1.88465 -0.00003 -0.08141 -0.01492 -0.09676 1.78789 A24 2.12068 0.00003 0.00046 0.00014 0.00061 2.12130 A25 2.16617 0.00002 -0.00031 -0.00037 -0.00072 2.16545 A26 1.99624 -0.00006 -0.00015 0.00023 0.00010 1.99634 A27 1.99464 0.00003 -0.00039 -0.00009 -0.00028 1.99437 A28 2.16756 0.00001 0.00001 0.00037 -0.00005 2.16751 A29 2.12091 -0.00004 0.00039 -0.00027 0.00032 2.12123 A30 2.10677 0.00012 -0.02341 -0.00415 -0.02770 2.07907 A31 1.92459 -0.00002 0.01029 0.00033 0.01080 1.93538 A32 2.15444 0.00012 -0.00011 -0.00011 -0.00006 2.15437 A33 2.15174 -0.00011 0.00038 -0.00009 0.00020 2.15194 A34 1.97697 0.00000 -0.00027 0.00019 -0.00014 1.97683 D1 -3.14106 0.00003 -0.00133 0.00010 -0.00117 3.14096 D2 0.00077 0.00001 -0.00074 0.00026 -0.00024 0.00053 D3 -2.43906 0.00000 -0.02618 -0.00522 -0.03016 -2.46922 D4 -2.04789 -0.00001 -0.01072 -0.00341 -0.01522 -2.06311 D5 0.00291 0.00002 -0.00056 -0.00015 -0.00075 0.00217 D6 -3.13845 -0.00001 0.00003 0.00001 0.00018 -3.13826 D7 0.70491 -0.00001 -0.02541 -0.00547 -0.02974 0.67517 D8 1.09608 -0.00002 -0.00996 -0.00366 -0.01480 1.08128 D9 -1.03820 0.00009 0.05817 0.01746 0.07534 -0.96286 D10 2.10362 0.00007 0.05876 0.01762 0.07627 2.17989 D11 -0.33620 0.00006 0.03332 0.01214 0.04635 -0.28986 D12 0.05496 0.00005 0.04877 0.01395 0.06129 0.11625 D13 -1.16696 0.00011 0.04346 0.01387 0.05741 -1.10955 D14 1.97487 0.00008 0.04404 0.01403 0.05834 2.03321 D15 -0.46496 0.00008 0.01860 0.00855 0.02841 -0.43654 D16 -0.07379 0.00006 0.03406 0.01037 0.04336 -0.03043 D17 3.04994 0.00013 -0.02392 -0.00496 -0.02810 3.02184 D18 -0.54305 0.00006 -0.04828 -0.01307 -0.06047 -0.60352 D19 -1.36168 0.00001 -0.04805 -0.01416 -0.06348 -1.42516 D20 1.32852 -0.00006 -0.07241 -0.02227 -0.09586 1.23266 D21 0.92915 0.00011 -0.02151 -0.00663 -0.02758 0.90157 D22 -2.66384 0.00004 -0.04587 -0.01474 -0.05996 -2.72379 D23 -2.48406 0.00010 -0.05401 -0.02041 -0.07486 -2.55892 D24 -0.26781 0.00007 -0.07326 -0.02251 -0.09565 -0.36347 D25 -0.85788 -0.00006 -0.11132 -0.03136 -0.14372 -1.00160 D26 1.35836 -0.00010 -0.13057 -0.03346 -0.16452 1.19384 D27 1.23389 0.00002 -0.07507 -0.02449 -0.09962 1.13427 D28 -2.83305 -0.00001 -0.09432 -0.02658 -0.12042 -2.95347 D29 0.72973 -0.00012 0.07452 0.02370 0.09694 0.82667 D30 -1.44297 -0.00003 0.00669 0.00470 0.01032 -1.43265 D31 1.71189 -0.00007 0.00632 0.00487 0.00965 1.72154 D32 -1.93527 0.00001 0.04634 0.00735 0.05351 -1.88175 D33 1.22230 0.00001 0.04685 0.00752 0.05375 1.27605 D34 3.12844 0.00000 0.00017 -0.00028 0.00008 3.12853 D35 0.00282 0.00000 0.00068 -0.00012 0.00032 0.00314 D36 0.00142 -0.00005 -0.00025 -0.00008 -0.00066 0.00076 D37 -3.12420 -0.00005 0.00027 0.00008 -0.00042 -3.12462 D38 2.34721 -0.00003 -0.01651 0.00330 -0.01288 2.33433 D39 -0.80711 -0.00005 -0.01625 0.00325 -0.01283 -0.81994 D40 -0.77943 -0.00003 -0.01603 0.00345 -0.01266 -0.79209 D41 2.34944 -0.00006 -0.01577 0.00341 -0.01262 2.33682 D42 -0.49924 -0.00001 -0.02666 -0.00899 -0.03521 -0.53445 D43 0.00254 0.00002 -0.00025 -0.00031 -0.00048 0.00206 D44 -3.12931 0.00002 -0.00057 0.00030 -0.00001 -3.12932 D45 2.62874 -0.00004 -0.02639 -0.00904 -0.03517 2.59357 D46 3.13052 -0.00001 0.00002 -0.00036 -0.00044 3.13008 D47 -0.00132 -0.00001 -0.00030 0.00025 0.00003 -0.00129 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.187229 0.001800 NO RMS Displacement 0.051813 0.001200 NO Predicted change in Energy=-2.692497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.733128 0.672638 -0.513113 2 1 0 -3.623760 1.142564 -0.118433 3 1 0 -2.265114 1.240885 -1.305901 4 6 0 -2.262578 -0.486830 -0.071478 5 1 0 -1.371723 -0.964071 -0.461963 6 1 0 -2.731030 -1.057657 0.719067 7 6 0 1.135308 -1.625596 0.470096 8 1 0 0.719357 -1.368755 1.435036 9 1 0 1.048799 -2.675122 0.230202 10 6 0 1.712023 -0.734878 -0.336911 11 1 0 2.134765 -1.027046 -1.302521 12 6 0 1.856979 0.693955 -0.017794 13 1 0 2.852625 1.100346 -0.217183 14 6 0 0.873991 1.458792 0.460397 15 1 0 -0.125159 1.091323 0.659081 16 1 0 0.993453 2.509581 0.679484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081586 0.000000 3 H 1.081875 1.807116 0.000000 4 C 1.326961 2.123663 2.123395 0.000000 5 H 2.129520 3.102837 2.524324 1.083449 0.000000 6 H 2.124192 2.517805 3.098527 1.081782 1.803138 7 C 4.605798 5.536949 4.788919 3.624324 2.755277 8 H 4.458948 5.251919 4.819753 3.455331 2.852190 9 H 5.105192 6.043930 5.355067 3.980560 3.043964 10 C 4.665995 5.660663 4.545349 3.991170 3.094778 11 H 5.216174 6.266569 4.949995 4.598253 3.606378 12 C 4.616803 5.499989 4.353159 4.285777 3.656617 13 H 5.609914 6.477275 5.234148 5.357766 4.708168 14 C 3.817992 4.545856 3.608499 3.729128 3.429904 15 H 2.889781 3.584322 2.909111 2.755512 2.652415 16 H 4.322505 4.880990 4.021144 4.488225 4.354677 6 7 8 9 10 6 H 0.000000 7 C 3.915752 0.000000 8 H 3.537593 1.081707 0.000000 9 H 4.140325 1.080064 1.807416 0.000000 10 C 4.578209 1.333131 2.127670 2.127446 0.000000 11 H 5.269129 2.121167 3.100704 2.498943 1.093836 12 C 4.965978 2.477734 2.767612 3.473520 1.471195 13 H 6.058939 3.294281 3.657474 4.208099 2.164106 14 C 4.404044 3.095453 2.994805 4.144007 2.479957 15 H 3.378207 3.001024 2.714277 3.968404 2.775293 16 H 5.157376 4.142904 3.960742 5.204427 3.475042 11 12 13 14 15 11 H 0.000000 12 C 2.165534 0.000000 13 H 2.493809 1.093718 0.000000 14 C 3.298003 1.334131 2.121931 0.000000 15 H 3.666419 2.131884 3.104048 1.082963 0.000000 16 H 4.211730 2.127997 2.499295 1.080013 1.806423 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 -2.843029 0.398276 -0.298172 2 1 0 -3.744292 0.766954 0.172603 3 1 0 -2.495926 1.025986 -1.108082 4 6 0 -2.225782 -0.714621 0.077714 5 1 0 -1.323242 -1.090630 -0.389084 6 1 0 -2.573227 -1.344902 0.885353 7 6 0 1.300889 -1.508132 0.339739 8 1 0 0.935035 -1.313059 1.338833 9 1 0 1.303042 -2.556429 0.079725 10 6 0 1.722168 -0.548287 -0.483947 11 1 0 2.098277 -0.777786 -1.485120 12 6 0 1.745638 0.881802 -0.139404 13 1 0 2.677247 1.391871 -0.400470 14 6 0 0.729251 1.532770 0.429017 15 1 0 -0.209819 1.061064 0.690645 16 1 0 0.758092 2.586088 0.665910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3954500 1.6092575 1.2671035 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 130.6408955891 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001553 -0.002314 -0.000842 Ang= -0.33 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) = 0.706282079527E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0034 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 0.000104184 0.000084623 -0.000212561 2 1 0.000064533 0.000227901 -0.000210580 3 1 -0.000122790 0.000230046 0.000037508 4 6 -0.000161582 -0.001057400 0.000599729 5 1 0.000108498 0.000462108 -0.000214902 6 1 -0.000010799 0.000030839 0.000049780 7 6 -0.000061805 -0.000043016 0.000343214 8 1 -0.000126861 -0.000262061 -0.000071715 9 1 -0.000056799 0.000103410 0.000084396 10 6 0.000077825 0.000353699 -0.000240343 11 1 -0.000011745 0.000063488 -0.000001022 12 6 -0.000813308 0.000763266 0.000395716 13 1 -0.000052684 0.000037514 0.000021728 14 6 0.000926501 -0.000937412 -0.000558004 15 1 0.000075233 0.000029516 -0.000001319 16 1 0.000061598 -0.000086521 -0.000021626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057400 RMS 0.000350938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001363101 RMS 0.000179576 Search for a local minimum. Step number 61 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 61 DE= -1.41D-05 DEPred=-2.69D-06 R= 5.23D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 1.1854D+00 1.3850D+00 Trust test= 5.23D+00 RLast= 4.62D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 ITU= -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 ITU= -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00005 0.00020 0.00032 0.00074 0.00121 Eigenvalues --- 0.00534 0.00951 0.01174 0.01302 0.01433 Eigenvalues --- 0.01578 0.01850 0.01940 0.02073 0.02390 Eigenvalues --- 0.02708 0.03476 0.03725 0.04021 0.04395 Eigenvalues --- 0.05238 0.05449 0.05779 0.07958 0.08682 Eigenvalues --- 0.10323 0.10672 0.11028 0.21485 0.23036 Eigenvalues --- 0.26052 0.26443 0.26980 0.27266 0.27468 Eigenvalues --- 0.27559 0.27901 0.29698 0.42538 0.68410 Eigenvalues --- 0.80336 0.91935 Eigenvalue 1 is 5.21D-05 Eigenvector: D26 D25 R9 D28 R10 1 -0.36533 -0.32551 0.26033 -0.25136 0.25053 D20 D27 D24 D29 A23 1 -0.21673 -0.21154 -0.20538 0.20052 -0.19578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-4.53840033D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.57598 -4.55282 -2.30675 9.99631 -4.71272 Iteration 1 RMS(Cart)= 0.06001639 RMS(Int)= 0.00333128 Iteration 2 RMS(Cart)= 0.00209198 RMS(Int)= 0.00284075 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00284075 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00284075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04390 -0.00003 -0.00016 0.00011 -0.00005 2.04385 R2 2.04445 0.00004 0.00025 -0.00004 0.00021 2.04466 R3 2.50759 0.00053 0.00084 -0.00030 0.00165 2.50924 R4 7.21496 0.00009 0.01241 0.01864 0.03221 7.24717 R5 5.46090 0.00007 -0.04366 0.00516 -0.04144 5.41945 R6 2.04742 -0.00004 0.00022 -0.00024 -0.00003 2.04739 R7 2.04427 0.00006 -0.00011 -0.00017 0.00013 2.04440 R8 6.84898 -0.00010 0.08211 0.01271 0.09985 6.94883 R9 6.52963 -0.00003 -0.10631 -0.00170 -0.10387 6.42576 R10 6.68508 -0.00006 -0.01889 0.03379 0.00946 6.69454 R11 2.04413 -0.00011 0.00122 -0.00203 -0.00665 2.03748 R12 2.04102 -0.00011 -0.00015 0.00002 -0.00013 2.04090 R13 2.51925 0.00037 0.00067 -0.00022 0.00096 2.52021 R14 2.06705 -0.00002 -0.00013 0.00003 -0.00010 2.06695 R15 2.78016 -0.00018 -0.00056 0.00036 -0.00041 2.77974 R16 2.06683 -0.00004 -0.00012 0.00001 -0.00011 2.06672 R17 2.52114 -0.00136 -0.00173 0.00025 -0.00315 2.51799 R18 2.04650 0.00002 -0.00080 -0.00119 -0.00484 2.04166 R19 2.04093 -0.00008 -0.00004 0.00007 0.00004 2.04097 A1 1.97732 -0.00020 -0.00112 -0.00102 -0.00474 1.97257 A2 2.15339 0.00002 0.00132 -0.00099 -0.00101 2.15238 A3 2.20864 0.00001 -0.01683 0.01303 -0.00499 2.20365 A4 2.13197 0.00005 0.00671 0.01489 0.02100 2.15297 A5 2.15248 0.00018 -0.00020 0.00200 0.00576 2.15823 A6 1.23449 -0.00001 -0.00516 -0.01951 -0.02926 1.20522 A7 1.40071 -0.00001 -0.02727 -0.02412 -0.05049 1.35022 A8 1.32847 0.00007 0.01930 0.00929 0.03245 1.36092 A9 1.23616 0.00003 0.02060 0.01257 0.03359 1.26974 A10 2.16097 -0.00034 -0.00459 -0.00055 -0.00891 2.15206 A11 2.15403 0.00020 0.00219 -0.00137 -0.00196 2.15208 A12 2.28727 -0.00024 -0.04504 -0.00908 -0.05246 2.23480 A13 2.31061 -0.00014 -0.02423 -0.00934 -0.02854 2.28207 A14 1.96818 0.00014 0.00240 0.00192 0.01087 1.97905 A15 0.54445 0.00015 -0.00422 -0.01049 -0.02304 0.52141 A16 0.84346 0.00014 -0.02829 -0.01139 -0.03624 0.80723 A17 1.70216 0.00001 0.04091 0.01472 0.06053 1.76269 A18 1.76913 -0.00002 0.01815 -0.00257 0.01622 1.78535 A19 1.67618 -0.00005 0.05832 0.00805 0.06927 1.74545 A20 1.98020 -0.00016 -0.00150 -0.00063 -0.00666 1.97354 A21 2.15042 0.00014 0.00252 -0.00043 0.00345 2.15386 A22 2.15249 0.00002 -0.00100 0.00106 0.00320 2.15570 A23 1.78789 0.00003 0.11037 0.00454 0.11587 1.90376 A24 2.12130 0.00004 -0.00037 -0.00067 -0.00187 2.11943 A25 2.16545 0.00003 0.00049 0.00118 0.00331 2.16876 A26 1.99634 -0.00008 -0.00009 -0.00052 -0.00145 1.99489 A27 1.99437 0.00005 0.00177 -0.00132 -0.00074 1.99363 A28 2.16751 0.00002 -0.00214 0.00199 0.00225 2.16976 A29 2.12123 -0.00007 0.00036 -0.00067 -0.00151 2.11973 A30 2.07907 0.00021 0.04426 0.00204 0.04777 2.12684 A31 1.93538 -0.00005 -0.02116 0.00451 -0.01670 1.91868 A32 2.15437 0.00014 0.00126 -0.00068 -0.00030 2.15407 A33 2.15194 -0.00017 -0.00084 0.00133 0.00109 2.15303 A34 1.97683 0.00004 -0.00043 -0.00061 -0.00076 1.97607 D1 3.14096 0.00005 0.00246 -0.00222 -0.00039 3.14057 D2 0.00053 0.00002 0.00178 -0.00165 -0.00057 -0.00004 D3 -2.46922 0.00006 -0.01394 -0.01627 -0.03543 -2.50465 D4 -2.06311 -0.00003 -0.04668 -0.02085 -0.06268 -2.12579 D5 0.00217 0.00002 0.00117 -0.00089 0.00014 0.00231 D6 -3.13826 -0.00001 0.00048 -0.00031 -0.00004 -3.13831 D7 0.67517 0.00003 -0.01524 -0.01494 -0.03490 0.64027 D8 1.08128 -0.00006 -0.04798 -0.01951 -0.06215 1.01913 D9 -0.96286 0.00010 -0.00540 0.01922 0.01427 -0.94859 D10 2.17989 0.00007 -0.00608 0.01980 0.01409 2.19398 D11 -0.28986 0.00011 -0.02180 0.00517 -0.02077 -0.31063 D12 0.11625 0.00002 -0.05455 0.00059 -0.04802 0.06823 D13 -1.10955 0.00013 0.02217 0.02276 0.04396 -1.06559 D14 2.03321 0.00010 0.02149 0.02334 0.04378 2.07699 D15 -0.43654 0.00014 0.00577 0.00871 0.00892 -0.42762 D16 -0.03043 0.00004 -0.02697 0.00414 -0.01833 -0.04876 D17 3.02184 0.00022 0.01325 -0.00535 0.00758 3.02942 D18 -0.60352 0.00013 0.06448 0.01010 0.07370 -0.52982 D19 -1.42516 -0.00004 0.00208 -0.02185 -0.01696 -1.44213 D20 1.23266 -0.00013 0.05332 -0.00641 0.04915 1.28181 D21 0.90157 0.00014 0.00076 -0.01292 -0.01376 0.88781 D22 -2.72379 0.00005 0.05199 0.00253 0.05236 -2.67144 D23 -2.55892 0.00009 0.04805 -0.00416 0.04681 -2.51211 D24 -0.36347 0.00009 0.08335 -0.00115 0.08106 -0.28241 D25 -1.00160 -0.00012 0.09293 0.00040 0.09777 -0.90384 D26 1.19384 -0.00012 0.12823 0.00342 0.13202 1.32586 D27 1.13427 0.00004 0.03945 -0.01373 0.02620 1.16047 D28 -2.95347 0.00004 0.07475 -0.01071 0.06045 -2.89301 D29 0.82667 -0.00019 -0.04903 0.01103 -0.03442 0.79225 D30 -1.43265 -0.00007 0.00303 0.00697 0.01291 -1.41974 D31 1.72154 -0.00012 0.00114 0.00711 0.01364 1.73517 D32 -1.88175 0.00000 -0.07224 -0.00235 -0.07333 -1.95508 D33 1.27605 -0.00001 -0.07452 -0.00093 -0.07242 1.20363 D34 3.12853 0.00000 0.00066 0.00047 -0.00028 3.12825 D35 0.00314 -0.00001 -0.00162 0.00189 0.00063 0.00377 D36 0.00076 -0.00005 -0.00141 0.00063 0.00058 0.00135 D37 -3.12462 -0.00006 -0.00370 0.00206 0.00149 -3.12313 D38 2.33433 -0.00002 0.02241 -0.00620 0.01498 2.34931 D39 -0.81994 -0.00005 0.02150 -0.00543 0.01527 -0.80468 D40 -0.79209 -0.00003 0.02027 -0.00486 0.01584 -0.77625 D41 2.33682 -0.00006 0.01936 -0.00409 0.01612 2.35294 D42 -0.53445 -0.00003 0.05694 0.01677 0.07160 -0.46285 D43 0.00206 0.00004 -0.00024 0.00344 0.00377 0.00583 D44 -3.12932 0.00001 0.00118 -0.00164 -0.00102 -3.13034 D45 2.59357 -0.00006 0.05597 0.01759 0.07191 2.66549 D46 3.13008 0.00001 -0.00121 0.00426 0.00408 3.13417 D47 -0.00129 -0.00002 0.00022 -0.00082 -0.00071 -0.00200 Item Value Threshold Converged? Maximum Force 0.001363 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.263286 0.001800 NO RMS Displacement 0.059504 0.001200 NO Predicted change in Energy=-2.881823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755831 0.668928 -0.491646 2 1 0 -3.634233 1.174745 -0.114377 3 1 0 -2.266051 1.210353 -1.290186 4 6 0 -2.328121 -0.497530 -0.023052 5 1 0 -1.448667 -1.004409 -0.401819 6 1 0 -2.824095 -1.035486 0.773826 7 6 0 1.143358 -1.624387 0.424765 8 1 0 0.653955 -1.378003 1.353348 9 1 0 1.078245 -2.673642 0.177353 10 6 0 1.777522 -0.727503 -0.331562 11 1 0 2.274090 -1.015528 -1.262594 12 6 0 1.895420 0.700618 0.000619 13 1 0 2.899609 1.111748 -0.136012 14 6 0 0.884249 1.460324 0.419952 15 1 0 -0.120820 1.089285 0.559350 16 1 0 0.986178 2.510617 0.650099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081560 0.000000 3 H 1.081985 1.804360 0.000000 4 C 1.327832 2.123857 2.127521 0.000000 5 H 2.125277 3.099683 2.522397 1.083435 0.000000 6 H 2.123936 2.516018 3.100863 1.081851 1.809671 7 C 4.615493 5.563379 4.754038 3.677161 2.790378 8 H 4.384126 5.201854 4.713204 3.400366 2.764273 9 H 5.130348 6.091193 5.331361 4.047092 3.083352 10 C 4.746255 5.740454 4.585274 4.123637 3.238814 11 H 5.360210 6.404996 5.056500 4.794281 3.820992 12 C 4.677335 5.551133 4.386781 4.390264 3.775181 13 H 5.683887 6.534181 5.293948 5.470987 4.843169 14 C 3.835036 4.558918 3.593251 3.787977 3.491807 15 H 2.867852 3.578447 2.835042 2.780171 2.659056 16 H 4.324122 4.870028 4.004047 4.526219 4.403455 6 7 8 9 10 6 H 0.000000 7 C 4.026081 0.000000 8 H 3.542597 1.078187 0.000000 9 H 4.274060 1.079995 1.800463 0.000000 10 C 4.742533 1.333640 2.127082 2.129658 0.000000 11 H 5.489890 2.120482 3.098286 2.500567 1.093782 12 C 5.087802 2.480150 2.773405 3.476297 1.470977 13 H 6.180551 3.299292 3.668790 4.212452 2.163369 14 C 4.483984 3.095578 2.996726 4.145620 2.479778 15 H 3.445047 2.996710 2.705220 3.967782 2.774553 16 H 5.206567 4.144120 3.965639 5.206583 3.474954 11 12 13 14 15 11 H 0.000000 12 C 2.164314 0.000000 13 H 2.487120 1.093660 0.000000 14 C 3.300373 1.332464 2.119500 0.000000 15 H 3.672235 2.128019 3.099520 1.080401 0.000000 16 H 4.213170 2.127120 2.497203 1.080033 1.803847 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 -2.859378 0.419471 -0.313572 2 1 0 -3.755425 0.833661 0.128376 3 1 0 -2.471661 1.020030 -1.125789 4 6 0 -2.298342 -0.711261 0.098522 5 1 0 -1.401244 -1.126381 -0.345012 6 1 0 -2.692636 -1.308910 0.909540 7 6 0 1.282868 -1.518816 0.309009 8 1 0 0.831334 -1.337716 1.271198 9 1 0 1.299056 -2.564408 0.039073 10 6 0 1.784103 -0.551819 -0.460586 11 1 0 2.246424 -0.773655 -1.426715 12 6 0 1.790881 0.874131 -0.099487 13 1 0 2.742755 1.379610 -0.285282 14 6 0 0.742202 1.527855 0.398890 15 1 0 -0.214051 1.062148 0.588527 16 1 0 0.761442 2.578252 0.649424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4324303 1.5616784 1.2324118 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 130.2433464751 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000436 0.003793 0.004138 Ang= -0.65 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) = 0.706396979922E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0034 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 -0.000190683 -0.000338548 0.000308780 2 1 -0.000056116 0.000207844 -0.000078574 3 1 0.000132913 -0.000238169 0.000132239 4 6 -0.000174474 0.000698669 -0.000450851 5 1 -0.000020222 -0.000182359 0.000296853 6 1 0.000395270 -0.000162671 -0.000182011 7 6 0.000654408 0.000036178 -0.000933362 8 1 -0.000815987 0.000544626 0.001441542 9 1 0.000172003 0.000100977 -0.000422882 10 6 -0.000161281 -0.000451557 -0.000048702 11 1 -0.000003185 -0.000003116 -0.000116975 12 6 0.000962316 -0.000418579 -0.000200639 13 1 0.000172262 0.000034481 -0.000087703 14 6 0.000152787 0.000469773 0.000308605 15 1 -0.001343569 -0.000346260 0.000116130 16 1 0.000123558 0.000048709 -0.000082448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441542 RMS 0.000450424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001480971 RMS 0.000250668 Search for a local minimum. Step number 62 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 58 59 60 61 62 DE= 1.15D-05 DEPred=-2.88D-05 R=-3.99D-01 Trust test=-3.99D-01 RLast= 3.91D-01 DXMaxT set to 5.93D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 ITU= 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00004 0.00025 0.00029 0.00085 0.00131 Eigenvalues --- 0.00535 0.00910 0.01168 0.01317 0.01426 Eigenvalues --- 0.01574 0.01848 0.01917 0.02044 0.02419 Eigenvalues --- 0.02698 0.03411 0.03464 0.03828 0.04334 Eigenvalues --- 0.04793 0.05337 0.05689 0.07757 0.08386 Eigenvalues --- 0.10342 0.10667 0.11024 0.21968 0.25808 Eigenvalues --- 0.26354 0.26469 0.27053 0.27115 0.27417 Eigenvalues --- 0.27857 0.28331 0.35829 0.42852 0.68436 Eigenvalues --- 0.75270 0.82926 Eigenvalue 1 is 3.92D-05 Eigenvector: D26 D25 D28 R10 D20 1 0.36793 0.32713 0.26278 -0.22614 0.22595 R9 D27 D24 D29 A23 1 -0.22450 0.22197 0.21200 -0.21134 0.18169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-1.06785398D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.34806 1.72606 -0.48973 -4.39699 3.81260 Iteration 1 RMS(Cart)= 0.05538340 RMS(Int)= 0.00262829 Iteration 2 RMS(Cart)= 0.00239853 RMS(Int)= 0.00153139 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00153139 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00153139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04385 0.00012 -0.00010 0.00007 -0.00003 2.04382 R2 2.04466 -0.00016 0.00001 -0.00004 -0.00004 2.04462 R3 2.50924 -0.00037 -0.00084 0.00003 -0.00040 2.50884 R4 7.24717 0.00031 0.00417 0.00263 0.00934 7.25651 R5 5.41945 -0.00045 0.04987 0.01884 0.06566 5.48512 R6 2.04739 -0.00003 0.00041 -0.00007 0.00034 2.04774 R7 2.04440 -0.00017 0.00018 -0.00073 0.00019 2.04459 R8 6.94883 0.00027 -0.03475 -0.01210 -0.04361 6.90522 R9 6.42576 0.00007 0.07722 0.02591 0.10363 6.52939 R10 6.69454 -0.00027 0.07363 0.01320 0.08424 6.77878 R11 2.03748 0.00148 0.00731 -0.00092 0.00376 2.04123 R12 2.04090 -0.00001 -0.00003 0.00004 0.00001 2.04091 R13 2.52021 -0.00042 -0.00046 0.00015 -0.00030 2.51991 R14 2.06695 0.00010 -0.00008 0.00011 0.00003 2.06698 R15 2.77974 -0.00013 -0.00007 -0.00008 -0.00021 2.77953 R16 2.06672 0.00018 0.00000 0.00002 0.00002 2.06673 R17 2.51799 0.00098 0.00129 -0.00008 0.00077 2.51876 R18 2.04166 0.00098 0.00317 0.00142 0.00176 2.04342 R19 2.04097 0.00004 0.00001 0.00003 0.00004 2.04101 A1 1.97257 0.00006 0.00374 -0.00308 0.00425 1.97683 A2 2.15238 0.00016 0.00119 0.00155 -0.00082 2.15156 A3 2.20365 0.00008 0.05659 0.01044 0.06629 2.26994 A4 2.15297 0.00000 0.04071 0.00496 0.04562 2.19858 A5 2.15823 -0.00021 -0.00493 0.00153 -0.00344 2.15480 A6 1.20522 -0.00013 -0.03333 -0.00257 -0.03608 1.16914 A7 1.35022 -0.00002 -0.02638 0.00257 -0.02230 1.32793 A8 1.36092 -0.00010 -0.01570 -0.00474 -0.01888 1.34204 A9 1.26974 -0.00012 -0.01139 -0.00522 -0.01677 1.25298 A10 2.15206 0.00014 0.00315 -0.00062 0.00237 2.15443 A11 2.15208 0.00002 0.00396 -0.00021 0.00198 2.15406 A12 2.23480 0.00006 0.03038 0.00980 0.03935 2.27415 A13 2.28207 0.00005 0.00329 0.00314 0.00807 2.29014 A14 1.97905 -0.00016 -0.00711 0.00083 -0.00435 1.97470 A15 0.52141 -0.00018 -0.01177 0.00032 -0.01509 0.50632 A16 0.80723 0.00003 -0.00792 0.00375 -0.00302 0.80420 A17 1.76269 -0.00002 -0.02223 -0.00909 -0.02919 1.73351 A18 1.78535 -0.00005 -0.01290 -0.00269 -0.01588 1.76947 A19 1.74545 0.00020 -0.03818 -0.01283 -0.04802 1.69743 A20 1.97354 0.00017 0.00389 -0.00051 0.00237 1.97591 A21 2.15386 0.00015 -0.00066 0.00138 -0.00124 2.15262 A22 2.15570 -0.00033 -0.00320 -0.00087 -0.00110 2.15459 A23 1.90376 -0.00024 -0.07704 -0.02415 -0.10263 1.80113 A24 2.11943 0.00008 0.00141 0.00010 0.00081 2.12024 A25 2.16876 -0.00013 -0.00242 -0.00036 -0.00137 2.16738 A26 1.99489 0.00005 0.00103 0.00025 0.00057 1.99546 A27 1.99363 0.00005 0.00181 -0.00014 0.00076 1.99439 A28 2.16976 -0.00022 -0.00341 0.00016 -0.00142 2.16833 A29 2.11973 0.00016 0.00159 -0.00002 0.00067 2.12039 A30 2.12684 0.00001 -0.02214 -0.00934 -0.03001 2.09683 A31 1.91868 0.00012 0.00383 0.00259 0.00709 1.92577 A32 2.15407 0.00019 0.00162 -0.00029 0.00098 2.15505 A33 2.15303 -0.00018 -0.00157 0.00013 -0.00099 2.15204 A34 1.97607 -0.00001 -0.00008 0.00016 0.00001 1.97608 D1 3.14057 0.00005 0.00021 0.00009 0.00010 3.14068 D2 -0.00004 0.00001 0.00038 -0.00137 -0.00099 -0.00103 D3 -2.50465 -0.00012 -0.01740 0.00070 -0.01825 -2.52290 D4 -2.12579 0.00019 -0.00837 0.00550 -0.00060 -2.12639 D5 0.00231 0.00000 -0.00045 0.00065 0.00007 0.00238 D6 -3.13831 -0.00004 -0.00027 -0.00081 -0.00102 -3.13933 D7 0.64027 -0.00017 -0.01806 0.00126 -0.01829 0.62198 D8 1.01913 0.00013 -0.00903 0.00605 -0.00063 1.01850 D9 -0.94859 0.00012 0.05861 0.00999 0.06821 -0.88038 D10 2.19398 0.00008 0.05878 0.00853 0.06712 2.26110 D11 -0.31063 -0.00005 0.04100 0.01061 0.04985 -0.26077 D12 0.06823 0.00025 0.05003 0.01540 0.06751 0.13574 D13 -1.06559 -0.00002 0.04282 0.00301 0.04505 -1.02053 D14 2.07699 -0.00006 0.04299 0.00155 0.04396 2.12095 D15 -0.42762 -0.00019 0.02521 0.00363 0.02669 -0.40093 D16 -0.04876 0.00012 0.03424 0.00842 0.04435 -0.00441 D17 3.02942 0.00021 -0.02156 -0.00050 -0.01905 3.01037 D18 -0.52982 0.00005 -0.05670 -0.01549 -0.06972 -0.59955 D19 -1.44213 0.00017 -0.04528 -0.00831 -0.05496 -1.49708 D20 1.28181 0.00002 -0.08042 -0.02330 -0.10562 1.17619 D21 0.88781 0.00006 -0.01784 -0.00124 -0.01896 0.86885 D22 -2.67144 -0.00009 -0.05298 -0.01623 -0.06963 -2.74106 D23 -2.51211 0.00018 -0.06600 -0.01875 -0.08285 -2.59496 D24 -0.28241 -0.00012 -0.08011 -0.02604 -0.10769 -0.39010 D25 -0.90384 0.00024 -0.12514 -0.03662 -0.15974 -1.06358 D26 1.32586 -0.00006 -0.13924 -0.04391 -0.18457 1.14129 D27 1.16047 0.00007 -0.08246 -0.01806 -0.10029 1.06018 D28 -2.89301 -0.00023 -0.09656 -0.02535 -0.12513 -3.01814 D29 0.79225 0.00010 0.08150 0.01685 0.09843 0.89068 D30 -1.41974 0.00014 0.00862 -0.00173 0.00668 -1.41306 D31 1.73517 0.00018 0.00558 -0.00181 0.00471 1.73988 D32 -1.95508 0.00013 0.03995 0.01466 0.05604 -1.89905 D33 1.20363 0.00015 0.03797 0.01527 0.05528 1.25891 D34 3.12825 0.00003 0.00129 0.00081 0.00104 3.12928 D35 0.00377 0.00005 -0.00069 0.00142 0.00028 0.00405 D36 0.00135 0.00007 -0.00210 0.00072 -0.00116 0.00019 D37 -3.12313 0.00010 -0.00408 0.00133 -0.00191 -3.12504 D38 2.34931 0.00006 -0.00053 0.00043 -0.00038 2.34894 D39 -0.80468 0.00002 -0.00101 0.00084 -0.00046 -0.80514 D40 -0.77625 0.00009 -0.00239 0.00099 -0.00108 -0.77734 D41 2.35294 0.00004 -0.00288 0.00141 -0.00117 2.35177 D42 -0.46285 -0.00001 -0.03771 -0.01760 -0.05648 -0.51934 D43 0.00583 0.00011 -0.00339 0.00017 -0.00214 0.00369 D44 -3.13034 0.00009 0.00094 -0.00070 0.00043 -3.12992 D45 2.66549 -0.00006 -0.03823 -0.01715 -0.05658 2.60891 D46 3.13417 0.00006 -0.00391 0.00061 -0.00224 3.13193 D47 -0.00200 0.00004 0.00041 -0.00026 0.00033 -0.00167 Item Value Threshold Converged? Maximum Force 0.001481 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.203682 0.001800 NO RMS Displacement 0.056152 0.001200 NO Predicted change in Energy=-2.244964D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.754669 0.677965 -0.489069 2 1 0 -3.674412 1.116342 -0.126259 3 1 0 -2.252462 1.288609 -1.227684 4 6 0 -2.291898 -0.494107 -0.071135 5 1 0 -1.371254 -0.936162 -0.433385 6 1 0 -2.795720 -1.105136 0.666042 7 6 0 1.141079 -1.622326 0.471191 8 1 0 0.701726 -1.358446 1.422039 9 1 0 1.058511 -2.674376 0.241460 10 6 0 1.737200 -0.739429 -0.330872 11 1 0 2.182403 -1.042251 -1.282968 12 6 0 1.876343 0.692548 -0.025050 13 1 0 2.872906 1.098978 -0.219441 14 6 0 0.889163 1.460229 0.436133 15 1 0 -0.109528 1.094369 0.631161 16 1 0 1.005417 2.513320 0.645903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081542 0.000000 3 H 1.081966 1.806864 0.000000 4 C 1.327622 2.123189 2.125380 0.000000 5 H 2.126581 3.100265 2.521318 1.083616 0.000000 6 H 2.124951 2.516904 3.100217 1.081953 1.807317 7 C 4.624964 5.571912 4.782869 3.654083 2.756972 8 H 4.443644 5.260455 4.770237 3.455204 2.813924 9 H 5.129542 6.074975 5.369002 4.009554 3.062770 10 C 4.712846 5.724623 4.564495 4.044907 3.116359 11 H 5.288110 6.348212 5.010389 4.667802 3.655342 12 C 4.654224 5.567830 4.341503 4.334110 3.655998 13 H 5.649739 6.548005 5.227037 5.406951 4.711737 14 C 3.839980 4.610940 3.559150 3.767745 3.407086 15 H 2.902599 3.644526 2.843449 2.789124 2.616920 16 H 4.335313 4.944551 3.952724 4.520072 4.325779 6 7 8 9 10 6 H 0.000000 7 C 3.975403 0.000000 8 H 3.587175 1.080174 0.000000 9 H 4.183047 1.080001 1.803534 0.000000 10 C 4.655635 1.333481 2.127930 2.128896 0.000000 11 H 5.346429 2.120830 3.099911 2.500169 1.093798 12 C 5.053459 2.479014 2.771347 3.475061 1.470866 13 H 6.146179 3.298742 3.667072 4.212204 2.163790 14 C 4.495811 3.093030 2.992001 4.142648 2.479105 15 H 3.471982 2.995002 2.701837 3.964798 2.774658 16 H 5.248073 4.141557 3.960453 5.203709 3.474187 11 12 13 14 15 11 H 0.000000 12 C 2.164616 0.000000 13 H 2.488524 1.093669 0.000000 14 C 3.300028 1.332872 2.120263 0.000000 15 H 3.671783 2.129732 3.101364 1.081330 0.000000 16 H 4.212830 2.126947 2.497338 1.080056 1.804645 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 -2.861500 0.414926 -0.285367 2 1 0 -3.791868 0.750765 0.152081 3 1 0 -2.473719 1.090768 -1.036043 4 6 0 -2.259118 -0.715747 0.062907 5 1 0 -1.327460 -1.055170 -0.374161 6 1 0 -2.648565 -1.392095 0.812245 7 6 0 1.296593 -1.511826 0.337670 8 1 0 0.901154 -1.316861 1.323769 9 1 0 1.300689 -2.560738 0.080436 10 6 0 1.746762 -0.554255 -0.473858 11 1 0 2.151703 -0.787346 -1.462840 12 6 0 1.767274 0.876275 -0.132374 13 1 0 2.703675 1.384171 -0.379979 14 6 0 0.744859 1.530531 0.418230 15 1 0 -0.197547 1.062766 0.667911 16 1 0 0.772714 2.584319 0.653335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4133078 1.5827358 1.2467956 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 130.4328139248 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001442 -0.002383 -0.001999 Ang= -0.39 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) = 0.706093666170E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0034 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 -0.000024666 -0.000499451 0.000245132 2 1 0.000021240 0.000346230 -0.000203410 3 1 -0.000097092 0.000008293 0.000112636 4 6 -0.000076792 0.000114495 -0.000032774 5 1 0.000002861 -0.000021846 0.000111304 6 1 0.000229760 0.000032689 -0.000199967 7 6 0.000144014 0.000081688 -0.000303167 8 1 -0.000323237 0.000170478 0.000624090 9 1 0.000114340 0.000083803 -0.000207899 10 6 -0.000066270 -0.000290925 -0.000117099 11 1 0.000002987 -0.000010065 -0.000065622 12 6 0.000452347 -0.000117313 -0.000068832 13 1 0.000098912 0.000027868 -0.000046492 14 6 0.000209143 0.000266088 0.000053449 15 1 -0.000759268 -0.000221290 0.000129394 16 1 0.000071720 0.000029259 -0.000030742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759268 RMS 0.000225280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620421 RMS 0.000126289 Search for a local minimum. Step number 63 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 DE= -3.03D-05 DEPred=-2.24D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 9.9681D-01 1.4203D+00 Trust test= 1.35D+00 RLast= 4.73D-01 DXMaxT set to 9.97D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 ITU= -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00001 0.00023 0.00029 0.00081 0.00131 Eigenvalues --- 0.00530 0.00909 0.01167 0.01270 0.01416 Eigenvalues --- 0.01573 0.01849 0.01958 0.02052 0.02474 Eigenvalues --- 0.02710 0.03464 0.03656 0.03907 0.04363 Eigenvalues --- 0.05013 0.05511 0.05655 0.07768 0.08391 Eigenvalues --- 0.10325 0.10676 0.11018 0.21849 0.25783 Eigenvalues --- 0.26343 0.26493 0.27054 0.27157 0.27418 Eigenvalues --- 0.27900 0.28303 0.37952 0.44529 0.68248 Eigenvalues --- 0.76680 0.83006 Eigenvalue 1 is 8.83D-06 Eigenvector: D26 D25 D28 D20 D24 1 0.38200 0.33668 0.26302 0.22895 0.22419 D27 R9 D29 A23 R10 1 0.21770 -0.21365 -0.20686 0.20408 -0.20274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-3.24193843D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.69079 0.81978 2.98357 -6.27912 4.16656 Iteration 1 RMS(Cart)= 0.06060316 RMS(Int)= 0.00343502 Iteration 2 RMS(Cart)= 0.00255342 RMS(Int)= 0.00231772 Iteration 3 RMS(Cart)= 0.00000544 RMS(Int)= 0.00231771 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00231771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04382 0.00005 -0.00010 0.00017 0.00007 2.04389 R2 2.04462 -0.00012 0.00011 -0.00003 0.00009 2.04471 R3 2.50884 -0.00010 -0.00018 -0.00028 0.00022 2.50906 R4 7.25651 0.00019 -0.02113 0.00915 -0.00953 7.24699 R5 5.48512 -0.00023 -0.07743 0.01026 -0.07071 5.41441 R6 2.04774 -0.00003 -0.00028 -0.00004 -0.00033 2.04741 R7 2.04459 -0.00023 -0.00053 -0.00051 -0.00016 2.04443 R8 6.90522 0.00008 0.04334 0.00474 0.05272 6.95793 R9 6.52939 0.00004 -0.13607 0.02868 -0.10494 6.42445 R10 6.77878 -0.00012 -0.10634 0.01605 -0.09501 6.68376 R11 2.04123 0.00062 0.00177 0.00049 -0.00266 2.03857 R12 2.04091 -0.00005 -0.00007 0.00007 0.00000 2.04091 R13 2.51991 -0.00015 -0.00039 0.00091 0.00075 2.52067 R14 2.06698 0.00006 -0.00013 0.00017 0.00004 2.06702 R15 2.77953 0.00001 -0.00020 0.00050 0.00026 2.77979 R16 2.06673 0.00011 -0.00005 0.00004 -0.00001 2.06672 R17 2.51876 0.00044 0.00071 -0.00099 -0.00120 2.51757 R18 2.04342 0.00059 0.00113 0.00108 -0.00112 2.04229 R19 2.04101 0.00003 -0.00008 0.00006 -0.00002 2.04099 A1 1.97683 -0.00015 -0.00115 -0.00333 -0.00461 1.97222 A2 2.15156 0.00018 0.00284 0.00137 0.00167 2.15322 A3 2.26994 0.00001 -0.08202 0.01608 -0.06681 2.20313 A4 2.19858 -0.00002 -0.05856 0.01478 -0.04383 2.15475 A5 2.15480 -0.00003 -0.00169 0.00196 0.00294 2.15774 A6 1.16914 -0.00004 0.04559 -0.00020 0.04225 1.21139 A7 1.32793 0.00003 0.02654 -0.00024 0.02732 1.35525 A8 1.34204 -0.00003 0.02083 -0.00976 0.01370 1.35574 A9 1.25298 -0.00005 0.02010 -0.00937 0.01056 1.26354 A10 2.15443 0.00005 -0.00013 0.00253 -0.00106 2.15337 A11 2.15406 0.00001 0.00046 0.00061 -0.00092 2.15313 A12 2.27415 0.00002 -0.04895 0.01188 -0.03638 2.23778 A13 2.29014 0.00001 -0.01760 0.01281 -0.00083 2.28931 A14 1.97470 -0.00006 -0.00033 -0.00315 0.00198 1.97668 A15 0.50632 -0.00008 0.03058 -0.01150 0.01161 0.51793 A16 0.80420 0.00001 0.00652 -0.01091 -0.00151 0.80269 A17 1.73351 0.00000 0.02921 -0.00664 0.02653 1.76003 A18 1.76947 -0.00002 0.01791 0.00194 0.02018 1.78965 A19 1.69743 0.00011 0.05656 -0.01185 0.04806 1.74549 A20 1.97591 0.00007 0.00169 -0.00072 -0.00196 1.97395 A21 2.15262 0.00012 -0.00043 0.00354 0.00217 2.15479 A22 2.15459 -0.00020 -0.00126 -0.00280 -0.00022 2.15438 A23 1.80113 -0.00011 0.12443 -0.01320 0.11076 1.91189 A24 2.12024 0.00004 0.00036 -0.00057 -0.00095 2.11929 A25 2.16738 -0.00006 -0.00103 0.00143 0.00189 2.16927 A26 1.99546 0.00003 0.00069 -0.00087 -0.00094 1.99452 A27 1.99439 0.00004 0.00089 0.00017 -0.00020 1.99419 A28 2.16833 -0.00012 -0.00126 -0.00097 0.00031 2.16864 A29 2.12039 0.00008 0.00036 0.00080 -0.00010 2.12029 A30 2.09683 0.00002 0.03453 -0.00164 0.03514 2.13197 A31 1.92577 0.00006 -0.01222 0.00190 -0.01007 1.91570 A32 2.15505 0.00009 -0.00021 0.00023 -0.00060 2.15444 A33 2.15204 -0.00010 0.00002 0.00000 0.00056 2.15260 A34 1.97608 0.00001 0.00018 -0.00022 0.00006 1.97614 D1 3.14068 0.00004 0.00088 -0.00040 0.00009 3.14077 D2 -0.00103 0.00002 0.00327 -0.00340 -0.00045 -0.00147 D3 -2.52290 -0.00004 0.03299 -0.01475 0.01472 -2.50818 D4 -2.12639 0.00009 0.00399 -0.01056 -0.00279 -2.12918 D5 0.00238 0.00000 -0.00054 0.00096 0.00030 0.00267 D6 -3.13933 -0.00001 0.00185 -0.00204 -0.00024 -3.13957 D7 0.62198 -0.00007 0.03156 -0.01339 0.01493 0.63691 D8 1.01850 0.00005 0.00256 -0.00920 -0.00259 1.01591 D9 -0.88038 0.00007 -0.08494 0.01311 -0.07187 -0.95225 D10 2.26110 0.00005 -0.08255 0.01012 -0.07241 2.18869 D11 -0.26077 -0.00001 -0.05284 -0.00123 -0.05724 -0.31801 D12 0.13574 0.00012 -0.08183 0.00296 -0.07475 0.06099 D13 -1.02053 -0.00002 -0.05742 0.01198 -0.04631 -1.06684 D14 2.12095 -0.00003 -0.05503 0.00898 -0.04684 2.07410 D15 -0.40093 -0.00009 -0.02532 -0.00237 -0.03168 -0.43261 D16 -0.00441 0.00003 -0.05432 0.00182 -0.04919 -0.05360 D17 3.01037 0.00023 0.02174 -0.00205 0.02091 3.03127 D18 -0.59955 0.00015 0.07602 -0.00144 0.07523 -0.52431 D19 -1.49708 0.00000 0.07015 -0.01080 0.06055 -1.43653 D20 1.17619 -0.00007 0.12443 -0.01020 0.11487 1.29106 D21 0.86885 0.00002 0.02472 0.00018 0.02365 0.89250 D22 -2.74106 -0.00006 0.07900 0.00079 0.07797 -2.66309 D23 -2.59496 0.00010 0.08817 0.00595 0.09673 -2.49823 D24 -0.39010 -0.00008 0.12404 -0.00051 0.12183 -0.26826 D25 -1.06358 0.00010 0.18535 -0.02074 0.16879 -0.89479 D26 1.14129 -0.00008 0.22122 -0.02720 0.19389 1.33518 D27 1.06018 0.00004 0.11548 -0.00387 0.11180 1.17198 D28 -3.01814 -0.00014 0.15136 -0.01033 0.13689 -2.88124 D29 0.89068 0.00001 -0.11295 0.00187 -0.10948 0.78120 D30 -1.41306 0.00003 -0.00499 -0.00760 -0.01156 -1.42462 D31 1.73988 0.00006 -0.00478 -0.00863 -0.01044 1.72944 D32 -1.89905 0.00006 -0.07089 0.00816 -0.06097 -1.96002 D33 1.25891 0.00007 -0.07237 0.00877 -0.06059 1.19832 D34 3.12928 0.00001 -0.00063 0.00195 -0.00007 3.12921 D35 0.00405 0.00002 -0.00211 0.00256 0.00031 0.00436 D36 0.00019 0.00004 -0.00040 0.00080 0.00117 0.00136 D37 -3.12504 0.00005 -0.00188 0.00141 0.00155 -3.12349 D38 2.34894 0.00004 0.01100 -0.01250 -0.00221 2.34673 D39 -0.80514 0.00001 0.01021 -0.01183 -0.00203 -0.80717 D40 -0.77734 0.00005 0.00962 -0.01193 -0.00185 -0.77919 D41 2.35177 0.00002 0.00883 -0.01126 -0.00167 2.35010 D42 -0.51934 0.00001 0.06241 -0.00083 0.05978 -0.45956 D43 0.00369 0.00008 -0.00011 0.00083 0.00166 0.00534 D44 -3.12992 0.00005 0.00131 -0.00194 -0.00096 -3.13087 D45 2.60891 -0.00002 0.06158 -0.00012 0.05997 2.66888 D46 3.13193 0.00005 -0.00095 0.00154 0.00185 3.13378 D47 -0.00167 0.00002 0.00048 -0.00123 -0.00076 -0.00244 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.226200 0.001800 NO RMS Displacement 0.060636 0.001200 NO Predicted change in Energy=-2.466517D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759007 0.670241 -0.493866 2 1 0 -3.636452 1.178833 -0.118047 3 1 0 -2.272242 1.205484 -1.298432 4 6 0 -2.328585 -0.492081 -0.017805 5 1 0 -1.450075 -1.002031 -0.394664 6 1 0 -2.819752 -1.024528 0.785742 7 6 0 1.146394 -1.627150 0.421651 8 1 0 0.653309 -1.384079 1.349831 9 1 0 1.084064 -2.675742 0.170701 10 6 0 1.781102 -0.727626 -0.331501 11 1 0 2.280117 -1.013146 -1.262039 12 6 0 1.896274 0.700177 0.003105 13 1 0 2.900608 1.112795 -0.127893 14 6 0 0.881757 1.457244 0.418397 15 1 0 -0.123842 1.084491 0.551869 16 1 0 0.981137 2.507247 0.651018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081580 0.000000 3 H 1.082012 1.804186 0.000000 4 C 1.327739 2.124269 2.127182 0.000000 5 H 2.125944 3.100472 2.523069 1.083444 0.000000 6 H 2.124460 2.517664 3.101048 1.081866 1.808281 7 C 4.622589 5.571394 4.761257 3.681981 2.792632 8 H 4.389003 5.208189 4.719955 3.399674 2.759248 9 H 5.138720 6.101179 5.337326 4.055870 3.089143 10 C 4.753207 5.747176 4.593633 4.128367 3.243423 11 H 5.368114 6.412431 5.064348 4.802058 3.829725 12 C 4.681828 5.554714 4.396119 4.389915 3.775418 13 H 5.688675 6.537401 5.304444 5.471033 4.844801 14 C 3.834939 4.558454 3.599805 3.781063 3.485189 15 H 2.865180 3.577166 2.837935 2.769657 2.647337 16 H 4.321346 4.866033 4.009915 4.516365 4.395370 6 7 8 9 10 6 H 0.000000 7 C 4.028155 0.000000 8 H 3.536895 1.078765 0.000000 9 H 4.283055 1.080002 1.801191 0.000000 10 C 4.743863 1.333880 2.128315 2.129137 0.000000 11 H 5.495653 2.120647 3.099348 2.499502 1.093819 12 C 5.082129 2.480716 2.775384 3.476291 1.471002 13 H 6.174577 3.299480 3.669932 4.212125 2.163769 14 C 4.471611 3.095728 2.998812 4.145341 2.478875 15 H 3.430829 2.997241 2.708236 3.967830 2.773611 16 H 5.190217 4.144051 3.967144 5.206215 3.474146 11 12 13 14 15 11 H 0.000000 12 C 2.164117 0.000000 13 H 2.488156 1.093664 0.000000 14 C 3.298803 1.332239 2.119631 0.000000 15 H 3.670063 2.128311 3.100028 1.080736 0.000000 16 H 4.211924 2.126680 2.497111 1.080045 1.804175 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 -2.863796 0.414024 -0.316414 2 1 0 -3.760327 0.828900 0.123958 3 1 0 -2.479988 1.009413 -1.134309 4 6 0 -2.297534 -0.711331 0.102888 5 1 0 -1.399882 -1.127436 -0.338619 6 1 0 -2.686043 -1.304337 0.920101 7 6 0 1.289184 -1.518423 0.305469 8 1 0 0.833565 -1.342309 1.267305 9 1 0 1.310335 -2.562889 0.031520 10 6 0 1.788930 -0.547416 -0.460452 11 1 0 2.254286 -0.765163 -1.426096 12 6 0 1.789802 0.877804 -0.096316 13 1 0 2.740925 1.386901 -0.275999 14 6 0 0.736149 1.526099 0.398042 15 1 0 -0.219826 1.056506 0.581303 16 1 0 0.750551 2.575875 0.651534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4388916 1.5588363 1.2311334 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 130.2308304866 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001186 0.002444 0.000966 Ang= 0.33 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) = 0.706363382685E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0034 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 -0.000167798 -0.000305734 0.000218612 2 1 -0.000034836 0.000149530 -0.000041736 3 1 0.000122805 -0.000225881 0.000110834 4 6 -0.000090104 0.000531779 -0.000234416 5 1 -0.000017173 -0.000086162 0.000166971 6 1 0.000258181 -0.000095066 -0.000202551 7 6 0.000671713 0.000312380 -0.000997796 8 1 -0.000605763 0.000509952 0.001140220 9 1 0.000141277 0.000078544 -0.000343407 10 6 -0.000252560 -0.000642749 0.000124113 11 1 0.000001443 -0.000029510 -0.000088712 12 6 0.001039887 -0.000685735 -0.000220753 13 1 0.000148021 0.000007253 -0.000082356 14 6 -0.000120414 0.000701084 0.000430248 15 1 -0.001169474 -0.000291843 0.000103062 16 1 0.000074796 0.000072157 -0.000082334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169474 RMS 0.000425469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001224644 RMS 0.000240372 Search for a local minimum. Step number 64 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 58 59 60 61 62 63 64 DE= 2.70D-05 DEPred=-2.47D-05 R=-1.09D+00 Trust test=-1.09D+00 RLast= 5.11D-01 DXMaxT set to 4.98D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 ITU= 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00001 0.00021 0.00035 0.00081 0.00150 Eigenvalues --- 0.00539 0.00837 0.01166 0.01241 0.01408 Eigenvalues --- 0.01572 0.01850 0.01945 0.02050 0.02428 Eigenvalues --- 0.02774 0.03321 0.03523 0.03863 0.04326 Eigenvalues --- 0.05083 0.05664 0.06472 0.07692 0.08211 Eigenvalues --- 0.10466 0.10704 0.11100 0.21514 0.25092 Eigenvalues --- 0.26226 0.26345 0.26829 0.27209 0.27440 Eigenvalues --- 0.27751 0.27948 0.31568 0.42354 0.68654 Eigenvalues --- 0.81211 1.01073 Eigenvalue 1 is 5.57D-06 Eigenvector: D26 D25 D28 D24 D20 1 0.37762 0.32943 0.26906 0.22963 0.22536 D27 D29 R9 A23 R10 1 0.22087 -0.21482 -0.20801 0.20484 -0.19900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-8.51934232D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10813 0.71330 -0.86044 1.01920 -0.98020 Iteration 1 RMS(Cart)= 0.09876387 RMS(Int)= 0.01996303 Iteration 2 RMS(Cart)= 0.01859474 RMS(Int)= 0.00225759 Iteration 3 RMS(Cart)= 0.00030111 RMS(Int)= 0.00223817 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00223817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04389 0.00008 -0.00003 -0.00008 -0.00011 2.04378 R2 2.04471 -0.00014 -0.00011 0.00001 -0.00010 2.04461 R3 2.50906 -0.00035 -0.00069 0.00033 -0.00117 2.50789 R4 7.24699 0.00025 0.02838 -0.01307 0.01547 7.26245 R5 5.41441 -0.00041 0.11273 0.00922 0.12338 5.53779 R6 2.04741 -0.00003 0.00047 0.00027 0.00075 2.04816 R7 2.04443 -0.00020 0.00041 -0.00072 0.00036 2.04479 R8 6.95793 0.00026 -0.06400 -0.03513 -0.10120 6.85673 R9 6.42445 0.00003 0.18500 -0.01397 0.16779 6.59224 R10 6.68376 -0.00017 0.16911 -0.00228 0.16925 6.85301 R11 2.03857 0.00121 0.00460 0.00093 0.00871 2.04728 R12 2.04091 0.00000 0.00006 -0.00011 -0.00005 2.04086 R13 2.52067 -0.00076 -0.00069 -0.00021 -0.00137 2.51930 R14 2.06702 0.00008 -0.00001 -0.00001 -0.00002 2.06699 R15 2.77979 -0.00014 0.00002 -0.00054 -0.00054 2.77925 R16 2.06672 0.00015 0.00003 -0.00001 0.00002 2.06675 R17 2.51757 0.00122 0.00118 0.00016 0.00258 2.52014 R18 2.04229 0.00082 0.00104 0.00309 0.00520 2.04749 R19 2.04099 0.00006 0.00007 0.00000 0.00008 2.04106 A1 1.97222 0.00006 0.00578 -0.00441 0.00844 1.98065 A2 2.15322 0.00016 -0.00180 0.00239 -0.00214 2.15108 A3 2.20313 0.00005 0.11650 0.01582 0.13248 2.33561 A4 2.15475 -0.00003 0.08331 0.00867 0.09230 2.24705 A5 2.15774 -0.00022 -0.00397 0.00203 -0.00629 2.15145 A6 1.21139 -0.00009 -0.06955 -0.02193 -0.08621 1.12518 A7 1.35525 0.00000 -0.05047 -0.01392 -0.06361 1.29164 A8 1.35574 -0.00011 -0.02820 0.00816 -0.02318 1.33256 A9 1.26354 -0.00011 -0.02164 0.00738 -0.01517 1.24837 A10 2.15337 0.00011 0.00410 -0.00659 -0.00068 2.15269 A11 2.15313 -0.00003 0.00205 0.00189 0.00554 2.15867 A12 2.23778 0.00006 0.06357 -0.00030 0.06108 2.29886 A13 2.28931 0.00004 0.01278 -0.01470 -0.00499 2.28432 A14 1.97668 -0.00008 -0.00616 0.00470 -0.00486 1.97182 A15 0.51793 -0.00016 -0.03344 0.00322 -0.02522 0.49271 A16 0.80269 0.00002 -0.01319 0.00917 -0.00689 0.79580 A17 1.76003 0.00003 -0.03986 -0.00233 -0.04494 1.71509 A18 1.78965 -0.00007 -0.02879 -0.00778 -0.03720 1.75245 A19 1.74549 0.00024 -0.07934 -0.00165 -0.08163 1.66386 A20 1.97395 0.00017 0.00285 -0.00027 0.00483 1.97877 A21 2.15479 0.00013 -0.00186 0.00158 -0.00195 2.15284 A22 2.15438 -0.00030 -0.00096 -0.00130 -0.00283 2.15155 A23 1.91189 -0.00018 -0.17170 -0.02181 -0.19543 1.71646 A24 2.11929 0.00005 0.00124 0.00038 0.00190 2.12119 A25 2.16927 -0.00014 -0.00176 -0.00147 -0.00381 2.16546 A26 1.99452 0.00008 0.00053 0.00110 0.00193 1.99645 A27 1.99419 0.00001 0.00036 0.00093 0.00209 1.99628 A28 2.16864 -0.00015 -0.00127 -0.00080 -0.00370 2.16494 A29 2.12029 0.00015 0.00091 -0.00012 0.00160 2.12189 A30 2.13197 -0.00007 -0.04987 -0.01035 -0.06051 2.07146 A31 1.91570 0.00012 0.01597 0.00055 0.01622 1.93191 A32 2.15444 0.00012 0.00068 0.00086 0.00230 2.15674 A33 2.15260 -0.00009 -0.00060 -0.00058 -0.00219 2.15041 A34 1.97614 -0.00003 -0.00009 -0.00028 -0.00014 1.97599 D1 3.14077 0.00004 -0.00103 0.00075 0.00025 3.14102 D2 -0.00147 0.00002 -0.00107 -0.00035 -0.00043 -0.00190 D3 -2.50818 -0.00011 -0.04159 0.00198 -0.03580 -2.54399 D4 -2.12918 0.00014 -0.01327 0.00563 -0.01058 -2.13976 D5 0.00267 0.00000 -0.00065 0.00126 0.00086 0.00353 D6 -3.13957 -0.00002 -0.00068 0.00016 0.00018 -3.13939 D7 0.63691 -0.00015 -0.04120 0.00249 -0.03520 0.60171 D8 1.01591 0.00010 -0.01288 0.00615 -0.00998 1.00593 D9 -0.95225 0.00006 0.12155 0.02577 0.14622 -0.80603 D10 2.18869 0.00004 0.12152 0.02467 0.14555 2.33424 D11 -0.31801 -0.00009 0.08100 0.02700 0.11017 -0.20785 D12 0.06099 0.00016 0.10932 0.03066 0.13539 0.19638 D13 -1.06684 -0.00006 0.08656 0.01539 0.10201 -0.96483 D14 2.07410 -0.00008 0.08652 0.01429 0.10133 2.17543 D15 -0.43261 -0.00021 0.04600 0.01662 0.06595 -0.36665 D16 -0.05360 0.00004 0.07433 0.02027 0.09117 0.03757 D17 3.03127 0.00013 -0.04123 0.00278 -0.03527 2.99600 D18 -0.52431 0.00002 -0.11129 -0.02149 -0.12864 -0.65296 D19 -1.43653 0.00014 -0.10016 -0.02051 -0.12558 -1.56211 D20 1.29106 0.00004 -0.17022 -0.04478 -0.21895 1.07211 D21 0.89250 0.00000 -0.03951 -0.00947 -0.04836 0.84414 D22 -2.66309 -0.00010 -0.10957 -0.03374 -0.14173 -2.80482 D23 -2.49823 0.00013 -0.13280 -0.04652 -0.18039 -2.67862 D24 -0.26826 -0.00012 -0.17221 -0.05171 -0.22402 -0.49229 D25 -0.89479 0.00016 -0.25766 -0.05780 -0.31707 -1.21185 D26 1.33518 -0.00009 -0.29706 -0.06300 -0.36070 0.97448 D27 1.17198 0.00005 -0.16896 -0.04566 -0.21468 0.95730 D28 -2.88124 -0.00020 -0.20837 -0.05085 -0.25831 -3.13955 D29 0.78120 0.00012 0.16538 0.04648 0.20838 0.98958 D30 -1.42462 0.00017 0.01385 0.01519 0.02511 -1.39951 D31 1.72944 0.00023 0.01167 0.01397 0.02010 1.74954 D32 -1.96002 0.00011 0.09475 0.01150 0.10567 -1.85435 D33 1.19832 0.00015 0.09437 0.01109 0.10333 1.30165 D34 3.12921 0.00001 0.00094 0.00097 0.00264 3.13185 D35 0.00436 0.00004 0.00056 0.00055 0.00030 0.00467 D36 0.00136 0.00008 -0.00149 -0.00039 -0.00291 -0.00156 D37 -3.12349 0.00011 -0.00187 -0.00081 -0.00525 -3.12875 D38 2.34673 0.00006 -0.01375 0.02176 0.00922 2.35595 D39 -0.80717 0.00001 -0.01378 0.02199 0.00895 -0.79822 D40 -0.77919 0.00009 -0.01412 0.02137 0.00702 -0.77217 D41 2.35010 0.00005 -0.01414 0.02160 0.00676 2.35686 D42 -0.45956 0.00002 -0.07724 -0.02758 -0.10271 -0.56227 D43 0.00534 0.00008 -0.00220 -0.00113 -0.00390 0.00144 D44 -3.13087 0.00009 0.00028 0.00019 0.00134 -3.12953 D45 2.66888 -0.00002 -0.07727 -0.02733 -0.10299 2.56588 D46 3.13378 0.00003 -0.00223 -0.00088 -0.00418 3.12959 D47 -0.00244 0.00005 0.00025 0.00044 0.00106 -0.00138 Item Value Threshold Converged? Maximum Force 0.001225 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.432506 0.001800 NO RMS Displacement 0.110760 0.001200 NO Predicted change in Energy=-4.480548D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.750746 0.682488 -0.479278 2 1 0 -3.706047 1.060313 -0.141144 3 1 0 -2.233412 1.356179 -1.149458 4 6 0 -2.262595 -0.495426 -0.111217 5 1 0 -1.305723 -0.875740 -0.449544 6 1 0 -2.774963 -1.175120 0.556870 7 6 0 1.132678 -1.614922 0.508720 8 1 0 0.730090 -1.332293 1.473989 9 1 0 1.032787 -2.668758 0.294711 10 6 0 1.703488 -0.749281 -0.329221 11 1 0 2.108534 -1.068914 -1.293682 12 6 0 1.862654 0.685738 -0.049230 13 1 0 2.850767 1.086310 -0.292745 14 6 0 0.897221 1.461416 0.445500 15 1 0 -0.095541 1.101347 0.687817 16 1 0 1.025614 2.516791 0.635979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081520 0.000000 3 H 1.081959 1.809112 0.000000 4 C 1.327118 2.122445 2.123025 0.000000 5 H 2.125335 3.099188 2.516336 1.083840 0.000000 6 H 2.127180 2.520178 3.100372 1.082056 1.805869 7 C 4.619006 5.567088 4.786183 3.628425 2.722215 8 H 4.471108 5.292686 4.784631 3.488465 2.837772 9 H 5.113221 6.045865 5.380873 3.968336 3.039318 10 C 4.681098 5.707283 4.539265 3.980174 3.014269 11 H 5.229078 6.298516 4.975376 4.564415 3.522362 12 C 4.633402 5.582042 4.293920 4.291465 3.554867 13 H 5.619147 6.558618 5.162912 5.355494 4.598982 14 C 3.843124 4.657801 3.515085 3.758138 3.334121 15 H 2.930472 3.704675 2.830373 2.807893 2.582053 16 H 4.343887 5.011373 3.893077 4.521512 4.257083 6 7 8 9 10 6 H 0.000000 7 C 3.932608 0.000000 8 H 3.626459 1.083375 0.000000 9 H 4.098614 1.079976 1.807888 0.000000 10 C 4.585087 1.333156 2.130487 2.126857 0.000000 11 H 5.223444 2.121102 3.103140 2.497945 1.093806 12 C 5.033651 2.477340 2.770442 3.472696 1.470718 13 H 6.122479 3.300126 3.669913 4.213157 2.164942 14 C 4.522019 3.085983 2.981699 4.135148 2.477386 15 H 3.518345 2.986421 2.687440 3.954914 2.774112 16 H 5.299136 4.135059 3.950322 5.196771 3.472514 11 12 13 14 15 11 H 0.000000 12 C 2.165161 0.000000 13 H 2.489533 1.093675 0.000000 14 C 3.300697 1.333602 2.121804 0.000000 15 H 3.673461 2.133189 3.105231 1.083487 0.000000 16 H 4.213500 2.126712 2.497997 1.080085 1.806421 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 -2.857705 0.417974 -0.258312 2 1 0 -3.817324 0.687903 0.161160 3 1 0 -2.460728 1.159481 -0.938908 4 6 0 -2.230167 -0.715176 0.030493 5 1 0 -1.268759 -0.987417 -0.389374 6 1 0 -2.621785 -1.462093 0.708428 7 6 0 1.295432 -1.505546 0.363568 8 1 0 0.940746 -1.293058 1.364941 9 1 0 1.283533 -2.557395 0.118983 10 6 0 1.714054 -0.562878 -0.481083 11 1 0 2.074867 -0.811943 -1.483177 12 6 0 1.752364 0.872093 -0.161082 13 1 0 2.675346 1.376827 -0.460199 14 6 0 0.755454 1.532107 0.429721 15 1 0 -0.176202 1.067221 0.729456 16 1 0 0.793717 2.589036 0.648860 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4026773 1.6025525 1.2600526 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 130.6220871877 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001694 -0.004184 -0.000903 Ang= -0.53 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) = 0.706036279826E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0034 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 -0.000292409 -0.000291141 0.000166933 2 1 0.000075971 0.000514106 -0.000281256 3 1 -0.000320036 0.000253465 0.000109434 4 6 0.000417824 -0.000711014 0.000246178 5 1 0.000052753 -0.000123557 0.000041186 6 1 0.000048026 0.000349909 -0.000266725 7 6 -0.000650819 -0.000021586 0.000806711 8 1 0.000413693 -0.000350517 -0.000798868 9 1 0.000051480 -0.000022027 0.000163858 10 6 0.000156276 0.000135420 -0.000243898 11 1 0.000046952 -0.000021983 0.000014171 12 6 -0.000497927 0.000331813 0.000274521 13 1 -0.000062885 0.000010420 0.000033049 14 6 0.000121907 -0.000101971 -0.000228594 15 1 0.000460272 0.000054562 -0.000081035 16 1 -0.000021079 -0.000005901 0.000044334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806711 RMS 0.000308367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000883484 RMS 0.000160473 Search for a local minimum. Step number 65 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 63 64 65 DE= -3.27D-05 DEPred=-4.48D-05 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 9.51D-01 DXNew= 8.3821D-01 2.8537D+00 Trust test= 7.30D-01 RLast= 9.51D-01 DXMaxT set to 8.38D-01 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 ITU= 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00002 0.00014 0.00038 0.00073 0.00144 Eigenvalues --- 0.00529 0.00661 0.01085 0.01164 0.01406 Eigenvalues --- 0.01576 0.01850 0.01960 0.02048 0.02449 Eigenvalues --- 0.02759 0.03288 0.03461 0.03738 0.04172 Eigenvalues --- 0.04991 0.05609 0.06304 0.07603 0.08237 Eigenvalues --- 0.10115 0.10661 0.10935 0.21641 0.24063 Eigenvalues --- 0.26100 0.26332 0.26704 0.27210 0.27342 Eigenvalues --- 0.27638 0.27930 0.31826 0.42657 0.67688 Eigenvalues --- 0.80249 0.95319 Eigenvalue 1 is 1.85D-05 Eigenvector: D26 R9 D25 R10 A23 1 -0.35643 0.34299 -0.31093 0.26763 -0.24945 D24 D28 R5 D20 D23 1 -0.22778 -0.21901 0.20775 -0.20416 -0.18228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-4.90052475D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51149 1.17691 0.18113 -0.85601 -0.01353 Iteration 1 RMS(Cart)= 0.05082751 RMS(Int)= 0.00180881 Iteration 2 RMS(Cart)= 0.00178063 RMS(Int)= 0.00081004 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00081003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04378 0.00002 0.00007 -0.00011 -0.00004 2.04374 R2 2.04461 -0.00006 0.00008 -0.00005 0.00003 2.04464 R3 2.50789 0.00059 0.00040 -0.00001 0.00074 2.50863 R4 7.26245 -0.00003 -0.00555 0.00468 -0.00081 7.26165 R5 5.53779 0.00016 -0.05242 -0.01019 -0.06330 5.47449 R6 2.04816 0.00008 -0.00029 0.00021 -0.00008 2.04808 R7 2.04479 -0.00038 -0.00012 -0.00122 -0.00149 2.04330 R8 6.85673 -0.00015 0.04916 -0.00272 0.04767 6.90440 R9 6.59224 -0.00003 -0.06550 -0.01731 -0.08171 6.51054 R10 6.85301 0.00004 -0.07471 0.00975 -0.06609 6.78693 R11 2.04728 -0.00088 -0.00291 0.00009 -0.00430 2.04298 R12 2.04086 -0.00002 0.00003 0.00000 0.00003 2.04089 R13 2.51930 0.00039 0.00094 -0.00053 0.00059 2.51989 R14 2.06699 0.00001 0.00006 -0.00007 0.00000 2.06699 R15 2.77925 0.00025 0.00025 0.00008 0.00030 2.77956 R16 2.06675 -0.00006 0.00000 0.00003 0.00003 2.06677 R17 2.52014 -0.00045 -0.00145 0.00027 -0.00172 2.51843 R18 2.04749 -0.00032 -0.00185 -0.00021 -0.00266 2.04483 R19 2.04106 0.00000 -0.00001 -0.00001 -0.00003 2.04104 A1 1.98065 -0.00035 -0.00366 -0.00170 -0.00727 1.97338 A2 2.15108 0.00024 0.00147 0.00190 0.00399 2.15507 A3 2.33561 -0.00007 -0.05314 0.00918 -0.04410 2.29151 A4 2.24705 0.00001 -0.03532 0.01292 -0.02262 2.22443 A5 2.15145 0.00011 0.00219 -0.00019 0.00328 2.15473 A6 1.12518 0.00010 0.03942 -0.01366 0.02415 1.14933 A7 1.29164 0.00005 0.02981 -0.01735 0.01248 1.30413 A8 1.33256 -0.00003 0.00478 0.00451 0.01059 1.34315 A9 1.24837 -0.00003 0.00055 0.00570 0.00670 1.25508 A10 2.15269 0.00008 0.00155 0.00099 0.00227 2.15496 A11 2.15867 -0.00011 -0.00165 -0.00131 -0.00385 2.15482 A12 2.29886 0.00006 -0.02137 -0.00493 -0.02588 2.27298 A13 2.28432 0.00006 0.00850 -0.00349 0.00608 2.29040 A14 1.97182 0.00004 0.00010 0.00033 0.00158 1.97340 A15 0.49271 0.00003 0.00688 -0.01300 -0.00782 0.48489 A16 0.79580 -0.00010 -0.00079 -0.01280 -0.01247 0.78333 A17 1.71509 0.00003 0.01566 0.01181 0.02868 1.74376 A18 1.75245 0.00009 0.01848 -0.00197 0.01677 1.76923 A19 1.66386 -0.00013 0.03214 0.00885 0.04158 1.70543 A20 1.97877 -0.00005 -0.00174 0.00150 -0.00140 1.97737 A21 2.15284 -0.00006 0.00141 -0.00085 0.00123 2.15408 A22 2.15155 0.00011 0.00032 -0.00066 0.00014 2.15169 A23 1.71646 0.00004 0.08404 0.00509 0.08966 1.80611 A24 2.12119 -0.00001 -0.00091 -0.00006 -0.00119 2.12000 A25 2.16546 0.00000 0.00201 0.00019 0.00263 2.16809 A26 1.99645 0.00001 -0.00111 -0.00012 -0.00145 1.99500 A27 1.99628 -0.00005 -0.00051 -0.00022 -0.00104 1.99524 A28 2.16494 0.00018 0.00081 0.00011 0.00153 2.16648 A29 2.12189 -0.00013 -0.00030 0.00011 -0.00049 2.12140 A30 2.07146 0.00001 0.02830 0.00446 0.03278 2.10425 A31 1.93191 -0.00004 -0.00892 0.00125 -0.00754 1.92437 A32 2.15674 -0.00010 -0.00069 -0.00119 -0.00219 2.15454 A33 2.15041 0.00005 0.00060 0.00125 0.00216 2.15257 A34 1.97599 0.00005 0.00010 -0.00005 0.00006 1.97605 D1 3.14102 0.00002 0.00002 0.00044 0.00027 3.14129 D2 -0.00190 0.00005 -0.00097 0.00196 0.00068 -0.00122 D3 -2.54399 0.00011 0.01127 -0.01577 -0.00606 -2.55005 D4 -2.13976 -0.00004 0.00188 -0.01694 -0.01376 -2.15353 D5 0.00353 -0.00001 -0.00015 -0.00029 -0.00051 0.00301 D6 -3.13939 0.00002 -0.00114 0.00123 -0.00011 -3.13950 D7 0.60171 0.00007 0.01110 -0.01650 -0.00684 0.59486 D8 1.00593 -0.00008 0.00171 -0.01767 -0.01455 0.99139 D9 -0.80603 -0.00002 -0.06140 0.01534 -0.04569 -0.85172 D10 2.33424 0.00000 -0.06239 0.01686 -0.04528 2.28896 D11 -0.20785 0.00006 -0.05015 -0.00086 -0.05202 -0.25987 D12 0.19638 -0.00009 -0.05955 -0.00203 -0.05972 0.13666 D13 -0.96483 0.00004 -0.04194 0.01922 -0.02282 -0.98766 D14 2.17543 0.00006 -0.04293 0.02074 -0.02241 2.15302 D15 -0.36665 0.00012 -0.03069 0.00301 -0.02915 -0.39580 D16 0.03757 -0.00003 -0.04009 0.00184 -0.03685 0.00072 D17 2.99600 0.00019 0.01516 0.00308 0.01740 3.01340 D18 -0.65296 0.00025 0.05500 0.01583 0.06969 -0.58326 D19 -1.56211 -0.00020 0.05501 -0.01467 0.04177 -1.52035 D20 1.07211 -0.00014 0.09486 -0.00191 0.09406 1.16618 D21 0.84414 -0.00010 0.02323 -0.00721 0.01596 0.86010 D22 -2.80482 -0.00004 0.06308 0.00554 0.06825 -2.73657 D23 -2.67862 -0.00010 0.08330 0.00509 0.08916 -2.58946 D24 -0.49229 -0.00001 0.10076 0.00650 0.10728 -0.38500 D25 -1.21185 0.00000 0.13351 0.00296 0.13715 -1.07470 D26 0.97448 0.00009 0.15097 0.00436 0.15528 1.12976 D27 0.95730 -0.00002 0.09498 -0.00749 0.08766 1.04496 D28 -3.13955 0.00008 0.11244 -0.00608 0.10578 -3.03377 D29 0.98958 -0.00005 -0.09204 0.00719 -0.08377 0.90581 D30 -1.39951 -0.00020 -0.01424 0.00628 -0.00660 -1.40611 D31 1.74954 -0.00015 -0.01273 0.00713 -0.00352 1.74601 D32 -1.85435 -0.00008 -0.04586 -0.00366 -0.04935 -1.90369 D33 1.30165 -0.00010 -0.04510 -0.00386 -0.04821 1.25344 D34 3.13185 -0.00008 -0.00044 -0.00092 -0.00173 3.13013 D35 0.00467 -0.00009 0.00032 -0.00112 -0.00059 0.00408 D36 -0.00156 -0.00003 0.00123 0.00001 0.00166 0.00010 D37 -3.12875 -0.00005 0.00199 -0.00020 0.00279 -3.12595 D38 2.35595 -0.00002 -0.00615 -0.00345 -0.01008 2.34587 D39 -0.79822 -0.00004 -0.00597 -0.00379 -0.01013 -0.80835 D40 -0.77217 -0.00004 -0.00543 -0.00365 -0.00901 -0.78118 D41 2.35686 -0.00005 -0.00525 -0.00398 -0.00907 2.34779 D42 -0.56227 0.00003 0.04318 0.01485 0.05727 -0.50500 D43 0.00144 -0.00002 0.00124 0.00229 0.00377 0.00521 D44 -3.12953 -0.00001 -0.00096 0.00023 -0.00091 -3.13045 D45 2.56588 0.00001 0.04337 0.01449 0.05721 2.62309 D46 3.12959 -0.00004 0.00143 0.00193 0.00371 3.13330 D47 -0.00138 -0.00002 -0.00076 -0.00013 -0.00098 -0.00236 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.190665 0.001800 NO RMS Displacement 0.050621 0.001200 NO Predicted change in Energy=-1.427292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758670 0.677220 -0.482183 2 1 0 -3.688392 1.108913 -0.137365 3 1 0 -2.245951 1.297261 -1.205607 4 6 0 -2.295767 -0.494507 -0.063776 5 1 0 -1.364190 -0.927153 -0.409599 6 1 0 -2.809005 -1.115077 0.657765 7 6 0 1.138864 -1.621400 0.467799 8 1 0 0.692983 -1.357708 1.416712 9 1 0 1.056494 -2.672702 0.234641 10 6 0 1.742043 -0.739883 -0.330476 11 1 0 2.192141 -1.043910 -1.279891 12 6 0 1.882597 0.692021 -0.024900 13 1 0 2.881899 1.096093 -0.210038 14 6 0 0.891978 1.461153 0.425858 15 1 0 -0.109272 1.095641 0.612390 16 1 0 1.007055 2.514168 0.636738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081500 0.000000 3 H 1.081976 1.804786 0.000000 4 C 1.327512 2.125035 2.125251 0.000000 5 H 2.126936 3.101869 2.521735 1.083795 0.000000 6 H 2.124699 2.520255 3.099768 1.081269 1.806121 7 C 4.623515 5.578820 4.772404 3.653649 2.741730 8 H 4.434032 5.262682 4.750026 3.445227 2.784376 9 H 5.127504 6.078894 5.361070 4.008896 3.053146 10 C 4.720976 5.739770 4.562883 4.054041 3.112878 11 H 5.301807 6.365586 5.018293 4.682104 3.663131 12 C 4.663763 5.587698 4.336507 4.343741 3.648471 13 H 5.662644 6.570705 5.227473 5.418453 4.707719 14 C 3.842697 4.628292 3.540500 3.771746 3.390028 15 H 2.896977 3.656831 2.812679 2.786850 2.590555 16 H 4.336709 4.961976 3.931558 4.522331 4.308168 6 7 8 9 10 6 H 0.000000 7 C 3.984736 0.000000 8 H 3.591488 1.081101 0.000000 9 H 4.188952 1.079992 1.805170 0.000000 10 C 4.672197 1.333469 2.129531 2.127234 0.000000 11 H 5.363864 2.120686 3.101228 2.497292 1.093805 12 C 5.073733 2.479478 2.773954 3.474359 1.470879 13 H 6.166745 3.298849 3.668625 4.211135 2.164391 14 C 4.515310 3.092709 2.994557 4.141545 2.477744 15 H 3.489684 2.993503 2.703603 3.962589 2.772275 16 H 5.266325 4.141115 3.962124 5.202667 3.473407 11 12 13 14 15 11 H 0.000000 12 C 2.164319 0.000000 13 H 2.489973 1.093689 0.000000 14 C 3.297779 1.332693 2.120711 0.000000 15 H 3.668093 2.129927 3.102175 1.082079 0.000000 16 H 4.211628 2.127100 2.498600 1.080071 1.805269 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 -2.864075 0.418442 -0.284121 2 1 0 -3.805432 0.747672 0.134325 3 1 0 -2.462992 1.105151 -1.017767 4 6 0 -2.264054 -0.713476 0.063765 5 1 0 -1.320831 -1.043444 -0.355835 6 1 0 -2.665729 -1.400711 0.795549 7 6 0 1.290615 -1.513641 0.334344 8 1 0 0.886599 -1.320815 1.318401 9 1 0 1.293634 -2.561188 0.071631 10 6 0 1.751477 -0.555922 -0.470964 11 1 0 2.163505 -0.788449 -1.457155 12 6 0 1.774726 0.873968 -0.126929 13 1 0 2.716021 1.378621 -0.362395 14 6 0 0.747764 1.530050 0.412493 15 1 0 -0.199059 1.063529 0.650777 16 1 0 0.775562 2.583105 0.650937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4231919 1.5791103 1.2435194 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 130.4214019217 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000080 0.002232 0.000740 Ang= 0.27 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) = 0.706023377428E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0034 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 0.000031163 -0.000218147 0.000018873 2 1 -0.000005595 0.000071445 -0.000024751 3 1 0.000022044 -0.000024568 0.000036251 4 6 0.000035421 0.000212523 -0.000076390 5 1 -0.000065590 0.000050008 0.000010961 6 1 -0.000005041 -0.000122495 0.000033795 7 6 0.000016339 0.000154129 -0.000133746 8 1 -0.000042474 0.000068103 0.000147237 9 1 0.000021582 -0.000017757 -0.000008618 10 6 0.000007817 -0.000201387 -0.000098423 11 1 0.000033276 -0.000037272 -0.000071640 12 6 0.000466607 -0.000267983 -0.000070300 13 1 0.000035301 0.000003983 -0.000049563 14 6 -0.000174039 0.000368194 0.000322931 15 1 -0.000435832 -0.000048698 0.000041243 16 1 0.000059023 0.000009922 -0.000077860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466607 RMS 0.000146717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592681 RMS 0.000083769 Search for a local minimum. Step number 66 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 DE= -1.29D-06 DEPred=-1.43D-05 R= 9.04D-02 Trust test= 9.04D-02 RLast= 4.11D-01 DXMaxT set to 4.19D-01 ITU= -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 ITU= 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00021 0.00042 0.00067 0.00158 Eigenvalues --- 0.00526 0.00789 0.01151 0.01177 0.01433 Eigenvalues --- 0.01535 0.01851 0.01949 0.01973 0.02492 Eigenvalues --- 0.02774 0.03268 0.03576 0.03742 0.04065 Eigenvalues --- 0.04440 0.05164 0.05827 0.07650 0.08269 Eigenvalues --- 0.09888 0.10666 0.10908 0.21958 0.24335 Eigenvalues --- 0.25922 0.26456 0.26656 0.27181 0.27312 Eigenvalues --- 0.27583 0.27937 0.33530 0.43264 0.67064 Eigenvalues --- 0.78164 0.94344 Eigenvalue 1 is 1.04D-05 Eigenvector: D26 R10 D25 R9 D28 1 -0.31828 0.31603 -0.28602 0.24147 -0.23465 D20 D27 D10 D9 D29 1 -0.20301 -0.20238 0.19780 0.19650 0.18145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-1.20084916D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10230 0.38817 -0.08275 -0.90233 0.49461 Iteration 1 RMS(Cart)= 0.00703764 RMS(Int)= 0.00056934 Iteration 2 RMS(Cart)= 0.00004146 RMS(Int)= 0.00056788 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04374 0.00003 -0.00001 0.00001 0.00000 2.04374 R2 2.04464 -0.00003 0.00001 -0.00002 -0.00001 2.04463 R3 2.50863 -0.00012 -0.00021 0.00029 0.00030 2.50894 R4 7.26165 0.00010 -0.00100 0.00698 0.00637 7.26801 R5 5.47449 -0.00015 -0.00727 0.00606 -0.00199 5.47250 R6 2.04808 -0.00008 0.00006 -0.00016 -0.00010 2.04797 R7 2.04330 0.00008 -0.00014 0.00037 0.00024 2.04354 R8 6.90440 0.00006 -0.00170 0.00123 0.00045 6.90485 R9 6.51054 0.00001 -0.02010 0.01055 -0.00880 6.50173 R10 6.78693 0.00000 -0.00415 0.01923 0.01416 6.80108 R11 2.04298 0.00018 0.00089 -0.00041 -0.00063 2.04235 R12 2.04089 0.00002 -0.00003 0.00014 0.00011 2.04100 R13 2.51989 -0.00009 -0.00015 0.00040 0.00032 2.52021 R14 2.06699 0.00009 -0.00001 0.00016 0.00015 2.06714 R15 2.77956 0.00004 -0.00002 0.00004 0.00002 2.77958 R16 2.06677 0.00004 0.00000 0.00008 0.00008 2.06686 R17 2.51843 0.00059 0.00022 0.00029 0.00022 2.51865 R18 2.04483 0.00027 0.00095 -0.00017 0.00011 2.04494 R19 2.04104 0.00000 0.00000 -0.00002 -0.00002 2.04102 A1 1.97338 -0.00001 -0.00059 -0.00014 -0.00150 1.97188 A2 2.15507 0.00005 0.00044 0.00163 0.00190 2.15697 A3 2.29151 -0.00002 0.00044 0.01041 0.01064 2.30216 A4 2.22443 -0.00006 0.00252 0.00969 0.01214 2.23657 A5 2.15473 -0.00004 0.00015 -0.00148 -0.00039 2.15434 A6 1.14933 -0.00001 -0.00474 -0.00980 -0.01561 1.13372 A7 1.30413 0.00000 -0.00775 -0.01076 -0.01841 1.28572 A8 1.34315 -0.00001 0.00464 -0.00132 0.00416 1.34731 A9 1.25508 0.00002 0.00585 0.00024 0.00620 1.26128 A10 2.15496 0.00004 -0.00170 0.00248 0.00029 2.15525 A11 2.15482 0.00000 0.00097 -0.00080 -0.00040 2.15442 A12 2.27298 0.00003 -0.00698 0.00269 -0.00392 2.26906 A13 2.29040 0.00002 -0.00616 0.00009 -0.00521 2.28519 A14 1.97340 -0.00004 0.00074 -0.00168 0.00011 1.97351 A15 0.48489 -0.00004 -0.00097 -0.00694 -0.00958 0.47531 A16 0.78333 -0.00001 -0.00378 -0.00662 -0.00959 0.77374 A17 1.74376 -0.00001 0.00614 0.00137 0.00830 1.75206 A18 1.76923 -0.00003 -0.00045 -0.00034 -0.00068 1.76854 A19 1.70543 0.00009 0.00756 -0.00219 0.00594 1.71137 A20 1.97737 0.00001 0.00025 0.00000 -0.00039 1.97698 A21 2.15408 0.00007 0.00067 -0.00056 0.00019 2.15427 A22 2.15169 -0.00007 -0.00092 0.00055 0.00017 2.15186 A23 1.80611 -0.00001 0.00924 -0.00808 0.00139 1.80750 A24 2.12000 0.00004 0.00002 0.00067 0.00056 2.12057 A25 2.16809 -0.00010 -0.00015 -0.00137 -0.00126 2.16683 A26 1.99500 0.00006 0.00013 0.00069 0.00069 1.99568 A27 1.99524 -0.00001 0.00046 -0.00074 -0.00060 1.99464 A28 2.16648 -0.00003 -0.00083 0.00143 0.00124 2.16772 A29 2.12140 0.00004 0.00037 -0.00069 -0.00065 2.12075 A30 2.10425 -0.00006 0.00285 -0.00182 0.00140 2.10565 A31 1.92437 0.00010 -0.00043 0.00229 0.00205 1.92642 A32 2.15454 0.00007 0.00017 0.00070 0.00069 2.15523 A33 2.15257 -0.00006 -0.00013 -0.00107 -0.00093 2.15165 A34 1.97605 -0.00002 -0.00004 0.00036 0.00023 1.97629 D1 3.14129 0.00000 0.00014 -0.00013 -0.00015 3.14114 D2 -0.00122 0.00000 0.00017 0.00024 0.00023 -0.00099 D3 -2.55005 -0.00004 -0.00315 -0.00810 -0.01226 -2.56230 D4 -2.15353 0.00001 -0.00744 -0.00751 -0.01397 -2.16750 D5 0.00301 -0.00001 0.00045 -0.00248 -0.00211 0.00090 D6 -3.13950 0.00000 0.00048 -0.00211 -0.00173 -3.14123 D7 0.59486 -0.00004 -0.00284 -0.01045 -0.01422 0.58065 D8 0.99139 0.00000 -0.00712 -0.00986 -0.01593 0.97545 D9 -0.85172 -0.00002 0.00400 0.01222 0.01635 -0.83537 D10 2.28896 -0.00001 0.00403 0.01259 0.01672 2.30568 D11 -0.25987 -0.00005 0.00071 0.00424 0.00424 -0.25563 D12 0.13666 -0.00001 -0.00357 0.00484 0.00252 0.13918 D13 -0.98766 -0.00006 0.00653 0.01171 0.01814 -0.96951 D14 2.15302 -0.00006 0.00657 0.01208 0.01852 2.17154 D15 -0.39580 -0.00010 0.00325 0.00374 0.00603 -0.38977 D16 0.00072 -0.00005 -0.00104 0.00434 0.00432 0.00504 D17 3.01340 0.00005 0.00243 -0.00017 0.00215 3.01555 D18 -0.58326 0.00000 0.00919 -0.00161 0.00718 -0.57608 D19 -1.52035 0.00004 -0.00545 -0.01141 -0.01607 -1.53642 D20 1.16618 -0.00001 0.00131 -0.01285 -0.01104 1.15513 D21 0.86010 -0.00001 -0.00307 -0.00434 -0.00761 0.85249 D22 -2.73657 -0.00006 0.00370 -0.00579 -0.00258 -2.73915 D23 -2.58946 0.00000 0.00106 -0.00766 -0.00600 -2.59547 D24 -0.38500 -0.00006 0.00404 -0.00795 -0.00395 -0.38896 D25 -1.07470 -0.00001 0.00635 -0.01368 -0.00672 -1.08142 D26 1.12976 -0.00006 0.00932 -0.01398 -0.00466 1.12510 D27 1.04496 -0.00003 -0.00114 -0.01390 -0.01506 1.02990 D28 -3.03377 -0.00009 0.00183 -0.01419 -0.01300 -3.04677 D29 0.90581 0.00005 0.00031 0.01218 0.01299 0.91880 D30 -1.40611 0.00006 0.00362 0.00019 0.00456 -1.40155 D31 1.74601 0.00010 0.00291 0.00225 0.00639 1.75240 D32 -1.90369 0.00003 -0.00580 0.00266 -0.00279 -1.90648 D33 1.25344 0.00004 -0.00630 0.00337 -0.00217 1.25127 D34 3.13013 0.00000 0.00058 -0.00146 -0.00118 3.12895 D35 0.00408 0.00001 0.00007 -0.00075 -0.00056 0.00351 D36 0.00010 0.00004 -0.00021 0.00081 0.00084 0.00094 D37 -3.12595 0.00005 -0.00071 0.00152 0.00146 -3.12449 D38 2.34587 0.00004 0.00277 -0.00105 0.00144 2.34731 D39 -0.80835 0.00001 0.00276 -0.00179 0.00077 -0.80757 D40 -0.78118 0.00005 0.00230 -0.00038 0.00202 -0.77917 D41 2.34779 0.00002 0.00229 -0.00113 0.00135 2.34914 D42 -0.50500 0.00005 0.00779 0.00015 0.00732 -0.49768 D43 0.00521 0.00000 0.00021 -0.00139 -0.00091 0.00430 D44 -3.13045 0.00006 -0.00004 0.00094 0.00073 -3.12972 D45 2.62309 0.00001 0.00777 -0.00065 0.00662 2.62971 D46 3.13330 -0.00003 0.00019 -0.00219 -0.00161 3.13169 D47 -0.00236 0.00003 -0.00006 0.00014 0.00002 -0.00234 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.033754 0.001800 NO RMS Displacement 0.007042 0.001200 NO Predicted change in Energy=-1.427665D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.760768 0.675934 -0.477109 2 1 0 -3.695420 1.104296 -0.141591 3 1 0 -2.239445 1.303530 -1.187745 4 6 0 -2.300211 -0.498222 -0.062427 5 1 0 -1.363528 -0.926174 -0.400029 6 1 0 -2.821346 -1.125698 0.647578 7 6 0 1.136970 -1.619474 0.466234 8 1 0 0.687931 -1.353977 1.412769 9 1 0 1.054962 -2.671312 0.235107 10 6 0 1.745094 -0.740048 -0.330875 11 1 0 2.199515 -1.045800 -1.277762 12 6 0 1.885727 0.691858 -0.025296 13 1 0 2.886147 1.094569 -0.207601 14 6 0 0.895006 1.463381 0.421479 15 1 0 -0.108106 1.100879 0.604179 16 1 0 1.012277 2.516385 0.631154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081500 0.000000 3 H 1.081970 1.803884 0.000000 4 C 1.327672 2.126250 2.125169 0.000000 5 H 2.127198 3.102793 2.521767 1.083741 0.000000 6 H 2.124728 2.521839 3.099705 1.081395 1.806245 7 C 4.620731 5.580356 4.762329 3.653889 2.735612 8 H 4.425574 5.260505 4.732288 3.440569 2.770873 9 H 5.125534 6.079741 5.355090 4.008495 3.049262 10 C 4.725376 5.747750 4.559275 4.061408 3.114957 11 H 5.311292 6.376838 5.023129 4.693018 3.671512 12 C 4.668437 5.597574 4.329258 4.351982 3.649125 13 H 5.668822 6.581906 5.222647 5.427373 4.709584 14 C 3.846066 4.638751 3.527030 3.780406 3.389076 15 H 2.895925 3.664016 2.791893 2.794068 2.587174 16 H 4.341818 4.975294 3.918305 4.532272 4.308017 6 7 8 9 10 6 H 0.000000 7 C 3.993115 0.000000 8 H 3.598979 1.080765 0.000000 9 H 4.193425 1.080050 1.804708 0.000000 10 C 4.685986 1.333637 2.129507 2.127533 0.000000 11 H 5.377951 2.121232 3.101422 2.498212 1.093882 12 C 5.090462 2.478809 2.772758 3.474031 1.470888 13 H 6.183558 3.298440 3.667852 4.210830 2.164029 14 C 4.534945 3.092660 2.993835 4.141981 2.478666 15 H 3.510157 2.994923 2.704406 3.964639 2.774470 16 H 5.287883 4.141023 3.961796 5.202968 3.473741 11 12 13 14 15 11 H 0.000000 12 C 2.164853 0.000000 13 H 2.489556 1.093733 0.000000 14 C 3.299265 1.332810 2.120473 0.000000 15 H 3.670837 2.130471 3.102351 1.082137 0.000000 16 H 4.212203 2.126673 2.497290 1.080061 1.805448 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 -2.864509 0.423337 -0.282377 2 1 0 -3.810862 0.750991 0.125915 3 1 0 -2.452311 1.117364 -1.002848 4 6 0 -2.269771 -0.712542 0.062266 5 1 0 -1.321577 -1.039535 -0.348218 6 1 0 -2.681835 -1.406413 0.782100 7 6 0 1.284599 -1.514685 0.334168 8 1 0 0.876316 -1.319702 1.315666 9 1 0 1.286179 -2.562713 0.073126 10 6 0 1.753761 -0.559384 -0.469496 11 1 0 2.171131 -0.793899 -1.453052 12 6 0 1.779811 0.870356 -0.125004 13 1 0 2.723935 1.371677 -0.356433 14 6 0 0.753036 1.531020 0.409448 15 1 0 -0.197495 1.069440 0.642806 16 1 0 0.784958 2.584172 0.646903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4245566 1.5765148 1.2410029 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 130.3966084319 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000046 0.000300 0.001012 Ang= 0.12 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) = 0.706011642057E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0034 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 0.000262229 -0.000253646 0.000098180 2 1 -0.000002602 -0.000099151 0.000038243 3 1 0.000030875 -0.000058829 -0.000059044 4 6 -0.000246080 0.000418672 -0.000069522 5 1 -0.000058001 0.000077619 0.000001964 6 1 0.000020661 -0.000108988 -0.000022571 7 6 0.000291107 0.000098803 -0.000364651 8 1 -0.000146567 0.000141985 0.000268055 9 1 -0.000006846 0.000019001 -0.000059693 10 6 -0.000173833 -0.000263905 0.000140472 11 1 -0.000028084 -0.000005470 0.000003035 12 6 0.000428511 -0.000173033 -0.000172610 13 1 0.000059404 0.000009518 -0.000011945 14 6 -0.000115019 0.000246408 0.000150282 15 1 -0.000339822 -0.000074966 0.000076114 16 1 0.000024068 0.000025982 -0.000016309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428511 RMS 0.000168464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448255 RMS 0.000089238 Search for a local minimum. Step number 67 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 DE= -1.17D-06 DEPred=-1.43D-06 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 7.11D-02 DXNew= 7.0485D-01 2.1327D-01 Trust test= 8.22D-01 RLast= 7.11D-02 DXMaxT set to 4.19D-01 ITU= 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 ITU= 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00013 0.00043 0.00066 0.00165 Eigenvalues --- 0.00508 0.00731 0.01168 0.01198 0.01414 Eigenvalues --- 0.01612 0.01851 0.01937 0.02050 0.02454 Eigenvalues --- 0.02742 0.03060 0.03501 0.03873 0.04195 Eigenvalues --- 0.04807 0.05114 0.05853 0.07636 0.08379 Eigenvalues --- 0.10228 0.10663 0.10960 0.21672 0.23977 Eigenvalues --- 0.26020 0.26163 0.26613 0.27228 0.27320 Eigenvalues --- 0.27576 0.27942 0.31670 0.42679 0.68419 Eigenvalues --- 0.81182 0.94319 Eigenvalue 1 is 1.73D-05 Eigenvector: D26 R9 R10 D25 A23 1 0.36295 -0.36232 -0.31250 0.30916 0.23213 D28 D20 R5 D24 D27 1 0.21816 0.19160 -0.18551 0.16522 0.16437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-1.32935042D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91231 -0.14487 0.44680 0.32417 -0.53842 Iteration 1 RMS(Cart)= 0.00640761 RMS(Int)= 0.00060556 Iteration 2 RMS(Cart)= 0.00003020 RMS(Int)= 0.00060504 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00060504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04374 -0.00003 0.00002 -0.00003 -0.00001 2.04373 R2 2.04463 0.00002 0.00002 0.00002 0.00003 2.04466 R3 2.50894 -0.00045 -0.00033 -0.00012 -0.00017 2.50877 R4 7.26801 0.00005 -0.00219 0.00485 0.00314 7.27115 R5 5.47250 -0.00011 0.00326 0.00485 0.00716 5.47966 R6 2.04797 -0.00008 0.00001 0.00000 0.00001 2.04799 R7 2.04354 0.00003 0.00031 -0.00048 -0.00022 2.04332 R8 6.90485 0.00007 -0.00442 -0.00576 -0.00919 6.89566 R9 6.50173 0.00002 -0.00078 0.01120 0.01115 6.51289 R10 6.80108 -0.00002 -0.00077 0.01535 0.01375 6.81483 R11 2.04235 0.00031 0.00149 -0.00005 0.00026 2.04261 R12 2.04100 -0.00001 -0.00003 -0.00001 -0.00003 2.04097 R13 2.52021 -0.00029 -0.00005 -0.00037 -0.00033 2.51988 R14 2.06714 -0.00001 0.00000 -0.00005 -0.00005 2.06709 R15 2.77958 0.00002 -0.00005 0.00020 0.00014 2.77972 R16 2.06686 0.00006 -0.00001 0.00000 -0.00002 2.06684 R17 2.51865 0.00043 0.00029 0.00029 0.00021 2.51886 R18 2.04494 0.00025 0.00112 -0.00025 0.00005 2.04499 R19 2.04102 0.00002 0.00001 -0.00001 0.00000 2.04103 A1 1.97188 0.00006 0.00115 -0.00010 0.00018 1.97206 A2 2.15697 -0.00005 -0.00066 0.00010 -0.00064 2.15633 A3 2.30216 0.00001 0.00173 0.00371 0.00525 2.30741 A4 2.23657 -0.00004 0.00037 0.00258 0.00286 2.23943 A5 2.15434 -0.00001 -0.00049 0.00000 0.00046 2.15480 A6 1.13372 -0.00002 0.00003 -0.00312 -0.00423 1.12948 A7 1.28572 0.00001 -0.00020 -0.00371 -0.00380 1.28192 A8 1.34731 0.00004 -0.00042 0.00020 0.00080 1.34810 A9 1.26128 0.00004 0.00033 0.00162 0.00218 1.26346 A10 2.15525 -0.00001 -0.00127 0.00118 -0.00019 2.15506 A11 2.15442 0.00003 0.00162 -0.00064 0.00035 2.15477 A12 2.26906 0.00000 -0.00014 0.00131 0.00148 2.27054 A13 2.28519 -0.00001 -0.00247 -0.00043 -0.00210 2.28309 A14 1.97351 -0.00002 -0.00035 -0.00053 -0.00015 1.97336 A15 0.47531 -0.00003 0.00350 -0.00256 -0.00064 0.47468 A16 0.77374 0.00002 0.00145 -0.00199 0.00030 0.77404 A17 1.75206 -0.00001 -0.00274 0.00082 -0.00105 1.75101 A18 1.76854 -0.00005 -0.00094 -0.00356 -0.00445 1.76409 A19 1.71137 0.00007 -0.00180 -0.00364 -0.00475 1.70662 A20 1.97698 0.00002 0.00034 0.00051 0.00016 1.97714 A21 2.15427 0.00004 0.00045 -0.00086 -0.00026 2.15402 A22 2.15186 -0.00006 -0.00077 0.00035 0.00010 2.15196 A23 1.80750 -0.00004 -0.00321 -0.01064 -0.01352 1.79398 A24 2.12057 -0.00003 0.00012 0.00007 0.00002 2.12059 A25 2.16683 0.00004 -0.00030 -0.00004 0.00001 2.16684 A26 1.99568 -0.00001 0.00019 -0.00004 -0.00003 1.99566 A27 1.99464 0.00005 0.00063 -0.00034 -0.00005 1.99459 A28 2.16772 -0.00013 -0.00109 0.00035 -0.00005 2.16767 A29 2.12075 0.00008 0.00046 -0.00002 0.00010 2.12085 A30 2.10565 -0.00005 -0.00179 -0.00399 -0.00541 2.10025 A31 1.92642 0.00005 -0.00038 0.00385 0.00375 1.93017 A32 2.15523 0.00002 0.00062 -0.00063 -0.00027 2.15496 A33 2.15165 -0.00001 -0.00059 0.00056 0.00033 2.15197 A34 1.97629 -0.00001 -0.00003 0.00007 -0.00006 1.97623 D1 3.14114 -0.00002 0.00005 0.00023 0.00008 3.14122 D2 -0.00099 0.00000 -0.00051 0.00133 0.00064 -0.00036 D3 -2.56230 -0.00006 0.00274 -0.00260 -0.00097 -2.56327 D4 -2.16750 0.00000 0.00066 -0.00183 -0.00008 -2.16758 D5 0.00090 0.00002 0.00065 0.00051 0.00103 0.00193 D6 -3.14123 0.00003 0.00009 0.00160 0.00159 -3.13964 D7 0.58065 -0.00002 0.00333 -0.00232 -0.00002 0.58063 D8 0.97545 0.00004 0.00125 -0.00155 0.00087 0.97632 D9 -0.83537 0.00000 0.00182 0.00498 0.00693 -0.82844 D10 2.30568 0.00001 0.00126 0.00608 0.00749 2.31317 D11 -0.25563 -0.00004 0.00451 0.00215 0.00588 -0.24974 D12 0.13918 0.00002 0.00242 0.00292 0.00677 0.14595 D13 -0.96951 -0.00004 0.00064 0.00429 0.00475 -0.96476 D14 2.17154 -0.00003 0.00008 0.00538 0.00531 2.17685 D15 -0.38977 -0.00008 0.00332 0.00146 0.00370 -0.38607 D16 0.00504 -0.00002 0.00124 0.00223 0.00459 0.00963 D17 3.01555 -0.00002 -0.00053 -0.00165 -0.00233 3.01322 D18 -0.57608 -0.00005 -0.00389 -0.00041 -0.00479 -0.58088 D19 -1.53642 0.00004 -0.00261 -0.00562 -0.00737 -1.54379 D20 1.15513 0.00002 -0.00597 -0.00437 -0.00984 1.14529 D21 0.85249 0.00001 -0.00067 -0.00320 -0.00394 0.84855 D22 -2.73915 -0.00001 -0.00403 -0.00195 -0.00640 -2.74555 D23 -2.59547 0.00004 -0.00677 -0.00322 -0.00932 -2.60479 D24 -0.38896 -0.00001 -0.00700 -0.00528 -0.01228 -0.40124 D25 -1.08142 0.00000 -0.00836 -0.00546 -0.01334 -1.09476 D26 1.12510 -0.00006 -0.00859 -0.00753 -0.01630 1.10879 D27 1.02990 -0.00001 -0.00487 -0.00606 -0.01083 1.01907 D28 -3.04677 -0.00007 -0.00509 -0.00813 -0.01379 -3.06056 D29 0.91880 0.00004 0.00404 0.00551 0.01006 0.92886 D30 -1.40155 0.00008 0.00029 0.00123 0.00239 -1.39916 D31 1.75240 0.00008 -0.00106 0.00167 0.00203 1.75443 D32 -1.90648 0.00006 0.00153 0.00716 0.00902 -1.89746 D33 1.25127 0.00007 0.00092 0.00735 0.00907 1.26034 D34 3.12895 0.00003 0.00103 -0.00037 0.00035 3.12930 D35 0.00351 0.00004 0.00042 -0.00018 0.00040 0.00391 D36 0.00094 0.00002 -0.00045 0.00011 -0.00005 0.00089 D37 -3.12449 0.00004 -0.00107 0.00030 0.00000 -3.12450 D38 2.34731 0.00002 0.00300 -0.00628 -0.00359 2.34372 D39 -0.80757 0.00003 0.00311 -0.00630 -0.00340 -0.81097 D40 -0.77917 0.00003 0.00243 -0.00609 -0.00355 -0.78271 D41 2.34914 0.00004 0.00254 -0.00611 -0.00336 2.34578 D42 -0.49768 -0.00001 -0.00378 0.00220 -0.00226 -0.49994 D43 0.00430 0.00003 -0.00074 0.00084 0.00045 0.00475 D44 -3.12972 0.00000 -0.00008 0.00017 -0.00008 -3.12980 D45 2.62971 0.00000 -0.00366 0.00218 -0.00206 2.62765 D46 3.13169 0.00004 -0.00062 0.00081 0.00065 3.13234 D47 -0.00234 0.00001 0.00004 0.00015 0.00013 -0.00221 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.026911 0.001800 NO RMS Displacement 0.006421 0.001200 NO Predicted change in Energy=-1.946273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758983 0.674766 -0.476609 2 1 0 -3.697038 1.097096 -0.142955 3 1 0 -2.236647 1.308954 -1.180647 4 6 0 -2.296754 -0.500575 -0.067472 5 1 0 -1.356691 -0.922832 -0.402865 6 1 0 -2.819599 -1.135121 0.634772 7 6 0 1.135002 -1.618041 0.470768 8 1 0 0.693393 -1.350945 1.420501 9 1 0 1.049185 -2.669813 0.240810 10 6 0 1.738626 -0.740210 -0.331212 11 1 0 2.185275 -1.047186 -1.281364 12 6 0 1.884310 0.691625 -0.027304 13 1 0 2.885038 1.091499 -0.214055 14 6 0 0.897411 1.466074 0.423189 15 1 0 -0.105671 1.105906 0.610767 16 1 0 1.017950 2.518933 0.631742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081497 0.000000 3 H 1.081988 1.804004 0.000000 4 C 1.327583 2.125805 2.125363 0.000000 5 H 2.127013 3.102401 2.521931 1.083747 0.000000 6 H 2.124743 2.521418 3.099851 1.081278 1.806061 7 C 4.617099 5.576490 4.760513 3.649024 2.730400 8 H 4.429608 5.264331 4.735627 3.446472 2.776830 9 H 5.118891 6.071533 5.352366 3.999492 3.042120 10 C 4.717179 5.740869 4.552297 4.051082 3.101527 11 H 5.297021 6.363609 5.011480 4.675564 3.651403 12 C 4.665011 5.597252 4.323607 4.347901 3.640275 13 H 5.665472 6.582463 5.216631 5.422836 4.699515 14 C 3.847729 4.643880 3.524101 3.783007 3.386770 15 H 2.899712 3.669617 2.791317 2.800291 2.590035 16 H 4.346794 4.985268 3.916785 4.538017 4.307561 6 7 8 9 10 6 H 0.000000 7 C 3.987351 0.000000 8 H 3.606253 1.080903 0.000000 9 H 4.180666 1.080032 1.804902 0.000000 10 C 4.676161 1.333462 2.129321 2.127418 0.000000 11 H 5.359857 2.121065 3.101299 2.498127 1.093855 12 C 5.089410 2.478729 2.772456 3.473987 1.470964 13 H 6.182332 3.297457 3.666145 4.210075 2.164058 14 C 4.541711 3.093619 2.995305 4.142687 2.478801 15 H 3.519684 2.996458 2.707451 3.965680 2.774329 16 H 5.298953 4.141760 3.962757 5.203547 3.473999 11 12 13 14 15 11 H 0.000000 12 C 2.164881 0.000000 13 H 2.490540 1.093724 0.000000 14 C 3.298570 1.332923 2.120625 0.000000 15 H 3.669387 2.130443 3.102400 1.082164 0.000000 16 H 4.211867 2.126964 2.497791 1.080064 1.805440 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 -2.862074 0.425969 -0.279279 2 1 0 -3.810569 0.748580 0.128048 3 1 0 -2.448833 1.125902 -0.993440 4 6 0 -2.267060 -0.711518 0.059183 5 1 0 -1.316694 -1.033818 -0.350005 6 1 0 -2.680893 -1.411804 0.771575 7 6 0 1.281442 -1.515194 0.337780 8 1 0 0.881791 -1.317434 1.322423 9 1 0 1.277726 -2.563563 0.078208 10 6 0 1.746410 -0.562412 -0.471005 11 1 0 2.154717 -0.799371 -1.457744 12 6 0 1.779525 0.867765 -0.128609 13 1 0 2.724337 1.365198 -0.365513 14 6 0 0.757879 1.532936 0.410345 15 1 0 -0.192876 1.074773 0.649574 16 1 0 0.794556 2.586255 0.646377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4179753 1.5799475 1.2429413 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 130.4174212472 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000182 -0.000315 0.000618 Ang= 0.08 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) = 0.705990584832E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0034 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 0.000140695 -0.000188830 0.000054549 2 1 -0.000013875 -0.000046699 0.000024208 3 1 0.000053494 -0.000065660 -0.000004178 4 6 -0.000134724 0.000329757 -0.000129334 5 1 -0.000039726 0.000064144 0.000002041 6 1 0.000000558 -0.000106694 0.000043274 7 6 0.000154952 0.000013241 -0.000191881 8 1 -0.000121485 0.000103998 0.000230840 9 1 -0.000006199 0.000006264 -0.000047155 10 6 -0.000074945 -0.000092113 0.000025018 11 1 -0.000008609 0.000002043 -0.000017682 12 6 0.000310577 -0.000084728 -0.000114343 13 1 0.000049961 0.000014196 -0.000024757 14 6 -0.000018359 0.000110890 0.000130820 15 1 -0.000336608 -0.000066298 0.000054554 16 1 0.000044294 0.000006490 -0.000035973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336608 RMS 0.000117454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322562 RMS 0.000065220 Search for a local minimum. Step number 68 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 63 65 66 67 68 DE= -2.11D-06 DEPred=-1.95D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 7.0485D-01 1.5428D-01 Trust test= 1.08D+00 RLast= 5.14D-02 DXMaxT set to 4.19D-01 ITU= 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 ITU= 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00016 0.00039 0.00083 0.00132 Eigenvalues --- 0.00503 0.00769 0.01161 0.01222 0.01424 Eigenvalues --- 0.01593 0.01848 0.01947 0.02037 0.02475 Eigenvalues --- 0.02759 0.03020 0.03377 0.03979 0.04189 Eigenvalues --- 0.04856 0.05318 0.05853 0.07724 0.08542 Eigenvalues --- 0.10285 0.10684 0.10962 0.21368 0.24575 Eigenvalues --- 0.26073 0.26456 0.26629 0.27271 0.27390 Eigenvalues --- 0.27626 0.27943 0.32266 0.43345 0.66120 Eigenvalues --- 0.80546 0.94875 Eigenvalue 1 is 1.22D-05 Eigenvector: D26 R10 R9 D25 D28 1 0.34232 -0.33466 -0.32306 0.29796 0.23046 A23 D20 D27 R5 D24 1 0.21104 0.19844 0.18610 -0.17924 0.16699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-8.58686300D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40832 -0.13410 -0.63760 0.35931 0.00408 Iteration 1 RMS(Cart)= 0.02853545 RMS(Int)= 0.00060246 Iteration 2 RMS(Cart)= 0.00062703 RMS(Int)= 0.00015082 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00015082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04373 0.00000 0.00001 -0.00004 -0.00003 2.04370 R2 2.04466 -0.00001 0.00000 -0.00003 -0.00003 2.04463 R3 2.50877 -0.00032 -0.00025 -0.00002 -0.00027 2.50850 R4 7.27115 0.00007 0.00326 0.01021 0.01372 7.28487 R5 5.47966 -0.00011 0.02487 0.01564 0.04028 5.51994 R6 2.04799 -0.00006 0.00000 0.00010 0.00010 2.04809 R7 2.04332 0.00008 0.00051 -0.00040 0.00010 2.04342 R8 6.89566 0.00005 -0.02054 0.00087 -0.01972 6.87594 R9 6.51289 0.00002 0.03115 0.02369 0.05469 6.56757 R10 6.81483 -0.00002 0.03282 0.02926 0.06224 6.87707 R11 2.04261 0.00026 0.00146 0.00014 0.00168 2.04429 R12 2.04097 0.00000 0.00000 -0.00002 -0.00001 2.04095 R13 2.51988 -0.00008 -0.00026 0.00003 -0.00026 2.51962 R14 2.06709 0.00001 0.00002 -0.00008 -0.00006 2.06702 R15 2.77972 -0.00002 -0.00004 0.00001 -0.00004 2.77968 R16 2.06684 0.00006 0.00001 -0.00002 -0.00001 2.06683 R17 2.51886 0.00027 0.00076 -0.00027 0.00051 2.51937 R18 2.04499 0.00024 0.00100 -0.00003 0.00076 2.04576 R19 2.04103 0.00000 0.00001 0.00000 0.00001 2.04103 A1 1.97206 0.00006 0.00227 -0.00006 0.00284 1.97490 A2 2.15633 -0.00003 -0.00118 0.00059 -0.00098 2.15534 A3 2.30741 0.00001 0.02055 0.01484 0.03528 2.34269 A4 2.23943 -0.00002 0.01234 0.01297 0.02535 2.26477 A5 2.15480 -0.00003 -0.00109 -0.00053 -0.00185 2.15294 A6 1.12948 -0.00004 -0.01443 -0.00821 -0.02237 1.10711 A7 1.28192 -0.00001 -0.01088 -0.00767 -0.01845 1.26347 A8 1.34810 0.00002 -0.00229 -0.00375 -0.00603 1.34207 A9 1.26346 0.00002 0.00022 -0.00306 -0.00290 1.26056 A10 2.15506 -0.00001 -0.00082 0.00150 0.00099 2.15605 A11 2.15477 0.00002 0.00141 -0.00115 0.00032 2.15509 A12 2.27054 0.00000 0.00868 0.00612 0.01466 2.28519 A13 2.28309 0.00000 -0.00448 0.00210 -0.00250 2.28059 A14 1.97336 -0.00002 -0.00059 -0.00035 -0.00131 1.97204 A15 0.47468 -0.00002 0.00006 -0.00715 -0.00699 0.46768 A16 0.77404 0.00002 0.00205 -0.00646 -0.00453 0.76951 A17 1.75101 -0.00001 -0.00839 -0.00098 -0.00946 1.74156 A18 1.76409 -0.00004 -0.00795 -0.00290 -0.01097 1.75312 A19 1.70662 0.00005 -0.01509 -0.00717 -0.02214 1.68448 A20 1.97714 0.00001 0.00045 0.00006 0.00065 1.97780 A21 2.15402 0.00003 -0.00049 0.00001 -0.00062 2.15340 A22 2.15196 -0.00005 0.00005 -0.00007 -0.00003 2.15193 A23 1.79398 -0.00003 -0.03692 -0.01633 -0.05322 1.74076 A24 2.12059 0.00000 0.00059 -0.00001 0.00057 2.12116 A25 2.16684 0.00001 -0.00128 0.00022 -0.00106 2.16578 A26 1.99566 -0.00001 0.00070 -0.00021 0.00049 1.99615 A27 1.99459 0.00004 0.00019 0.00014 0.00030 1.99490 A28 2.16767 -0.00011 -0.00022 -0.00048 -0.00065 2.16702 A29 2.12085 0.00006 0.00003 0.00034 0.00035 2.12119 A30 2.10025 -0.00001 -0.01349 -0.00341 -0.01674 2.08351 A31 1.93017 0.00005 0.00477 0.00101 0.00590 1.93607 A32 2.15496 0.00006 0.00087 -0.00065 0.00019 2.15515 A33 2.15197 -0.00005 -0.00090 0.00041 -0.00039 2.15158 A34 1.97623 0.00000 0.00002 0.00024 0.00020 1.97643 D1 3.14122 -0.00001 -0.00011 0.00012 -0.00002 3.14120 D2 -0.00036 -0.00001 0.00008 0.00065 0.00081 0.00045 D3 -2.56327 -0.00003 -0.00141 -0.00895 -0.01021 -2.57348 D4 -2.16758 0.00001 0.00118 -0.00719 -0.00602 -2.17360 D5 0.00193 0.00000 0.00003 0.00005 0.00004 0.00198 D6 -3.13964 0.00000 0.00021 0.00058 0.00087 -3.13877 D7 0.58063 -0.00003 -0.00128 -0.00902 -0.01014 0.57048 D8 0.97632 0.00002 0.00131 -0.00726 -0.00596 0.97036 D9 -0.82844 0.00001 0.02332 0.01606 0.03922 -0.78921 D10 2.31317 0.00001 0.02351 0.01659 0.04005 2.35323 D11 -0.24974 -0.00002 0.02202 0.00699 0.02903 -0.22071 D12 0.14595 0.00003 0.02461 0.00875 0.03322 0.17917 D13 -0.96476 -0.00003 0.01479 0.01396 0.02867 -0.93609 D14 2.17685 -0.00003 0.01498 0.01450 0.02950 2.20635 D15 -0.38607 -0.00005 0.01349 0.00489 0.01848 -0.36758 D16 0.00963 -0.00001 0.01608 0.00666 0.02267 0.03230 D17 3.01322 0.00001 -0.00654 -0.00175 -0.00787 3.00535 D18 -0.58088 -0.00003 -0.02479 -0.00568 -0.03014 -0.61102 D19 -1.54379 0.00006 -0.02208 -0.01374 -0.03615 -1.57994 D20 1.14529 0.00001 -0.04033 -0.01768 -0.05842 1.08688 D21 0.84855 0.00003 -0.00930 -0.00407 -0.01329 0.83526 D22 -2.74555 -0.00001 -0.02755 -0.00800 -0.03556 -2.78111 D23 -2.60479 0.00003 -0.03712 -0.01023 -0.04731 -2.65210 D24 -0.40124 -0.00001 -0.04417 -0.01366 -0.05777 -0.45901 D25 -1.09476 0.00000 -0.05584 -0.02578 -0.08181 -1.17657 D26 1.10879 -0.00005 -0.06289 -0.02922 -0.09227 1.01653 D27 1.01907 0.00000 -0.03953 -0.01762 -0.05712 0.96195 D28 -3.06056 -0.00005 -0.04658 -0.02106 -0.06758 -3.12814 D29 0.92886 0.00002 0.03726 0.01564 0.05263 0.98149 D30 -1.39916 0.00007 0.00452 0.00044 0.00483 -1.39433 D31 1.75443 0.00006 0.00378 0.00028 0.00389 1.75832 D32 -1.89746 0.00004 0.02042 0.00866 0.02916 -1.86830 D33 1.26034 0.00005 0.02021 0.00856 0.02882 1.28916 D34 3.12930 0.00002 0.00044 -0.00012 0.00033 3.12964 D35 0.00391 0.00003 0.00022 -0.00022 0.00000 0.00391 D36 0.00089 0.00002 -0.00038 -0.00029 -0.00070 0.00020 D37 -3.12450 0.00003 -0.00060 -0.00040 -0.00103 -3.12553 D38 2.34372 0.00002 0.00255 -0.00344 -0.00085 2.34287 D39 -0.81097 0.00002 0.00247 -0.00331 -0.00079 -0.81176 D40 -0.78271 0.00003 0.00235 -0.00355 -0.00116 -0.78387 D41 2.34578 0.00003 0.00227 -0.00341 -0.00111 2.34468 D42 -0.49994 0.00000 -0.01931 -0.00467 -0.02400 -0.52394 D43 0.00475 0.00002 -0.00142 0.00013 -0.00118 0.00357 D44 -3.12980 0.00002 0.00049 -0.00019 0.00029 -3.12950 D45 2.62765 -0.00001 -0.01940 -0.00453 -0.02394 2.60371 D46 3.13234 0.00002 -0.00151 0.00028 -0.00112 3.13122 D47 -0.00221 0.00002 0.00041 -0.00005 0.00035 -0.00186 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.119192 0.001800 NO RMS Displacement 0.028716 0.001200 NO Predicted change in Energy=-5.716483D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759088 0.676672 -0.473378 2 1 0 -3.716078 1.065160 -0.152677 3 1 0 -2.230027 1.345419 -1.139366 4 6 0 -2.281768 -0.501727 -0.091748 5 1 0 -1.323002 -0.891838 -0.413003 6 1 0 -2.809889 -1.172701 0.571698 7 6 0 1.132732 -1.614665 0.492960 8 1 0 0.717174 -1.338097 1.452697 9 1 0 1.035971 -2.667527 0.272559 10 6 0 1.718399 -0.745181 -0.330901 11 1 0 2.138557 -1.060139 -1.290438 12 6 0 1.876925 0.687969 -0.039990 13 1 0 2.873947 1.083151 -0.254452 14 6 0 0.903842 1.468464 0.430477 15 1 0 -0.095995 1.112931 0.644659 16 1 0 1.033107 2.522238 0.628971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081481 0.000000 3 H 1.081974 1.805671 0.000000 4 C 1.327441 2.125109 2.124177 0.000000 5 H 2.127490 3.102325 2.521035 1.083800 0.000000 6 H 2.124840 2.520698 3.099179 1.081333 1.805368 7 C 4.618473 5.577568 4.768095 3.638588 2.715488 8 H 4.455722 5.292125 4.754581 3.475411 2.800411 9 H 5.112980 6.057701 5.363209 3.978794 3.031142 10 C 4.699985 5.730849 4.540297 4.014698 3.046041 11 H 5.260326 6.331519 4.989394 4.613887 3.574997 12 C 4.656240 5.606840 4.302084 4.325827 3.588100 13 H 5.651924 6.590836 5.186754 5.396268 4.641132 14 C 3.854990 4.674012 3.507233 3.781863 3.352808 15 H 2.921026 3.707159 2.791217 2.815496 2.577459 16 H 4.359131 5.028798 3.893580 4.544469 4.277017 6 7 8 9 10 6 H 0.000000 7 C 3.968097 0.000000 8 H 3.639188 1.081792 0.000000 9 H 4.136983 1.080026 1.806029 0.000000 10 C 4.637117 1.333324 2.129605 2.127271 0.000000 11 H 5.288416 2.121247 3.101996 2.498470 1.093821 12 C 5.079615 2.477898 2.770935 3.473361 1.470945 13 H 6.170688 3.296766 3.664488 4.209927 2.164241 14 C 4.559331 3.092245 2.992752 4.141113 2.478593 15 H 3.548896 2.995423 2.705865 3.963794 2.774224 16 H 5.331461 4.140337 3.959864 5.201989 3.473760 11 12 13 14 15 11 H 0.000000 12 C 2.165168 0.000000 13 H 2.491537 1.093717 0.000000 14 C 3.298470 1.333193 2.121063 0.000000 15 H 3.668794 2.131138 3.103199 1.082567 0.000000 16 H 4.211837 2.126989 2.498019 1.080068 1.805896 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 -2.862322 0.427883 -0.264055 2 1 0 -3.825934 0.714539 0.134543 3 1 0 -2.445759 1.162966 -0.939922 4 6 0 -2.252462 -0.710825 0.041745 5 1 0 -1.286975 -0.998912 -0.357585 6 1 0 -2.668067 -1.447961 0.714934 7 6 0 1.282982 -1.512660 0.353235 8 1 0 0.912737 -1.304988 1.348255 9 1 0 1.268413 -2.563009 0.102214 10 6 0 1.726056 -0.567828 -0.476664 11 1 0 2.104426 -0.813272 -1.473176 12 6 0 1.771876 0.864705 -0.145865 13 1 0 2.710463 1.358526 -0.413093 14 6 0 0.766720 1.535513 0.417235 15 1 0 -0.178342 1.080889 0.685800 16 1 0 0.811935 2.590488 0.644243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4059893 1.5888992 1.2488617 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 130.4925239574 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000089 -0.001237 0.000182 Ang= -0.14 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) = 0.705939189487E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0034 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 0.000222450 -0.000205747 0.000031876 2 1 0.000026633 0.000078349 -0.000074476 3 1 -0.000087782 0.000088631 0.000011982 4 6 -0.000129048 -0.000038803 -0.000005611 5 1 -0.000023904 0.000133195 -0.000037581 6 1 -0.000016836 -0.000056478 0.000067382 7 6 -0.000086461 -0.000041721 0.000178979 8 1 0.000047772 -0.000064554 -0.000135748 9 1 0.000000119 0.000003414 0.000024176 10 6 -0.000012815 0.000044632 -0.000022876 11 1 0.000000393 0.000004204 -0.000004704 12 6 0.000035809 0.000120792 -0.000021663 13 1 0.000017936 0.000019944 -0.000002220 14 6 0.000064644 -0.000065258 -0.000050166 15 1 -0.000083855 -0.000009164 0.000043584 16 1 0.000024945 -0.000011435 -0.000002933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222450 RMS 0.000075567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137415 RMS 0.000034991 Search for a local minimum. Step number 69 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 63 65 66 67 68 69 DE= -5.14D-06 DEPred=-5.72D-06 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 7.0485D-01 7.6664D-01 Trust test= 8.99D-01 RLast= 2.56D-01 DXMaxT set to 7.05D-01 ITU= 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 ITU= 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00007 0.00032 0.00091 0.00119 Eigenvalues --- 0.00445 0.00731 0.01161 0.01227 0.01426 Eigenvalues --- 0.01592 0.01841 0.01929 0.02038 0.02465 Eigenvalues --- 0.02684 0.02862 0.03568 0.03938 0.04278 Eigenvalues --- 0.04830 0.05225 0.05881 0.07717 0.08461 Eigenvalues --- 0.10503 0.10729 0.11138 0.20977 0.25007 Eigenvalues --- 0.26127 0.26370 0.26594 0.27295 0.27420 Eigenvalues --- 0.27574 0.27963 0.30977 0.42935 0.65972 Eigenvalues --- 0.80942 0.97109 Eigenvalue 1 is 4.79D-05 Eigenvector: R10 D26 R9 D25 D28 1 -0.33810 0.33779 -0.30595 0.30252 0.23284 D20 D27 R5 A23 D24 1 0.21184 0.19757 -0.19322 0.18879 0.17759 Eigenvalue 2 is 7.12D-05 Eigenvector: R9 A7 A6 D14 D13 1 0.46280 0.22675 0.19859 -0.18854 -0.18599 D27 D19 D29 A19 D10 1 0.17394 0.16696 -0.16656 -0.16655 -0.16537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-4.47652807D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.39481 1.27345 -0.20623 -0.74184 0.27981 Iteration 1 RMS(Cart)= 0.00713422 RMS(Int)= 0.00015051 Iteration 2 RMS(Cart)= 0.00004830 RMS(Int)= 0.00014245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04370 -0.00002 0.00003 -0.00002 0.00001 2.04371 R2 2.04463 0.00000 0.00002 0.00000 0.00003 2.04466 R3 2.50850 -0.00007 -0.00002 -0.00021 -0.00024 2.50826 R4 7.28487 0.00002 -0.00304 0.00782 0.00503 7.28990 R5 5.51994 -0.00002 -0.00280 0.01023 0.00724 5.52717 R6 2.04809 -0.00006 -0.00008 0.00004 -0.00003 2.04805 R7 2.04342 0.00008 0.00031 -0.00010 0.00024 2.04366 R8 6.87594 0.00000 -0.00734 0.00331 -0.00409 6.87185 R9 6.56757 0.00001 -0.00685 0.00747 0.00049 6.56807 R10 6.87707 0.00000 -0.00345 0.01749 0.01415 6.89122 R11 2.04429 -0.00014 0.00007 0.00000 0.00013 2.04442 R12 2.04095 -0.00001 0.00003 -0.00001 0.00002 2.04097 R13 2.51962 0.00011 -0.00008 0.00005 -0.00007 2.51955 R14 2.06702 0.00000 0.00007 -0.00004 0.00003 2.06705 R15 2.77968 0.00004 0.00004 0.00002 0.00007 2.77975 R16 2.06683 0.00002 0.00003 0.00000 0.00003 2.06686 R17 2.51937 -0.00007 0.00042 -0.00014 0.00034 2.51971 R18 2.04576 0.00007 0.00037 0.00039 0.00059 2.04635 R19 2.04103 -0.00001 0.00000 0.00002 0.00002 2.04105 A1 1.97490 -0.00008 -0.00026 -0.00060 -0.00024 1.97466 A2 2.15534 0.00000 -0.00007 0.00038 -0.00012 2.15522 A3 2.34269 -0.00002 -0.00059 0.01019 0.00950 2.35219 A4 2.26477 -0.00002 -0.00149 0.00972 0.00827 2.27304 A5 2.15294 0.00008 0.00033 0.00022 0.00036 2.15330 A6 1.10711 0.00001 -0.00326 -0.00809 -0.01109 1.09602 A7 1.26347 0.00002 -0.00337 -0.00812 -0.01141 1.25206 A8 1.34207 0.00005 0.00314 0.00020 0.00327 1.34534 A9 1.26056 0.00004 0.00420 0.00060 0.00470 1.26526 A10 2.15605 -0.00007 -0.00123 -0.00054 -0.00163 2.15442 A11 2.15509 0.00005 0.00093 0.00003 0.00106 2.15614 A12 2.28519 -0.00003 -0.00245 0.00057 -0.00199 2.28320 A13 2.28059 -0.00002 -0.00400 -0.00222 -0.00632 2.27427 A14 1.97204 0.00001 0.00030 0.00051 0.00057 1.97262 A15 0.46768 0.00004 0.00157 -0.00464 -0.00306 0.46462 A16 0.76951 0.00001 0.00200 -0.00472 -0.00281 0.76670 A17 1.74156 -0.00002 0.00083 0.00174 0.00247 1.74403 A18 1.75312 0.00000 -0.00134 -0.00167 -0.00312 1.74999 A19 1.68448 -0.00001 0.00134 -0.00071 0.00072 1.68520 A20 1.97780 -0.00002 -0.00008 -0.00020 -0.00013 1.97767 A21 2.15340 0.00002 -0.00005 0.00032 0.00007 2.15347 A22 2.15193 0.00000 0.00013 -0.00012 0.00006 2.15199 A23 1.74076 0.00003 -0.00127 -0.00568 -0.00700 1.73377 A24 2.12116 -0.00002 0.00026 -0.00024 0.00005 2.12121 A25 2.16578 0.00006 -0.00067 0.00045 -0.00027 2.16552 A26 1.99615 -0.00003 0.00041 -0.00021 0.00022 1.99636 A27 1.99490 0.00004 -0.00020 0.00048 0.00024 1.99514 A28 2.16702 -0.00006 0.00050 -0.00080 -0.00024 2.16678 A29 2.12119 0.00002 -0.00031 0.00033 -0.00001 2.12119 A30 2.08351 0.00002 -0.00201 -0.00051 -0.00233 2.08117 A31 1.93607 0.00001 0.00199 -0.00043 0.00164 1.93771 A32 2.15515 0.00003 0.00064 -0.00009 0.00055 2.15570 A33 2.15158 -0.00003 -0.00057 -0.00007 -0.00058 2.15100 A34 1.97643 0.00000 -0.00007 0.00016 0.00003 1.97645 D1 3.14120 0.00000 -0.00008 -0.00001 -0.00009 3.14110 D2 0.00045 -0.00001 -0.00015 0.00007 0.00001 0.00046 D3 -2.57348 0.00001 0.00157 -0.00656 -0.00483 -2.57832 D4 -2.17360 -0.00003 0.00099 -0.00710 -0.00614 -2.17974 D5 0.00198 0.00001 -0.00017 0.00044 0.00026 0.00224 D6 -3.13877 0.00000 -0.00024 0.00052 0.00036 -3.13841 D7 0.57048 0.00002 0.00147 -0.00611 -0.00448 0.56600 D8 0.97036 -0.00002 0.00090 -0.00666 -0.00579 0.96458 D9 -0.78921 0.00001 0.00123 0.01293 0.01402 -0.77520 D10 2.35323 0.00000 0.00116 0.01301 0.01412 2.36734 D11 -0.22071 0.00002 0.00287 0.00638 0.00927 -0.21143 D12 0.17917 -0.00002 0.00230 0.00583 0.00797 0.18715 D13 -0.93609 0.00000 0.00059 0.01207 0.01261 -0.92348 D14 2.20635 -0.00001 0.00052 0.01214 0.01271 2.21906 D15 -0.36758 0.00001 0.00223 0.00551 0.00786 -0.35972 D16 0.03230 -0.00003 0.00166 0.00497 0.00656 0.03886 D17 3.00535 0.00006 -0.00067 0.00072 0.00048 3.00583 D18 -0.61102 0.00004 -0.00114 -0.00127 -0.00207 -0.61309 D19 -1.57994 -0.00004 -0.00216 -0.01144 -0.01390 -1.59384 D20 1.08688 -0.00005 -0.00264 -0.01343 -0.01645 1.07042 D21 0.83526 0.00002 -0.00257 -0.00394 -0.00649 0.82877 D22 -2.78111 0.00000 -0.00305 -0.00593 -0.00904 -2.79015 D23 -2.65210 0.00002 -0.00532 -0.00901 -0.01430 -2.66640 D24 -0.45901 0.00002 -0.00509 -0.00981 -0.01487 -0.47388 D25 -1.17657 -0.00004 -0.00089 -0.01643 -0.01742 -1.19399 D26 1.01653 -0.00004 -0.00066 -0.01723 -0.01799 0.99854 D27 0.96195 0.00001 -0.00415 -0.01418 -0.01832 0.94363 D28 -3.12814 0.00001 -0.00393 -0.01498 -0.01889 3.13616 D29 0.98149 -0.00002 0.00431 0.01265 0.01668 0.99817 D30 -1.39433 0.00000 0.00263 0.00245 0.00490 -1.38943 D31 1.75832 0.00000 0.00294 0.00193 0.00464 1.76296 D32 -1.86830 0.00001 0.00090 0.00242 0.00341 -1.86489 D33 1.28916 0.00001 0.00110 0.00228 0.00345 1.29261 D34 3.12964 0.00001 -0.00003 0.00038 0.00037 3.13001 D35 0.00391 0.00001 0.00017 0.00023 0.00040 0.00432 D36 0.00020 0.00001 0.00031 -0.00019 0.00008 0.00028 D37 -3.12553 0.00001 0.00051 -0.00034 0.00012 -3.12541 D38 2.34287 0.00001 0.00160 0.00191 0.00356 2.34643 D39 -0.81176 0.00001 0.00140 0.00215 0.00361 -0.80815 D40 -0.78387 0.00001 0.00178 0.00177 0.00359 -0.78028 D41 2.34468 0.00001 0.00159 0.00201 0.00365 2.34832 D42 -0.52394 -0.00001 0.00037 -0.00273 -0.00237 -0.52631 D43 0.00357 0.00002 -0.00046 -0.00004 -0.00041 0.00316 D44 -3.12950 -0.00001 0.00036 -0.00036 -0.00003 -3.12953 D45 2.60371 -0.00001 0.00016 -0.00248 -0.00231 2.60140 D46 3.13122 0.00002 -0.00066 0.00022 -0.00035 3.13087 D47 -0.00186 0.00000 0.00015 -0.00010 0.00003 -0.00182 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.033952 0.001800 NO RMS Displacement 0.007140 0.001200 NO Predicted change in Energy=-1.366403D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759150 0.676001 -0.469231 2 1 0 -3.720561 1.058011 -0.154004 3 1 0 -2.225514 1.354010 -1.122100 4 6 0 -2.282511 -0.505324 -0.096344 5 1 0 -1.319111 -0.887608 -0.413053 6 1 0 -2.814799 -1.186226 0.553732 7 6 0 1.130367 -1.611936 0.496321 8 1 0 0.715615 -1.331959 1.455494 9 1 0 1.031675 -2.665272 0.279026 10 6 0 1.716940 -0.745798 -0.330356 11 1 0 2.135906 -1.064120 -1.289324 12 6 0 1.877998 0.687864 -0.043204 13 1 0 2.874428 1.081898 -0.262563 14 6 0 0.907282 1.470129 0.429712 15 1 0 -0.092456 1.116270 0.648663 16 1 0 1.038698 2.524191 0.625297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081485 0.000000 3 H 1.081989 1.805544 0.000000 4 C 1.327312 2.124929 2.124275 0.000000 5 H 2.126439 3.101532 2.519755 1.083783 0.000000 6 H 2.125427 2.521486 3.099753 1.081461 1.805804 7 C 4.614682 5.575217 4.762149 3.636425 2.711375 8 H 4.450894 5.289810 4.744329 3.475671 2.798040 9 H 5.108263 6.052611 5.359764 3.973678 3.027418 10 C 4.698529 5.731600 4.536408 4.013502 3.040486 11 H 5.259482 6.331714 4.989720 4.610626 3.568775 12 C 4.656692 5.611875 4.294948 4.328551 3.583351 13 H 5.651961 6.595925 5.179021 5.398233 4.635447 14 C 3.857649 4.682680 3.498001 3.788658 3.350523 15 H 2.924855 3.716290 2.782455 2.825056 2.578265 16 H 4.363192 5.040589 3.883014 4.552928 4.275255 6 7 8 9 10 6 H 0.000000 7 C 3.968484 0.000000 8 H 3.646675 1.081860 0.000000 9 H 4.130182 1.080035 1.806017 0.000000 10 C 4.638130 1.333288 2.129671 2.127279 0.000000 11 H 5.284056 2.121259 3.102095 2.498547 1.093838 12 C 5.088309 2.477724 2.770725 3.473272 1.470980 13 H 6.178837 3.297634 3.665911 4.210741 2.164451 14 C 4.574439 3.090845 2.990094 4.140015 2.478625 15 H 3.566742 2.993595 2.701440 3.962368 2.774831 16 H 5.349931 4.139153 3.957715 5.201008 3.473632 11 12 13 14 15 11 H 0.000000 12 C 2.165359 0.000000 13 H 2.490993 1.093734 0.000000 14 C 3.299549 1.333371 2.121234 0.000000 15 H 3.670898 2.131877 3.103855 1.082881 0.000000 16 H 4.212555 2.126832 2.497681 1.080079 1.806183 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 -2.861155 0.432821 -0.259989 2 1 0 -3.828427 0.714575 0.133216 3 1 0 -2.438467 1.176501 -0.922541 4 6 0 -2.254581 -0.709868 0.036805 5 1 0 -1.285413 -0.991667 -0.358022 6 1 0 -2.675867 -1.456219 0.696377 7 6 0 1.277642 -1.512795 0.356632 8 1 0 0.908184 -1.301154 1.351181 9 1 0 1.259378 -2.563797 0.108566 10 6 0 1.723631 -0.571795 -0.475997 11 1 0 2.100753 -0.821215 -1.472015 12 6 0 1.774436 0.861421 -0.148749 13 1 0 2.713178 1.352415 -0.420675 14 6 0 0.772920 1.535969 0.416784 15 1 0 -0.172766 1.084666 0.689979 16 1 0 0.822090 2.591372 0.641014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4044793 1.5891544 1.2485999 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 130.4919458988 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000125 -0.000005 0.000948 Ang= 0.11 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) = 0.705930494385E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0034 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 0.000016000 -0.000053911 0.000037335 2 1 0.000014347 0.000096531 -0.000067684 3 1 -0.000071092 0.000067603 0.000026177 4 6 0.000006054 -0.000153168 -0.000015268 5 1 0.000013916 0.000009418 0.000005377 6 1 0.000013351 0.000042448 0.000006126 7 6 -0.000138191 -0.000104715 0.000228591 8 1 0.000075042 -0.000072429 -0.000153186 9 1 0.000002068 0.000004251 0.000020955 10 6 0.000037047 0.000130612 -0.000041283 11 1 -0.000000666 0.000013465 0.000014059 12 6 -0.000178489 0.000174887 0.000038388 13 1 -0.000011104 0.000009063 0.000009503 14 6 0.000110232 -0.000164660 -0.000126177 15 1 0.000114617 0.000012036 0.000001716 16 1 -0.000003131 -0.000011429 0.000015372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228591 RMS 0.000082377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258345 RMS 0.000043498 Search for a local minimum. Step number 70 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 63 65 66 67 68 69 70 DE= -8.70D-07 DEPred=-1.37D-06 R= 6.36D-01 TightC=F SS= 1.41D+00 RLast= 6.87D-02 DXNew= 1.1854D+00 2.0596D-01 Trust test= 6.36D-01 RLast= 6.87D-02 DXMaxT set to 7.05D-01 ITU= 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 ITU= 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00022 0.00048 0.00091 0.00161 Eigenvalues --- 0.00502 0.00782 0.01160 0.01226 0.01434 Eigenvalues --- 0.01603 0.01844 0.01931 0.02039 0.02462 Eigenvalues --- 0.02782 0.03148 0.03581 0.04016 0.04269 Eigenvalues --- 0.04966 0.05338 0.05932 0.07741 0.08647 Eigenvalues --- 0.10542 0.10772 0.11305 0.23239 0.24787 Eigenvalues --- 0.26102 0.26297 0.26822 0.27290 0.27460 Eigenvalues --- 0.27703 0.27970 0.30917 0.42898 0.68479 Eigenvalues --- 0.81164 1.02805 Eigenvalue 1 is 8.59D-06 Eigenvector: D26 R10 D25 D28 R9 1 0.33302 -0.31298 0.29973 0.24855 -0.24219 D20 D27 D29 D24 A23 1 0.22181 0.21527 -0.19178 0.18223 0.17976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-2.62778525D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85485 0.16632 0.05524 0.05364 -0.13006 Iteration 1 RMS(Cart)= 0.00636474 RMS(Int)= 0.00004485 Iteration 2 RMS(Cart)= 0.00002827 RMS(Int)= 0.00003858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04371 0.00000 0.00000 -0.00001 -0.00001 2.04370 R2 2.04466 -0.00001 0.00000 -0.00002 -0.00002 2.04464 R3 2.50826 0.00010 0.00006 0.00011 0.00015 2.50841 R4 7.28990 -0.00002 0.00063 0.00475 0.00539 7.29529 R5 5.52717 0.00005 0.00009 0.01297 0.01308 5.54026 R6 2.04805 0.00001 -0.00001 0.00002 0.00001 2.04807 R7 2.04366 -0.00002 -0.00002 -0.00015 -0.00016 2.04350 R8 6.87185 -0.00004 -0.00047 -0.00016 -0.00067 6.87118 R9 6.56807 0.00001 0.00079 0.01897 0.01972 6.58779 R10 6.89122 0.00000 0.00216 0.01492 0.01711 6.90832 R11 2.04442 -0.00018 -0.00005 0.00012 0.00013 2.04455 R12 2.04097 -0.00001 0.00001 -0.00002 -0.00001 2.04096 R13 2.51955 0.00017 0.00002 0.00000 0.00001 2.51956 R14 2.06705 -0.00002 0.00001 -0.00003 -0.00002 2.06703 R15 2.77975 0.00002 0.00000 -0.00005 -0.00004 2.77971 R16 2.06686 -0.00001 0.00000 -0.00002 -0.00002 2.06684 R17 2.51971 -0.00026 0.00001 -0.00016 -0.00013 2.51957 R18 2.04635 -0.00006 -0.00005 0.00018 0.00014 2.04649 R19 2.04105 -0.00001 0.00000 0.00000 -0.00001 2.04105 A1 1.97466 -0.00007 -0.00009 -0.00093 -0.00087 1.97379 A2 2.15522 0.00003 0.00019 0.00056 0.00067 2.15589 A3 2.35219 -0.00001 0.00115 0.00522 0.00635 2.35854 A4 2.27304 0.00001 0.00113 0.00294 0.00408 2.27712 A5 2.15330 0.00005 -0.00011 0.00038 0.00019 2.15350 A6 1.09602 0.00001 -0.00122 -0.00033 -0.00145 1.09457 A7 1.25206 0.00001 -0.00142 0.00102 -0.00038 1.25168 A8 1.34534 0.00001 0.00000 -0.00294 -0.00299 1.34235 A9 1.26526 0.00000 0.00023 -0.00274 -0.00253 1.26272 A10 2.15442 -0.00002 0.00028 0.00000 0.00030 2.15472 A11 2.15614 0.00001 -0.00017 0.00001 -0.00013 2.15601 A12 2.28320 -0.00001 0.00020 0.00431 0.00449 2.28769 A13 2.27427 0.00000 0.00003 0.00133 0.00133 2.27560 A14 1.97262 0.00001 -0.00011 -0.00002 -0.00016 1.97245 A15 0.46462 0.00002 -0.00100 0.00039 -0.00054 0.46408 A16 0.76670 0.00000 -0.00091 0.00042 -0.00054 0.76615 A17 1.74403 -0.00001 0.00044 -0.00397 -0.00358 1.74045 A18 1.74999 0.00002 -0.00021 -0.00160 -0.00182 1.74817 A19 1.68520 -0.00005 -0.00016 -0.00679 -0.00697 1.67823 A20 1.97767 -0.00001 -0.00001 -0.00012 -0.00009 1.97758 A21 2.15347 -0.00002 -0.00002 0.00028 0.00024 2.15371 A22 2.15199 0.00003 0.00002 -0.00015 -0.00015 2.15184 A23 1.73377 0.00001 -0.00096 -0.01185 -0.01283 1.72094 A24 2.12121 -0.00001 0.00008 0.00008 0.00017 2.12138 A25 2.16552 0.00004 -0.00015 -0.00006 -0.00022 2.16529 A26 1.99636 -0.00003 0.00007 -0.00002 0.00005 1.99641 A27 1.99514 0.00001 -0.00011 0.00005 -0.00005 1.99509 A28 2.16678 0.00001 0.00018 -0.00010 0.00005 2.16683 A29 2.12119 -0.00002 -0.00007 0.00006 0.00000 2.12119 A30 2.08117 0.00003 -0.00025 -0.00415 -0.00439 2.07678 A31 1.93771 -0.00003 0.00044 0.00060 0.00103 1.93874 A32 2.15570 -0.00001 -0.00001 -0.00013 -0.00012 2.15558 A33 2.15100 0.00000 -0.00002 0.00015 0.00012 2.15112 A34 1.97645 0.00001 0.00003 -0.00002 0.00000 1.97645 D1 3.14110 0.00001 0.00000 0.00015 0.00015 3.14126 D2 0.00046 0.00000 0.00009 -0.00023 -0.00012 0.00034 D3 -2.57832 0.00003 -0.00118 0.00011 -0.00101 -2.57933 D4 -2.17974 -0.00001 -0.00106 0.00099 -0.00011 -2.17985 D5 0.00224 0.00000 -0.00023 0.00042 0.00020 0.00243 D6 -3.13841 -0.00001 -0.00014 0.00005 -0.00007 -3.13848 D7 0.56600 0.00002 -0.00141 0.00039 -0.00097 0.56503 D8 0.96458 -0.00001 -0.00129 0.00127 -0.00007 0.96451 D9 -0.77520 0.00002 0.00145 0.00476 0.00618 -0.76901 D10 2.36734 0.00001 0.00155 0.00438 0.00591 2.37326 D11 -0.21143 0.00004 0.00027 0.00472 0.00502 -0.20641 D12 0.18715 0.00000 0.00039 0.00561 0.00592 0.19306 D13 -0.92348 0.00002 0.00150 0.00213 0.00363 -0.91985 D14 2.21906 0.00001 0.00159 0.00176 0.00336 2.22242 D15 -0.35972 0.00004 0.00032 0.00210 0.00247 -0.35725 D16 0.03886 0.00001 0.00044 0.00298 0.00337 0.04223 D17 3.00583 0.00005 -0.00013 -0.00041 -0.00046 3.00537 D18 -0.61309 0.00005 0.00023 -0.00688 -0.00656 -0.61965 D19 -1.59384 -0.00004 -0.00140 -0.00420 -0.00570 -1.59954 D20 1.07042 -0.00004 -0.00104 -0.01067 -0.01179 1.05863 D21 0.82877 0.00001 -0.00063 -0.00027 -0.00090 0.82787 D22 -2.79015 0.00000 -0.00027 -0.00674 -0.00700 -2.79715 D23 -2.66640 -0.00001 -0.00042 -0.00801 -0.00845 -2.67485 D24 -0.47388 0.00002 -0.00052 -0.01068 -0.01119 -0.48507 D25 -1.19399 -0.00001 -0.00110 -0.01659 -0.01771 -1.21170 D26 0.99854 0.00002 -0.00119 -0.01926 -0.02045 0.97809 D27 0.94363 0.00001 -0.00134 -0.00809 -0.00943 0.93420 D28 3.13616 0.00003 -0.00143 -0.01076 -0.01218 3.12399 D29 0.99817 -0.00002 0.00115 0.00700 0.00811 1.00628 D30 -1.38943 -0.00004 0.00017 -0.00148 -0.00137 -1.39080 D31 1.76296 -0.00005 0.00040 -0.00163 -0.00131 1.76165 D32 -1.86489 -0.00001 0.00045 0.00675 0.00719 -1.85769 D33 1.29261 -0.00002 0.00052 0.00672 0.00721 1.29982 D34 3.13001 0.00000 -0.00017 -0.00002 -0.00018 3.12983 D35 0.00432 -0.00001 -0.00010 -0.00005 -0.00016 0.00415 D36 0.00028 -0.00001 0.00008 -0.00018 -0.00012 0.00016 D37 -3.12541 -0.00002 0.00015 -0.00021 -0.00010 -3.12551 D38 2.34643 -0.00001 -0.00062 -0.00063 -0.00123 2.34519 D39 -0.80815 0.00000 -0.00070 -0.00062 -0.00131 -0.80946 D40 -0.78028 -0.00001 -0.00055 -0.00066 -0.00122 -0.78150 D41 2.34832 -0.00001 -0.00063 -0.00065 -0.00129 2.34703 D42 -0.52631 -0.00002 0.00062 -0.00728 -0.00664 -0.53295 D43 0.00316 0.00001 -0.00005 -0.00025 -0.00031 0.00285 D44 -3.12953 -0.00002 0.00010 0.00011 0.00021 -3.12932 D45 2.60140 -0.00002 0.00053 -0.00727 -0.00672 2.59468 D46 3.13087 0.00001 -0.00013 -0.00024 -0.00039 3.13048 D47 -0.00182 -0.00001 0.00001 0.00012 0.00013 -0.00169 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.023438 0.001800 NO RMS Displacement 0.006375 0.001200 NO Predicted change in Energy=-5.789774D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.760059 0.676547 -0.470140 2 1 0 -3.724830 1.052284 -0.157668 3 1 0 -2.227136 1.361202 -1.116604 4 6 0 -2.278911 -0.504446 -0.101737 5 1 0 -1.312009 -0.880048 -0.415786 6 1 0 -2.810663 -1.191667 0.541954 7 6 0 1.131392 -1.612043 0.501653 8 1 0 0.724161 -1.331152 1.463854 9 1 0 1.030580 -2.665519 0.286034 10 6 0 1.711979 -0.747014 -0.330400 11 1 0 2.123503 -1.066333 -1.292241 12 6 0 1.875699 0.686810 -0.045692 13 1 0 2.870931 1.080000 -0.271849 14 6 0 0.908560 1.470126 0.432586 15 1 0 -0.090103 1.117040 0.657964 16 1 0 1.041711 2.524341 0.626139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081480 0.000000 3 H 1.081978 1.805014 0.000000 4 C 1.327392 2.125375 2.124448 0.000000 5 H 2.126685 3.101973 2.520278 1.083791 0.000000 6 H 2.125351 2.522001 3.099751 1.081375 1.805640 7 C 4.617945 5.578192 4.768506 3.636071 2.710668 8 H 4.462171 5.301285 4.755805 3.486109 2.807584 9 H 5.109809 6.052508 5.366058 3.971565 3.027901 10 C 4.695229 5.729415 4.536443 4.004788 3.028117 11 H 5.250015 6.322878 4.985161 4.595026 3.550440 12 C 4.655160 5.613557 4.293589 4.322385 3.571204 13 H 5.648907 6.596808 5.175227 5.390759 4.621634 14 C 3.860499 4.689488 3.499206 3.787402 3.342751 15 H 2.931777 3.725679 2.788479 2.827940 2.575725 16 H 4.366879 5.049873 3.882706 4.553009 4.267959 6 7 8 9 10 6 H 0.000000 7 C 3.964611 0.000000 8 H 3.655727 1.081928 0.000000 9 H 4.122243 1.080031 1.806014 0.000000 10 C 4.627420 1.333293 2.129871 2.127195 0.000000 11 H 5.265546 2.121353 3.102313 2.498565 1.093825 12 C 5.082912 2.477560 2.770729 3.473093 1.470957 13 H 6.172784 3.297180 3.665370 4.210349 2.164389 14 C 4.574902 3.090985 2.990765 4.140039 2.478576 15 H 3.570019 2.994057 2.702985 3.962577 2.774718 16 H 5.353185 4.139229 3.958211 5.201004 3.473614 11 12 13 14 15 11 H 0.000000 12 C 2.165364 0.000000 13 H 2.491304 1.093725 0.000000 14 C 3.299203 1.333300 2.121162 0.000000 15 H 3.670214 2.131808 3.103812 1.082956 0.000000 16 H 4.212291 2.126831 2.497709 1.080075 1.806243 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 -2.862576 0.431385 -0.257053 2 1 0 -3.832529 0.705832 0.134699 3 1 0 -2.442119 1.181930 -0.913235 4 6 0 -2.250658 -0.710055 0.033873 5 1 0 -1.278715 -0.984121 -0.359594 6 1 0 -2.669919 -1.462961 0.687115 7 6 0 1.280860 -1.511999 0.359880 8 1 0 0.920094 -1.299407 1.357487 9 1 0 1.261093 -2.563328 0.113336 10 6 0 1.718879 -0.571922 -0.478013 11 1 0 2.087433 -0.822367 -1.476962 12 6 0 1.771482 0.861718 -0.153015 13 1 0 2.707918 1.352740 -0.432692 14 6 0 0.774018 1.536573 0.419108 15 1 0 -0.169531 1.085164 0.699712 16 1 0 0.824249 2.592320 0.641451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4008479 1.5905298 1.2497621 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 130.5019455452 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000409 -0.000288 Ang= -0.06 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) = 0.705924483149E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0034 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 0.000074602 -0.000106351 0.000026971 2 1 0.000012121 0.000030170 -0.000031314 3 1 -0.000028374 0.000043702 0.000019725 4 6 -0.000057390 -0.000002957 -0.000037745 5 1 0.000008111 0.000033730 -0.000011115 6 1 -0.000013616 0.000011975 0.000030333 7 6 -0.000132249 -0.000123385 0.000233737 8 1 0.000086750 -0.000065012 -0.000200044 9 1 -0.000000965 -0.000007297 0.000027204 10 6 0.000013515 0.000122658 -0.000001697 11 1 -0.000004505 0.000008283 0.000015009 12 6 -0.000100946 0.000162321 0.000003221 13 1 0.000003829 0.000012369 0.000012383 14 6 -0.000009325 -0.000133934 -0.000120188 15 1 0.000146437 0.000027610 0.000007811 16 1 0.000002005 -0.000013884 0.000025710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233737 RMS 0.000076099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213683 RMS 0.000040157 Search for a local minimum. Step number 71 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 63 65 66 67 68 69 70 71 DE= -6.01D-07 DEPred=-5.79D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.57D-02 DXMaxT set to 7.05D-01 ITU= 0 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 ITU= 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00028 0.00042 0.00097 0.00171 Eigenvalues --- 0.00464 0.00786 0.01168 0.01250 0.01433 Eigenvalues --- 0.01601 0.01805 0.01876 0.01992 0.02483 Eigenvalues --- 0.02741 0.03110 0.03426 0.03931 0.04090 Eigenvalues --- 0.04943 0.05351 0.05929 0.07729 0.08606 Eigenvalues --- 0.10603 0.10822 0.11813 0.22822 0.25555 Eigenvalues --- 0.26085 0.26652 0.26971 0.27269 0.27591 Eigenvalues --- 0.27652 0.27935 0.30831 0.43075 0.70743 Eigenvalues --- 0.81354 0.96580 Eigenvalue 1 is 1.99D-05 Eigenvector: R10 D26 D25 D28 D20 1 -0.32354 0.31528 0.29258 0.24554 0.22776 R9 D27 D29 D10 D9 1 -0.22469 0.22283 -0.19747 -0.18716 -0.18656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-2.60452918D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22608 -0.05618 -0.29209 -0.14742 0.26961 Iteration 1 RMS(Cart)= 0.00450778 RMS(Int)= 0.00008060 Iteration 2 RMS(Cart)= 0.00001751 RMS(Int)= 0.00007835 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04370 -0.00001 0.00000 0.00000 0.00001 2.04371 R2 2.04464 0.00000 -0.00001 0.00001 0.00001 2.04465 R3 2.50841 -0.00005 0.00007 -0.00011 0.00000 2.50841 R4 7.29529 -0.00004 -0.00045 0.00482 0.00441 7.29970 R5 5.54026 0.00005 -0.00266 0.01185 0.00909 5.54934 R6 2.04807 0.00000 -0.00002 0.00003 0.00001 2.04808 R7 2.04350 0.00002 0.00005 0.00003 0.00007 2.04357 R8 6.87118 -0.00003 0.00404 0.00353 0.00771 6.87889 R9 6.58779 0.00001 -0.00515 0.01617 0.01110 6.59889 R10 6.90832 0.00001 -0.00504 0.02134 0.01620 6.92452 R11 2.04455 -0.00021 -0.00022 -0.00028 -0.00067 2.04388 R12 2.04096 0.00000 0.00001 0.00000 0.00001 2.04097 R13 2.51956 0.00016 0.00011 0.00004 0.00016 2.51972 R14 2.06703 -0.00002 0.00002 0.00001 0.00003 2.06706 R15 2.77971 0.00004 -0.00003 -0.00001 -0.00005 2.77966 R16 2.06684 0.00001 0.00001 0.00000 0.00001 2.06685 R17 2.51957 -0.00019 -0.00009 0.00000 -0.00014 2.51943 R18 2.04649 -0.00009 0.00003 -0.00022 -0.00028 2.04621 R19 2.04105 -0.00001 0.00000 0.00001 0.00001 2.04106 A1 1.97379 -0.00003 -0.00063 0.00052 -0.00024 1.97356 A2 2.15589 -0.00001 0.00042 -0.00036 0.00008 2.15598 A3 2.35854 -0.00001 -0.00268 0.01057 0.00788 2.36642 A4 2.27712 0.00000 -0.00154 0.00877 0.00720 2.28432 A5 2.15350 0.00004 0.00021 -0.00016 0.00015 2.15365 A6 1.09457 0.00000 0.00166 -0.00654 -0.00502 1.08955 A7 1.25168 0.00000 0.00125 -0.00582 -0.00455 1.24713 A8 1.34235 0.00003 0.00040 -0.00150 -0.00097 1.34138 A9 1.26272 0.00002 -0.00001 -0.00108 -0.00104 1.26169 A10 2.15472 -0.00002 -0.00028 0.00021 -0.00005 2.15467 A11 2.15601 0.00001 0.00002 -0.00021 -0.00028 2.15573 A12 2.28769 0.00000 -0.00151 0.00305 0.00157 2.28926 A13 2.27560 0.00000 0.00010 -0.00071 -0.00055 2.27505 A14 1.97245 0.00001 0.00026 0.00001 0.00034 1.97279 A15 0.46408 0.00003 0.00038 -0.00315 -0.00294 0.46113 A16 0.76615 0.00000 -0.00013 -0.00344 -0.00346 0.76270 A17 1.74045 -0.00002 0.00105 -0.00104 0.00013 1.74058 A18 1.74817 0.00002 0.00160 -0.00085 0.00076 1.74893 A19 1.67823 -0.00005 0.00253 -0.00487 -0.00224 1.67598 A20 1.97758 -0.00001 -0.00017 0.00005 -0.00020 1.97737 A21 2.15371 -0.00003 0.00021 -0.00025 -0.00003 2.15368 A22 2.15184 0.00004 -0.00005 0.00020 0.00024 2.15208 A23 1.72094 0.00002 0.00606 -0.01015 -0.00409 1.71685 A24 2.12138 -0.00003 -0.00003 -0.00030 -0.00035 2.12103 A25 2.16529 0.00007 0.00003 0.00053 0.00062 2.16591 A26 1.99641 -0.00004 0.00000 -0.00024 -0.00027 1.99615 A27 1.99509 0.00003 0.00001 0.00006 0.00003 1.99512 A28 2.16683 -0.00003 0.00006 -0.00003 0.00010 2.16694 A29 2.12119 0.00000 -0.00007 -0.00002 -0.00013 2.12106 A30 2.07678 0.00002 0.00211 -0.00225 -0.00011 2.07667 A31 1.93874 -0.00002 -0.00122 -0.00031 -0.00151 1.93723 A32 2.15558 -0.00001 0.00012 -0.00003 0.00005 2.15563 A33 2.15112 0.00000 -0.00011 0.00001 -0.00008 2.15104 A34 1.97645 0.00001 0.00000 0.00003 0.00003 1.97648 D1 3.14126 0.00000 0.00000 -0.00008 -0.00011 3.14115 D2 0.00034 0.00000 -0.00030 -0.00021 -0.00055 -0.00020 D3 -2.57933 0.00002 0.00046 -0.00460 -0.00430 -2.58363 D4 -2.17985 -0.00002 -0.00031 -0.00470 -0.00486 -2.18471 D5 0.00243 0.00000 -0.00019 0.00008 -0.00013 0.00230 D6 -3.13848 0.00000 -0.00049 -0.00005 -0.00057 -3.13905 D7 0.56503 0.00002 0.00026 -0.00444 -0.00432 0.56071 D8 0.96451 -0.00002 -0.00051 -0.00453 -0.00488 0.95963 D9 -0.76901 0.00001 -0.00288 0.01193 0.00908 -0.75993 D10 2.37326 0.00001 -0.00318 0.01180 0.00865 2.38190 D11 -0.20641 0.00003 -0.00242 0.00741 0.00489 -0.20153 D12 0.19306 -0.00001 -0.00319 0.00732 0.00434 0.19740 D13 -0.91985 0.00002 -0.00182 0.00980 0.00795 -0.91189 D14 2.22242 0.00001 -0.00212 0.00967 0.00752 2.22994 D15 -0.35725 0.00004 -0.00136 0.00529 0.00376 -0.35349 D16 0.04223 0.00000 -0.00213 0.00519 0.00321 0.04544 D17 3.00537 0.00002 0.00157 -0.00143 0.00009 3.00546 D18 -0.61965 0.00003 0.00314 -0.00625 -0.00318 -0.62283 D19 -1.59954 -0.00003 0.00275 -0.01124 -0.00838 -1.60792 D20 1.05863 -0.00002 0.00433 -0.01606 -0.01166 1.04698 D21 0.82787 0.00000 0.00138 -0.00369 -0.00231 0.82556 D22 -2.79715 0.00001 0.00295 -0.00851 -0.00558 -2.80273 D23 -2.67485 0.00000 0.00395 -0.01139 -0.00734 -2.68219 D24 -0.48507 0.00002 0.00531 -0.01285 -0.00756 -0.49263 D25 -1.21170 -0.00002 0.00663 -0.02073 -0.01403 -1.22573 D26 0.97809 0.00001 0.00799 -0.02219 -0.01425 0.96384 D27 0.93420 0.00001 0.00465 -0.01493 -0.01025 0.92395 D28 3.12399 0.00004 0.00601 -0.01639 -0.01047 3.11352 D29 1.00628 -0.00001 -0.00448 0.01324 0.00886 1.01513 D30 -1.39080 -0.00003 -0.00071 -0.00022 -0.00082 -1.39162 D31 1.76165 -0.00004 -0.00053 -0.00034 -0.00070 1.76095 D32 -1.85769 0.00000 -0.00379 0.00434 0.00058 -1.85712 D33 1.29982 -0.00001 -0.00375 0.00426 0.00059 1.30041 D34 3.12983 0.00000 -0.00011 0.00000 -0.00015 3.12967 D35 0.00415 0.00000 -0.00008 -0.00008 -0.00014 0.00401 D36 0.00016 -0.00001 0.00009 -0.00014 -0.00002 0.00014 D37 -3.12551 -0.00001 0.00012 -0.00022 -0.00001 -3.12552 D38 2.34519 0.00000 0.00140 0.00103 0.00239 2.34758 D39 -0.80946 0.00001 0.00133 0.00116 0.00246 -0.80700 D40 -0.78150 -0.00001 0.00143 0.00096 0.00240 -0.77910 D41 2.34703 0.00000 0.00137 0.00109 0.00248 2.34951 D42 -0.53295 -0.00002 0.00164 -0.00586 -0.00430 -0.53725 D43 0.00285 0.00001 -0.00012 0.00022 0.00013 0.00298 D44 -3.12932 -0.00003 0.00003 -0.00022 -0.00020 -3.12952 D45 2.59468 -0.00001 0.00157 -0.00572 -0.00422 2.59046 D46 3.13048 0.00003 -0.00019 0.00036 0.00021 3.13069 D47 -0.00169 -0.00001 -0.00004 -0.00008 -0.00012 -0.00181 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.020090 0.001800 NO RMS Displacement 0.004510 0.001200 NO Predicted change in Energy=-5.442450D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762576 0.678174 -0.468759 2 1 0 -3.730704 1.048590 -0.160328 3 1 0 -2.227922 1.368976 -1.107210 4 6 0 -2.279711 -0.503499 -0.104806 5 1 0 -1.309459 -0.873679 -0.414959 6 1 0 -2.813331 -1.196348 0.531323 7 6 0 1.133373 -1.612621 0.504634 8 1 0 0.727079 -1.330613 1.466508 9 1 0 1.033135 -2.666565 0.291024 10 6 0 1.712458 -0.748377 -0.329416 11 1 0 2.123244 -1.069255 -1.291071 12 6 0 1.875626 0.686130 -0.047973 13 1 0 2.869664 1.079964 -0.278245 14 6 0 0.909456 1.469376 0.432163 15 1 0 -0.087911 1.115826 0.661799 16 1 0 1.042386 2.524052 0.623382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081485 0.000000 3 H 1.081981 1.804879 0.000000 4 C 1.327393 2.125428 2.124538 0.000000 5 H 2.126662 3.101997 2.520375 1.083797 0.000000 6 H 2.125224 2.521845 3.099740 1.081411 1.805878 7 C 4.623165 5.584216 4.773496 3.640152 2.712769 8 H 4.467458 5.308393 4.758554 3.491981 2.810017 9 H 5.115856 6.058074 5.373560 3.976240 3.033249 10 C 4.698978 5.734605 4.540346 4.005974 3.025723 11 H 5.253661 6.327129 4.991134 4.594923 3.548137 12 C 4.657257 5.619158 4.292711 4.322646 3.565452 13 H 5.649766 6.601496 5.172629 5.390130 4.615244 14 C 3.862833 4.696721 3.496124 3.788318 3.336330 15 H 2.936585 3.735017 2.788032 2.830880 2.570936 16 H 4.367811 5.057032 3.876088 4.553312 4.260739 6 7 8 9 10 6 H 0.000000 7 C 3.968686 0.000000 8 H 3.664301 1.081575 0.000000 9 H 4.124874 1.080035 1.805603 0.000000 10 C 4.628641 1.333378 2.129628 2.127409 0.000000 11 H 5.263749 2.121238 3.101908 2.498552 1.093842 12 C 5.085826 2.478017 2.771293 3.473510 1.470933 13 H 6.175227 3.298124 3.666841 4.211103 2.164388 14 C 4.579853 3.090970 2.990497 4.140196 2.478557 15 H 3.576462 2.993436 2.701265 3.962411 2.774723 16 H 5.358769 4.139377 3.958374 5.201255 3.473559 11 12 13 14 15 11 H 0.000000 12 C 2.165175 0.000000 13 H 2.490402 1.093729 0.000000 14 C 3.299616 1.333225 2.121023 0.000000 15 H 3.671170 2.131641 3.103582 1.082807 0.000000 16 H 4.212510 2.126726 2.497452 1.080082 1.806142 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 -2.865553 0.430521 -0.254474 2 1 0 -3.838802 0.698330 0.133695 3 1 0 -2.444149 1.187978 -0.902055 4 6 0 -2.251137 -0.710992 0.030855 5 1 0 -1.275925 -0.978313 -0.359168 6 1 0 -2.671493 -1.470317 0.675973 7 6 0 1.284483 -1.511561 0.361300 8 1 0 0.924539 -1.298853 1.358798 9 1 0 1.266339 -2.563186 0.115883 10 6 0 1.719949 -0.571309 -0.477862 11 1 0 2.087941 -0.822279 -1.476905 12 6 0 1.770526 0.862849 -0.154946 13 1 0 2.704934 1.355560 -0.438425 14 6 0 0.773693 1.536353 0.419690 15 1 0 -0.167768 1.083434 0.704271 16 1 0 0.822621 2.592479 0.640556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4009275 1.5885958 1.2484716 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 130.4864892287 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000229 -0.000085 -0.000353 Ang= -0.05 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) = 0.705916727619E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0034 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 0.000071692 -0.000084483 0.000014396 2 1 0.000013474 0.000021364 -0.000020112 3 1 -0.000022029 0.000026300 0.000011426 4 6 -0.000063501 0.000030696 -0.000005512 5 1 -0.000000864 0.000016983 -0.000004161 6 1 0.000006462 -0.000003987 0.000002338 7 6 -0.000037417 -0.000047260 0.000079771 8 1 0.000014365 -0.000016012 -0.000040079 9 1 0.000011451 0.000001851 -0.000003255 10 6 -0.000004226 0.000019442 -0.000010840 11 1 -0.000004611 0.000002353 0.000003846 12 6 -0.000032790 0.000072443 0.000002769 13 1 0.000011292 0.000006386 0.000004977 14 6 -0.000032740 -0.000055516 -0.000071630 15 1 0.000074920 0.000013188 0.000016177 16 1 -0.000005477 -0.000003749 0.000019891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084483 RMS 0.000033934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064715 RMS 0.000016061 Search for a local minimum. Step number 72 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 63 65 66 67 68 69 70 71 72 DE= -7.76D-07 DEPred=-5.44D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 4.80D-02 DXMaxT set to 7.05D-01 ITU= 0 0 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 ITU= 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00027 0.00046 0.00088 0.00173 Eigenvalues --- 0.00457 0.00779 0.01127 0.01183 0.01441 Eigenvalues --- 0.01603 0.01720 0.01862 0.01980 0.02486 Eigenvalues --- 0.02676 0.03073 0.03305 0.03865 0.04317 Eigenvalues --- 0.04868 0.05402 0.05939 0.07736 0.08564 Eigenvalues --- 0.10558 0.10807 0.11367 0.23250 0.25299 Eigenvalues --- 0.26106 0.26263 0.26899 0.27257 0.27455 Eigenvalues --- 0.27661 0.27804 0.28541 0.42803 0.71182 Eigenvalues --- 0.81840 0.89775 Eigenvalue 1 is 2.35D-05 Eigenvector: D26 R10 D25 D28 D20 1 0.33105 -0.31157 0.30521 0.24843 0.23446 R9 D27 D29 D24 D9 1 -0.23055 0.22259 -0.19709 0.18832 -0.17976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-8.02893215D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.34638 -0.47583 -0.50554 -0.20018 -0.16483 Iteration 1 RMS(Cart)= 0.02069617 RMS(Int)= 0.00040571 Iteration 2 RMS(Cart)= 0.00034012 RMS(Int)= 0.00023956 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00023956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04371 -0.00001 0.00000 -0.00001 -0.00001 2.04370 R2 2.04465 0.00000 -0.00001 -0.00001 -0.00002 2.04463 R3 2.50841 -0.00005 0.00000 -0.00006 -0.00015 2.50826 R4 7.29970 -0.00003 0.01472 -0.00550 0.00909 7.30879 R5 5.54934 0.00003 0.03290 0.00046 0.03366 5.58301 R6 2.04808 -0.00001 0.00003 0.00006 0.00010 2.04818 R7 2.04357 0.00000 0.00006 -0.00007 0.00003 2.04360 R8 6.87889 0.00000 0.00506 -0.00341 0.00136 6.88025 R9 6.59889 0.00001 0.04130 0.00323 0.04427 6.64316 R10 6.92452 0.00000 0.05213 0.00228 0.05463 6.97916 R11 2.04388 -0.00005 -0.00046 0.00002 -0.00003 2.04385 R12 2.04097 0.00000 0.00001 0.00001 0.00002 2.04099 R13 2.51972 0.00005 0.00016 -0.00005 0.00009 2.51981 R14 2.06706 -0.00001 0.00002 0.00002 0.00004 2.06710 R15 2.77966 0.00003 -0.00008 0.00001 -0.00008 2.77958 R16 2.06685 0.00001 0.00000 0.00003 0.00003 2.06688 R17 2.51943 -0.00006 -0.00010 0.00008 0.00009 2.51952 R18 2.04621 -0.00004 0.00009 -0.00023 0.00009 2.04630 R19 2.04106 0.00000 0.00002 0.00001 0.00003 2.04109 A1 1.97356 -0.00002 -0.00069 0.00009 0.00011 1.97367 A2 2.15598 -0.00001 0.00049 -0.00026 0.00001 2.15599 A3 2.36642 -0.00001 0.02542 0.00335 0.02873 2.39515 A4 2.28432 0.00000 0.02043 0.00198 0.02241 2.30672 A5 2.15365 0.00003 0.00020 0.00017 -0.00013 2.15352 A6 1.08955 0.00000 -0.01576 -0.00147 -0.01657 1.07297 A7 1.24713 0.00000 -0.01367 -0.00032 -0.01395 1.23318 A8 1.34138 0.00002 -0.00371 -0.00089 -0.00496 1.33642 A9 1.26169 0.00002 -0.00236 -0.00107 -0.00352 1.25817 A10 2.15467 -0.00001 -0.00024 -0.00012 -0.00031 2.15435 A11 2.15573 0.00001 -0.00006 0.00024 0.00037 2.15610 A12 2.28926 -0.00001 0.00771 0.00199 0.00949 2.29875 A13 2.27505 0.00000 -0.00230 0.00011 -0.00238 2.27266 A14 1.97279 0.00000 0.00031 -0.00012 -0.00006 1.97274 A15 0.46113 0.00001 -0.00671 0.00019 -0.00597 0.45516 A16 0.76270 0.00000 -0.00690 0.00027 -0.00699 0.75570 A17 1.74058 -0.00001 -0.00359 -0.00194 -0.00575 1.73483 A18 1.74893 0.00001 -0.00351 0.00071 -0.00282 1.74612 A19 1.67598 -0.00002 -0.01248 -0.00338 -0.01604 1.65994 A20 1.97737 0.00000 -0.00029 0.00018 0.00003 1.97741 A21 2.15368 0.00000 0.00009 0.00004 0.00013 2.15381 A22 2.15208 0.00000 0.00020 -0.00022 -0.00016 2.15191 A23 1.71685 0.00000 -0.02800 -0.00488 -0.03293 1.68392 A24 2.12103 -0.00001 -0.00021 -0.00011 -0.00028 2.12075 A25 2.16591 0.00003 0.00036 0.00016 0.00043 2.16634 A26 1.99615 -0.00001 -0.00015 -0.00005 -0.00015 1.99599 A27 1.99512 0.00001 0.00013 -0.00003 0.00023 1.99535 A28 2.16694 -0.00002 -0.00001 0.00008 -0.00019 2.16674 A29 2.12106 0.00000 -0.00012 -0.00006 -0.00004 2.12102 A30 2.07667 0.00001 -0.00759 -0.00157 -0.00927 2.06739 A31 1.93723 -0.00001 0.00044 -0.00061 -0.00027 1.93696 A32 2.15563 0.00000 0.00019 -0.00002 0.00025 2.15588 A33 2.15104 0.00000 -0.00028 0.00016 -0.00025 2.15080 A34 1.97648 0.00000 0.00008 -0.00013 0.00000 1.97648 D1 3.14115 0.00000 -0.00005 -0.00002 0.00001 3.14116 D2 -0.00020 0.00000 -0.00070 0.00004 -0.00056 -0.00077 D3 -2.58363 0.00001 -0.01012 -0.00014 -0.00985 -2.59348 D4 -2.18471 0.00000 -0.00987 0.00030 -0.00995 -2.19465 D5 0.00230 0.00000 0.00010 -0.00010 0.00005 0.00236 D6 -3.13905 0.00000 -0.00055 -0.00004 -0.00052 -3.13957 D7 0.56071 0.00001 -0.00997 -0.00023 -0.00980 0.55090 D8 0.95963 -0.00001 -0.00972 0.00021 -0.00990 0.94973 D9 -0.75993 0.00001 0.02919 0.00345 0.03252 -0.72741 D10 2.38190 0.00001 0.02854 0.00351 0.03195 2.41385 D11 -0.20153 0.00001 0.01912 0.00333 0.02267 -0.17886 D12 0.19740 0.00000 0.01938 0.00377 0.02257 0.21997 D13 -0.91189 0.00001 0.02320 0.00170 0.02494 -0.88696 D14 2.22994 0.00001 0.02255 0.00176 0.02437 2.25431 D15 -0.35349 0.00001 0.01313 0.00158 0.01508 -0.33841 D16 0.04544 0.00000 0.01338 0.00202 0.01498 0.06042 D17 3.00546 0.00002 -0.00140 -0.00065 -0.00179 3.00367 D18 -0.62283 0.00002 -0.01571 -0.00440 -0.01971 -0.64254 D19 -1.60792 -0.00002 -0.02728 -0.00336 -0.03116 -1.63908 D20 1.04698 -0.00001 -0.04159 -0.00711 -0.04907 0.99790 D21 0.82556 0.00001 -0.00845 -0.00073 -0.00920 0.81636 D22 -2.80273 0.00001 -0.02277 -0.00448 -0.02711 -2.82984 D23 -2.68219 0.00001 -0.03026 -0.00557 -0.03601 -2.71820 D24 -0.49263 0.00001 -0.03487 -0.00661 -0.04149 -0.53411 D25 -1.22573 0.00000 -0.05415 -0.00989 -0.06418 -1.28991 D26 0.96384 0.00000 -0.05876 -0.01093 -0.06966 0.89418 D27 0.92395 0.00001 -0.03811 -0.00596 -0.04406 0.87989 D28 3.11352 0.00000 -0.04273 -0.00701 -0.04954 3.06397 D29 1.01513 0.00000 0.03375 0.00543 0.03904 1.05418 D30 -1.39162 -0.00001 0.00029 -0.00125 -0.00134 -1.39296 D31 1.76095 -0.00002 0.00025 -0.00127 -0.00154 1.75941 D32 -1.85712 0.00000 0.01309 0.00173 0.01472 -1.84240 D33 1.30041 0.00000 0.01308 0.00177 0.01458 1.31499 D34 3.12967 0.00001 -0.00017 0.00014 0.00001 3.12969 D35 0.00401 0.00000 -0.00018 0.00017 -0.00012 0.00389 D36 0.00014 0.00000 -0.00021 0.00012 -0.00021 -0.00007 D37 -3.12552 0.00000 -0.00022 0.00015 -0.00034 -3.12586 D38 2.34758 0.00000 0.00330 0.00146 0.00484 2.35242 D39 -0.80700 0.00001 0.00336 0.00146 0.00487 -0.80212 D40 -0.77910 0.00000 0.00329 0.00149 0.00471 -0.77439 D41 2.34951 0.00000 0.00336 0.00150 0.00475 2.35426 D42 -0.53725 -0.00001 -0.01639 -0.00474 -0.02090 -0.55816 D43 0.00298 0.00002 -0.00044 0.00033 -0.00025 0.00273 D44 -3.12952 -0.00001 -0.00005 -0.00020 -0.00018 -3.12970 D45 2.59046 -0.00001 -0.01632 -0.00473 -0.02087 2.56959 D46 3.13069 0.00002 -0.00036 0.00034 -0.00021 3.13048 D47 -0.00181 -0.00001 0.00003 -0.00019 -0.00014 -0.00195 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.093063 0.001800 NO RMS Displacement 0.020768 0.001200 NO Predicted change in Energy=-1.093046D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765170 0.681822 -0.465221 2 1 0 -3.746349 1.028302 -0.170532 3 1 0 -2.226648 1.398267 -1.071327 4 6 0 -2.271922 -0.501688 -0.122045 5 1 0 -1.288475 -0.847560 -0.418578 6 1 0 -2.808733 -1.220264 0.482076 7 6 0 1.135427 -1.612017 0.520678 8 1 0 0.743691 -1.323871 1.486743 9 1 0 1.031647 -2.667229 0.315109 10 6 0 1.702104 -0.753284 -0.327544 11 1 0 2.098206 -1.080733 -1.293162 12 6 0 1.869956 0.683000 -0.058420 13 1 0 2.858957 1.076078 -0.310707 14 6 0 0.912828 1.468627 0.435854 15 1 0 -0.079715 1.116149 0.687242 16 1 0 1.049002 2.524529 0.617899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081482 0.000000 3 H 1.081972 1.804937 0.000000 4 C 1.327313 2.125360 2.124386 0.000000 5 H 2.126455 3.101859 2.519919 1.083848 0.000000 6 H 2.125371 2.522116 3.099773 1.081425 1.805899 7 C 4.631236 5.592923 4.785377 3.640872 2.709593 8 H 4.488326 5.332892 4.772491 3.515410 2.826096 9 H 5.122584 6.059871 5.391377 3.974196 3.038495 10 C 4.694148 5.734487 4.540647 3.987282 2.993450 11 H 5.238750 6.314043 4.989891 4.561230 3.505549 12 C 4.652943 5.628027 4.280158 4.308444 3.528175 13 H 5.640046 6.606966 5.152255 5.371300 4.573097 14 C 3.867643 4.719059 3.483224 3.786294 3.307645 15 H 2.954400 3.766656 2.789530 2.842203 2.557361 16 H 4.372256 5.084851 3.853807 4.553465 4.231911 6 7 8 9 10 6 H 0.000000 7 C 3.963755 0.000000 8 H 3.693211 1.081558 0.000000 9 H 4.107322 1.080046 1.805617 0.000000 10 C 4.606648 1.333426 2.129733 2.127369 0.000000 11 H 5.220056 2.121137 3.101886 2.498210 1.093864 12 C 5.079831 2.478304 2.771919 3.473661 1.470889 13 H 6.166393 3.299638 3.669459 4.212250 2.164522 14 C 4.591545 3.089841 2.988482 4.139324 2.478432 15 H 3.598397 2.991188 2.696460 3.960752 2.774789 16 H 5.378108 4.138591 3.957056 5.200609 3.473394 11 12 13 14 15 11 H 0.000000 12 C 2.165050 0.000000 13 H 2.489135 1.093746 0.000000 14 C 3.300584 1.333271 2.121054 0.000000 15 H 3.673096 2.131865 3.103756 1.082856 0.000000 16 H 4.213181 2.126641 2.497250 1.080098 1.806196 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 -2.869160 0.428345 -0.242753 2 1 0 -3.853790 0.668714 0.134511 3 1 0 -2.447107 1.212708 -0.857008 4 6 0 -2.242656 -0.712489 0.017540 5 1 0 -1.255970 -0.951975 -0.361700 6 1 0 -2.662959 -1.498742 0.629612 7 6 0 1.292379 -1.508784 0.371632 8 1 0 0.948554 -1.291266 1.373748 9 1 0 1.273135 -2.561870 0.132593 10 6 0 1.710935 -0.572310 -0.480339 11 1 0 2.062821 -0.828519 -1.483868 12 6 0 1.762733 0.863995 -0.167516 13 1 0 2.688813 1.358717 -0.473957 14 6 0 0.775627 1.537084 0.424247 15 1 0 -0.157851 1.082437 0.731643 16 1 0 0.825210 2.594748 0.637561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3950176 1.5915610 1.2506440 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 130.5143574284 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000303 -0.000805 -0.000791 Ang= -0.13 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) = 0.705906710384E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0034 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 0.000013467 -0.000009246 -0.000002830 2 1 0.000016692 0.000030914 -0.000018691 3 1 -0.000031445 0.000031540 0.000004006 4 6 0.000007610 -0.000041608 0.000049816 5 1 0.000000276 -0.000018317 -0.000007380 6 1 -0.000005397 0.000012768 -0.000025105 7 6 -0.000014070 -0.000004207 0.000050718 8 1 0.000014049 -0.000016605 -0.000036323 9 1 0.000012489 -0.000002454 0.000007141 10 6 0.000010738 -0.000013823 -0.000034273 11 1 -0.000001689 -0.000004459 0.000001861 12 6 -0.000094031 0.000057353 0.000051329 13 1 -0.000002791 -0.000003767 0.000011772 14 6 -0.000037623 -0.000041306 -0.000073750 15 1 0.000130740 0.000024378 -0.000000695 16 1 -0.000019015 -0.000001162 0.000022404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130740 RMS 0.000034666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092215 RMS 0.000018550 Search for a local minimum. Step number 73 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 69 70 71 72 73 DE= -1.00D-06 DEPred=-1.09D-06 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.1854D+00 5.9020D-01 Trust test= 9.16D-01 RLast= 1.97D-01 DXMaxT set to 7.05D-01 ITU= 1 0 0 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 ITU= -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00025 0.00046 0.00084 0.00170 Eigenvalues --- 0.00444 0.00792 0.01091 0.01186 0.01456 Eigenvalues --- 0.01571 0.01666 0.01862 0.01984 0.02462 Eigenvalues --- 0.02611 0.02972 0.03302 0.03880 0.04128 Eigenvalues --- 0.04911 0.05256 0.05880 0.07726 0.08576 Eigenvalues --- 0.10555 0.10782 0.11368 0.23598 0.24944 Eigenvalues --- 0.25536 0.26164 0.26935 0.27217 0.27454 Eigenvalues --- 0.27688 0.27923 0.28337 0.43006 0.71344 Eigenvalues --- 0.81522 0.89649 Eigenvalue 1 is 3.10D-05 Eigenvector: R10 D26 D25 D28 D20 1 -0.32548 0.31857 0.29742 0.24689 0.23741 D27 R9 D29 D24 D10 1 0.22575 -0.22410 -0.19804 0.18456 -0.18404 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-8.69938163D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.79797 0.89668 -0.37796 -0.23998 -0.07671 Iteration 1 RMS(Cart)= 0.00197727 RMS(Int)= 0.00005190 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00005184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04370 -0.00001 0.00000 -0.00001 0.00000 2.04370 R2 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 R3 2.50826 0.00005 0.00006 0.00000 0.00005 2.50831 R4 7.30879 -0.00004 0.00332 -0.00391 -0.00061 7.30817 R5 5.58301 0.00004 0.00421 -0.00123 0.00304 5.58605 R6 2.04818 0.00001 -0.00001 0.00002 0.00002 2.04819 R7 2.04360 -0.00002 0.00001 -0.00005 -0.00003 2.04357 R8 6.88025 0.00000 0.00456 -0.00066 0.00385 6.88410 R9 6.64316 0.00000 0.00505 -0.00101 0.00399 6.64715 R10 6.97916 0.00001 0.00672 -0.00091 0.00585 6.98501 R11 2.04385 -0.00004 -0.00041 0.00002 -0.00031 2.04354 R12 2.04099 0.00000 0.00000 0.00000 0.00000 2.04100 R13 2.51981 0.00002 0.00009 -0.00005 0.00004 2.51985 R14 2.06710 0.00000 0.00001 0.00000 0.00001 2.06711 R15 2.77958 0.00004 -0.00002 0.00001 -0.00002 2.77956 R16 2.06688 -0.00001 0.00000 0.00002 0.00001 2.06689 R17 2.51952 -0.00008 -0.00013 0.00004 -0.00008 2.51944 R18 2.04630 -0.00009 -0.00012 -0.00013 -0.00021 2.04609 R19 2.04109 0.00000 0.00000 0.00001 0.00001 2.04110 A1 1.97367 -0.00003 -0.00048 -0.00031 -0.00060 1.97307 A2 2.15599 0.00000 0.00026 -0.00003 0.00016 2.15615 A3 2.39515 -0.00001 0.00241 0.00010 0.00249 2.39764 A4 2.30672 0.00000 0.00240 -0.00024 0.00214 2.30886 A5 2.15352 0.00003 0.00022 0.00034 0.00044 2.15396 A6 1.07297 0.00001 -0.00145 0.00005 -0.00124 1.07174 A7 1.23318 0.00001 -0.00134 0.00068 -0.00063 1.23255 A8 1.33642 0.00001 -0.00037 0.00011 -0.00033 1.33609 A9 1.25817 0.00000 -0.00045 -0.00023 -0.00069 1.25748 A10 2.15435 0.00000 0.00000 -0.00021 -0.00018 2.15417 A11 2.15610 0.00000 -0.00023 0.00011 -0.00010 2.15600 A12 2.29875 -0.00001 0.00044 0.00005 0.00043 2.29918 A13 2.27266 -0.00001 0.00004 -0.00038 -0.00039 2.27228 A14 1.97274 0.00000 0.00024 0.00010 0.00028 1.97302 A15 0.45516 0.00001 -0.00125 0.00060 -0.00054 0.45463 A16 0.75570 0.00000 -0.00138 0.00061 -0.00085 0.75485 A17 1.73483 0.00000 0.00031 -0.00026 0.00002 1.73485 A18 1.74612 0.00002 0.00028 0.00093 0.00121 1.74732 A19 1.65994 -0.00002 -0.00047 -0.00069 -0.00119 1.65876 A20 1.97741 0.00000 -0.00019 0.00004 -0.00012 1.97728 A21 2.15381 0.00000 0.00003 -0.00001 0.00003 2.15384 A22 2.15191 0.00000 0.00015 -0.00003 0.00010 2.15201 A23 1.68392 0.00000 -0.00079 -0.00015 -0.00095 1.68297 A24 2.12075 0.00000 -0.00013 -0.00001 -0.00013 2.12062 A25 2.16634 -0.00001 0.00025 -0.00006 0.00018 2.16652 A26 1.99599 0.00001 -0.00012 0.00007 -0.00004 1.99595 A27 1.99535 -0.00001 -0.00003 -0.00007 -0.00007 1.99528 A28 2.16674 0.00003 0.00011 0.00015 0.00020 2.16695 A29 2.12102 -0.00002 -0.00008 -0.00008 -0.00013 2.12088 A30 2.06739 0.00000 0.00022 -0.00020 0.00000 2.06739 A31 1.93696 -0.00002 -0.00054 -0.00076 -0.00132 1.93564 A32 2.15588 -0.00002 -0.00001 -0.00008 -0.00008 2.15580 A33 2.15080 0.00002 -0.00001 0.00014 0.00010 2.15090 A34 1.97648 0.00000 0.00002 -0.00006 -0.00002 1.97646 D1 3.14116 0.00000 -0.00004 -0.00008 -0.00011 3.14105 D2 -0.00077 0.00001 -0.00030 0.00021 -0.00008 -0.00084 D3 -2.59348 0.00001 -0.00169 0.00059 -0.00103 -2.59451 D4 -2.19465 0.00000 -0.00187 0.00052 -0.00141 -2.19607 D5 0.00236 0.00000 -0.00002 -0.00005 -0.00006 0.00230 D6 -3.13957 0.00000 -0.00028 0.00024 -0.00003 -3.13960 D7 0.55090 0.00000 -0.00167 0.00061 -0.00099 0.54992 D8 0.94973 -0.00001 -0.00185 0.00055 -0.00137 0.94836 D9 -0.72741 0.00000 0.00277 0.00011 0.00285 -0.72455 D10 2.41385 0.00000 0.00251 0.00040 0.00288 2.41674 D11 -0.17886 0.00000 0.00112 0.00078 0.00193 -0.17693 D12 0.21997 -0.00001 0.00094 0.00072 0.00155 0.22151 D13 -0.88696 0.00001 0.00261 -0.00052 0.00209 -0.88487 D14 2.25431 0.00001 0.00234 -0.00022 0.00212 2.25643 D15 -0.33841 0.00001 0.00095 0.00015 0.00116 -0.33724 D16 0.06042 0.00000 0.00077 0.00009 0.00078 0.06120 D17 3.00367 0.00001 0.00032 0.00043 0.00082 3.00449 D18 -0.64254 0.00002 -0.00046 -0.00101 -0.00136 -0.64390 D19 -1.63908 -0.00002 -0.00240 -0.00005 -0.00258 -1.64166 D20 0.99790 -0.00001 -0.00318 -0.00149 -0.00476 0.99314 D21 0.81636 0.00000 -0.00053 0.00031 -0.00022 0.81614 D22 -2.82984 0.00001 -0.00131 -0.00113 -0.00241 -2.83225 D23 -2.71820 0.00000 -0.00160 -0.00162 -0.00325 -2.72145 D24 -0.53411 0.00000 -0.00155 -0.00164 -0.00320 -0.53731 D25 -1.28991 0.00001 -0.00373 -0.00155 -0.00531 -1.29521 D26 0.89418 0.00001 -0.00368 -0.00156 -0.00525 0.88892 D27 0.87989 0.00000 -0.00261 -0.00138 -0.00398 0.87591 D28 3.06397 0.00000 -0.00257 -0.00139 -0.00393 3.06004 D29 1.05418 0.00000 0.00211 0.00122 0.00332 1.05750 D30 -1.39296 -0.00002 -0.00036 -0.00074 -0.00117 -1.39414 D31 1.75941 -0.00002 -0.00023 -0.00077 -0.00111 1.75830 D32 -1.84240 -0.00001 -0.00003 -0.00050 -0.00055 -1.84295 D33 1.31499 -0.00001 0.00001 -0.00039 -0.00043 1.31456 D34 3.12969 0.00000 -0.00014 0.00018 0.00004 3.12973 D35 0.00389 0.00000 -0.00009 0.00028 0.00016 0.00405 D36 -0.00007 0.00000 0.00000 0.00014 0.00012 0.00005 D37 -3.12586 -0.00001 0.00004 0.00025 0.00024 -3.12562 D38 2.35242 -0.00001 0.00056 0.00137 0.00194 2.35436 D39 -0.80212 0.00000 0.00059 0.00140 0.00199 -0.80013 D40 -0.77439 -0.00001 0.00060 0.00147 0.00206 -0.77233 D41 2.35426 -0.00001 0.00063 0.00150 0.00210 2.35636 D42 -0.55816 0.00000 -0.00105 -0.00203 -0.00304 -0.56120 D43 0.00273 0.00001 0.00001 0.00030 0.00028 0.00301 D44 -3.12970 -0.00001 -0.00004 -0.00012 -0.00014 -3.12984 D45 2.56959 0.00000 -0.00102 -0.00200 -0.00299 2.56660 D46 3.13048 0.00001 0.00004 0.00033 0.00033 3.13081 D47 -0.00195 0.00000 -0.00001 -0.00009 -0.00009 -0.00204 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007925 0.001800 NO RMS Displacement 0.001977 0.001200 NO Predicted change in Energy=-2.075914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765677 0.682903 -0.464725 2 1 0 -3.747793 1.027885 -0.171411 3 1 0 -2.226899 1.401618 -1.067908 4 6 0 -2.272055 -0.501004 -0.123364 5 1 0 -1.287639 -0.845099 -0.418777 6 1 0 -2.809552 -1.221454 0.477883 7 6 0 1.136609 -1.612435 0.522008 8 1 0 0.744687 -1.323725 1.487647 9 1 0 1.033831 -2.667984 0.317662 10 6 0 1.702459 -0.754036 -0.327138 11 1 0 2.098764 -1.082246 -1.292420 12 6 0 1.869255 0.682669 -0.059664 13 1 0 2.857318 1.076558 -0.314376 14 6 0 0.912484 1.467850 0.435903 15 1 0 -0.078978 1.114589 0.689955 16 1 0 1.047992 2.524041 0.616791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081480 0.000000 3 H 1.081972 1.804579 0.000000 4 C 1.327338 2.125469 2.124659 0.000000 5 H 2.126381 3.101874 2.520182 1.083856 0.000000 6 H 2.125326 2.522183 3.099913 1.081411 1.806063 7 C 4.633579 5.595490 4.788062 3.642907 2.711247 8 H 4.490096 5.335252 4.773748 3.517521 2.827345 9 H 5.126093 6.063215 5.395723 3.977334 3.042117 10 C 4.695526 5.736266 4.542625 3.987770 2.992888 11 H 5.240575 6.315976 4.993130 4.561644 3.505313 12 C 4.652599 5.628756 4.279243 4.307620 3.525481 13 H 5.638763 6.606838 5.150023 5.369884 4.569938 14 C 3.867318 4.720232 3.481603 3.785559 3.304656 15 H 2.956010 3.769572 2.790346 2.842748 2.555489 16 H 4.370760 5.085204 3.850058 4.552080 4.228318 6 7 8 9 10 6 H 0.000000 7 C 3.965728 0.000000 8 H 3.696308 1.081395 0.000000 9 H 4.109709 1.080049 1.805409 0.000000 10 C 4.607037 1.333448 2.129629 2.127447 0.000000 11 H 5.219667 2.121083 3.101711 2.498203 1.093869 12 C 5.079948 2.478429 2.772082 3.473785 1.470878 13 H 6.166195 3.300161 3.670403 4.212621 2.164471 14 C 4.592132 3.089628 2.987844 4.139303 2.478521 15 H 3.599737 2.990404 2.694459 3.960405 2.774844 16 H 5.378538 4.138510 3.956726 5.200654 3.473488 11 12 13 14 15 11 H 0.000000 12 C 2.165014 0.000000 13 H 2.488455 1.093754 0.000000 14 C 3.301113 1.333231 2.120945 0.000000 15 H 3.674025 2.131689 3.103541 1.082744 0.000000 16 H 4.213611 2.126668 2.497187 1.080103 1.806092 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 -2.870063 0.427285 -0.241793 2 1 0 -3.855743 0.665222 0.134264 3 1 0 -2.448399 1.214385 -0.852806 4 6 0 -2.242387 -0.713458 0.016189 5 1 0 -1.254665 -0.950219 -0.362088 6 1 0 -2.662759 -1.502095 0.625113 7 6 0 1.294895 -1.508209 0.372249 8 1 0 0.950700 -1.290766 1.374079 9 1 0 1.277563 -2.561501 0.133961 10 6 0 1.711809 -0.571485 -0.480286 11 1 0 2.064122 -0.827805 -1.483642 12 6 0 1.761309 0.865114 -0.168495 13 1 0 2.685798 1.361458 -0.477138 14 6 0 0.774220 1.536776 0.424828 15 1 0 -0.157540 1.080536 0.734670 16 1 0 0.822226 2.594659 0.637429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3952504 1.5910802 1.2503896 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 130.5112033476 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000128 -0.000023 -0.000342 Ang= -0.04 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) = 0.705904499401E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0034 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 -0.000005857 -0.000003195 -0.000000485 2 1 0.000006338 0.000007680 0.000001088 3 1 0.000003367 -0.000002600 0.000004131 4 6 0.000001745 0.000031829 0.000017046 5 1 -0.000003681 -0.000033259 0.000004570 6 1 0.000003413 0.000002792 -0.000025553 7 6 0.000015840 0.000000358 -0.000009067 8 1 -0.000014460 0.000007738 0.000039071 9 1 0.000012759 0.000000315 -0.000009002 10 6 0.000006807 -0.000035466 -0.000034286 11 1 -0.000002081 -0.000004037 -0.000001050 12 6 -0.000036540 0.000029182 0.000027543 13 1 0.000002171 -0.000003793 0.000005164 14 6 -0.000042132 -0.000013629 -0.000033211 15 1 0.000066831 0.000016785 0.000001982 16 1 -0.000014521 -0.000000699 0.000012059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066831 RMS 0.000020072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048964 RMS 0.000009964 Search for a local minimum. Step number 74 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 69 70 71 72 73 74 DE= -2.21D-07 DEPred=-2.08D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.82D-02 DXMaxT set to 7.05D-01 ITU= 0 1 0 0 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 ITU= 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00024 0.00046 0.00087 0.00165 Eigenvalues --- 0.00475 0.00661 0.01108 0.01186 0.01431 Eigenvalues --- 0.01609 0.01785 0.01872 0.01985 0.02440 Eigenvalues --- 0.02701 0.03224 0.03354 0.03803 0.04628 Eigenvalues --- 0.04811 0.05311 0.05972 0.07744 0.08641 Eigenvalues --- 0.10560 0.10780 0.11347 0.22222 0.25376 Eigenvalues --- 0.26087 0.26868 0.26955 0.27348 0.27539 Eigenvalues --- 0.27666 0.27950 0.30471 0.42587 0.71579 Eigenvalues --- 0.81732 0.90373 Eigenvalue 1 is 2.00D-05 Eigenvector: R10 D26 D25 D28 D20 1 -0.33127 0.31059 0.29248 0.24667 0.23976 D27 R9 D29 D10 D9 1 0.22856 -0.21663 -0.19941 -0.18961 -0.18726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-2.44191688D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.56702 -0.46538 -0.07577 -0.12845 0.10258 Iteration 1 RMS(Cart)= 0.00412122 RMS(Int)= 0.00001991 Iteration 2 RMS(Cart)= 0.00001451 RMS(Int)= 0.00001329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04370 0.00000 0.00000 -0.00001 -0.00001 2.04369 R2 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 R3 2.50831 0.00000 0.00000 0.00005 0.00004 2.50835 R4 7.30817 -0.00003 0.00014 -0.00089 -0.00075 7.30742 R5 5.58605 0.00002 0.00404 0.00076 0.00481 5.59086 R6 2.04819 0.00001 0.00002 0.00001 0.00003 2.04822 R7 2.04357 -0.00001 0.00001 -0.00004 -0.00003 2.04354 R8 6.88410 0.00000 0.00259 0.00114 0.00372 6.88782 R9 6.64715 0.00000 0.00503 0.00261 0.00762 6.65477 R10 6.98501 0.00000 0.00754 0.00538 0.01292 6.99793 R11 2.04354 0.00004 -0.00021 0.00013 -0.00006 2.04348 R12 2.04100 0.00000 0.00001 0.00000 0.00001 2.04101 R13 2.51985 0.00000 0.00004 -0.00001 0.00002 2.51987 R14 2.06711 0.00000 0.00001 -0.00001 0.00000 2.06711 R15 2.77956 0.00003 -0.00002 0.00002 0.00000 2.77956 R16 2.06689 0.00000 0.00001 0.00000 0.00002 2.06691 R17 2.51944 -0.00002 -0.00002 0.00000 -0.00002 2.51942 R18 2.04609 -0.00005 -0.00013 -0.00020 -0.00033 2.04576 R19 2.04110 0.00000 0.00001 0.00000 0.00001 2.04111 A1 1.97307 0.00000 -0.00024 0.00031 0.00012 1.97320 A2 2.15615 0.00000 0.00002 -0.00018 -0.00018 2.15596 A3 2.39764 0.00000 0.00388 0.00257 0.00645 2.40409 A4 2.30886 0.00000 0.00326 0.00230 0.00556 2.31442 A5 2.15396 0.00000 0.00022 -0.00013 0.00006 2.15402 A6 1.07174 0.00000 -0.00237 -0.00207 -0.00440 1.06733 A7 1.23255 0.00000 -0.00185 -0.00193 -0.00378 1.22877 A8 1.33609 0.00000 -0.00041 -0.00004 -0.00047 1.33563 A9 1.25748 0.00000 -0.00051 -0.00003 -0.00055 1.25694 A10 2.15417 0.00001 -0.00017 0.00027 0.00011 2.15428 A11 2.15600 0.00000 -0.00001 -0.00015 -0.00015 2.15585 A12 2.29918 0.00000 0.00079 0.00029 0.00107 2.30025 A13 2.27228 0.00000 -0.00061 -0.00044 -0.00106 2.27122 A14 1.97302 -0.00001 0.00018 -0.00013 0.00004 1.97306 A15 0.45463 0.00000 -0.00093 -0.00122 -0.00213 0.45249 A16 0.75485 0.00000 -0.00123 -0.00133 -0.00257 0.75228 A17 1.73485 0.00000 -0.00020 0.00049 0.00028 1.73513 A18 1.74732 0.00001 0.00060 0.00036 0.00097 1.74829 A19 1.65876 -0.00001 -0.00165 -0.00095 -0.00259 1.65616 A20 1.97728 0.00000 -0.00006 0.00005 0.00000 1.97728 A21 2.15384 0.00000 0.00000 -0.00002 -0.00003 2.15381 A22 2.15201 -0.00001 0.00006 -0.00003 0.00003 2.15204 A23 1.68297 -0.00001 -0.00267 -0.00171 -0.00439 1.67858 A24 2.12062 0.00000 -0.00013 0.00002 -0.00010 2.12051 A25 2.16652 -0.00002 0.00018 -0.00008 0.00010 2.16661 A26 1.99595 0.00001 -0.00005 0.00006 0.00001 1.99596 A27 1.99528 -0.00001 -0.00001 -0.00016 -0.00016 1.99512 A28 2.16695 0.00002 0.00009 0.00025 0.00034 2.16728 A29 2.12088 -0.00001 -0.00008 -0.00010 -0.00017 2.12071 A30 2.06739 0.00000 -0.00050 -0.00020 -0.00069 2.06670 A31 1.93564 -0.00001 -0.00092 -0.00040 -0.00133 1.93430 A32 2.15580 -0.00001 -0.00001 -0.00009 -0.00009 2.15571 A33 2.15090 0.00001 0.00002 0.00015 0.00016 2.15106 A34 1.97646 -0.00001 -0.00001 -0.00006 -0.00007 1.97639 D1 3.14105 0.00000 -0.00008 -0.00004 -0.00011 3.14094 D2 -0.00084 0.00001 -0.00010 0.00031 0.00021 -0.00063 D3 -2.59451 0.00000 -0.00159 -0.00157 -0.00315 -2.59766 D4 -2.19607 0.00001 -0.00193 -0.00173 -0.00367 -2.19974 D5 0.00230 0.00000 -0.00005 -0.00017 -0.00022 0.00207 D6 -3.13960 0.00000 -0.00008 0.00017 0.00010 -3.13950 D7 0.54992 0.00000 -0.00157 -0.00171 -0.00326 0.54666 D8 0.94836 0.00000 -0.00190 -0.00187 -0.00378 0.94458 D9 -0.72455 0.00000 0.00452 0.00311 0.00762 -0.71693 D10 2.41674 0.00000 0.00450 0.00345 0.00794 2.42468 D11 -0.17693 0.00000 0.00301 0.00157 0.00459 -0.17235 D12 0.22151 0.00001 0.00268 0.00141 0.00406 0.22558 D13 -0.88487 0.00000 0.00355 0.00270 0.00625 -0.87862 D14 2.25643 0.00001 0.00353 0.00304 0.00657 2.26300 D15 -0.33724 0.00000 0.00204 0.00117 0.00321 -0.33403 D16 0.06120 0.00001 0.00170 0.00100 0.00269 0.06389 D17 3.00449 0.00000 0.00033 0.00000 0.00036 3.00485 D18 -0.64390 0.00001 -0.00218 -0.00077 -0.00292 -0.64682 D19 -1.64166 0.00000 -0.00426 -0.00292 -0.00722 -1.64888 D20 0.99314 0.00000 -0.00678 -0.00369 -0.01050 0.98264 D21 0.81614 0.00000 -0.00103 -0.00091 -0.00194 0.81420 D22 -2.83225 0.00001 -0.00355 -0.00168 -0.00522 -2.83747 D23 -2.72145 0.00000 -0.00482 -0.00244 -0.00726 -2.72871 D24 -0.53731 -0.00001 -0.00508 -0.00265 -0.00773 -0.54504 D25 -1.29521 0.00002 -0.00808 -0.00383 -0.01191 -1.30712 D26 0.88892 0.00001 -0.00833 -0.00404 -0.01238 0.87655 D27 0.87591 0.00000 -0.00603 -0.00386 -0.00989 0.86602 D28 3.06004 -0.00001 -0.00629 -0.00407 -0.01035 3.04969 D29 1.05750 0.00000 0.00525 0.00328 0.00852 1.06602 D30 -1.39414 -0.00001 -0.00068 -0.00042 -0.00112 -1.39526 D31 1.75830 -0.00001 -0.00067 -0.00039 -0.00108 1.75722 D32 -1.84295 -0.00001 0.00046 0.00026 0.00072 -1.84224 D33 1.31456 -0.00001 0.00051 0.00035 0.00085 1.31541 D34 3.12973 0.00000 0.00004 0.00000 0.00003 3.12976 D35 0.00405 0.00000 0.00009 0.00008 0.00017 0.00422 D36 0.00005 0.00000 0.00006 0.00003 0.00008 0.00013 D37 -3.12562 0.00000 0.00011 0.00011 0.00021 -3.12541 D38 2.35436 0.00000 0.00178 0.00033 0.00211 2.35648 D39 -0.80013 0.00000 0.00182 0.00033 0.00215 -0.79798 D40 -0.77233 0.00000 0.00183 0.00041 0.00224 -0.77009 D41 2.35636 0.00000 0.00187 0.00041 0.00227 2.35863 D42 -0.56120 0.00000 -0.00328 -0.00107 -0.00434 -0.56554 D43 0.00301 0.00001 0.00017 0.00026 0.00042 0.00343 D44 -3.12984 0.00000 -0.00012 -0.00001 -0.00013 -3.12997 D45 2.56660 0.00000 -0.00324 -0.00107 -0.00430 2.56230 D46 3.13081 0.00001 0.00021 0.00026 0.00046 3.13127 D47 -0.00204 0.00000 -0.00008 -0.00001 -0.00009 -0.00213 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.019825 0.001800 NO RMS Displacement 0.004124 0.001200 NO Predicted change in Energy=-1.559555D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766237 0.684459 -0.463385 2 1 0 -3.750957 1.024936 -0.173577 3 1 0 -2.225918 1.408266 -1.059056 4 6 0 -2.271440 -0.500201 -0.126272 5 1 0 -1.284481 -0.840089 -0.418097 6 1 0 -2.810665 -1.225609 0.467392 7 6 0 1.137884 -1.612719 0.524838 8 1 0 0.747036 -1.322600 1.490452 9 1 0 1.035789 -2.668742 0.322577 10 6 0 1.701821 -0.755339 -0.326625 11 1 0 2.097050 -1.085035 -1.291843 12 6 0 1.867941 0.681973 -0.062002 13 1 0 2.854708 1.076413 -0.320890 14 6 0 0.912345 1.467193 0.435738 15 1 0 -0.077588 1.113436 0.694282 16 1 0 1.047518 2.523786 0.614534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081474 0.000000 3 H 1.081973 1.804649 0.000000 4 C 1.327361 2.125382 2.124713 0.000000 5 H 2.126475 3.101872 2.520363 1.083870 0.000000 6 H 2.125248 2.521892 3.099882 1.081395 1.806088 7 C 4.636353 5.598730 4.790641 3.644877 2.711814 8 H 4.493200 5.339649 4.774524 3.521552 2.828858 9 H 5.130018 6.066494 5.400892 3.980175 3.045689 10 C 4.696303 5.738082 4.543652 3.986482 2.988904 11 H 5.241088 6.316777 4.995877 4.558979 3.501168 12 C 4.651528 5.630460 4.275664 4.305362 3.518698 13 H 5.636395 6.607507 5.144684 5.366654 4.562380 14 C 3.866919 4.723690 3.476576 3.784571 3.298276 15 H 2.958554 3.775533 2.788627 2.844313 2.551516 16 H 4.369183 5.088520 3.841962 4.550689 4.221398 6 7 8 9 10 6 H 0.000000 7 C 3.967895 0.000000 8 H 3.703146 1.081361 0.000000 9 H 4.110816 1.080054 1.805382 0.000000 10 C 4.605882 1.333460 2.129594 2.127481 0.000000 11 H 5.215393 2.121033 3.101635 2.498151 1.093870 12 C 5.080204 2.478503 2.772157 3.473855 1.470880 13 H 6.165804 3.300632 3.671309 4.212921 2.164369 14 C 4.594887 3.089444 2.987088 4.139323 2.478732 15 H 3.604485 2.989650 2.692241 3.960131 2.775043 16 H 5.381932 4.138465 3.956288 5.200743 3.473694 11 12 13 14 15 11 H 0.000000 12 C 2.165022 0.000000 13 H 2.487700 1.093762 0.000000 14 C 3.301806 1.333220 2.120841 0.000000 15 H 3.675189 2.131480 3.103273 1.082570 0.000000 16 H 4.214188 2.126751 2.497167 1.080107 1.805910 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 -2.871039 0.426186 -0.239489 2 1 0 -3.859291 0.658345 0.133400 3 1 0 -2.448643 1.219001 -0.842557 4 6 0 -2.241302 -0.714593 0.013381 5 1 0 -1.251035 -0.945877 -0.361655 6 1 0 -2.662610 -1.508825 0.614305 7 6 0 1.297998 -1.507361 0.373942 8 1 0 0.954717 -1.289305 1.375916 9 1 0 1.282510 -2.561006 0.137073 10 6 0 1.711875 -0.570880 -0.480356 11 1 0 2.063320 -0.827882 -1.483844 12 6 0 1.759116 0.866222 -0.170531 13 1 0 2.681416 1.364185 -0.483117 14 6 0 0.772822 1.536683 0.425442 15 1 0 -0.156539 1.078883 0.739552 16 1 0 0.819328 2.594929 0.636588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3950477 1.5910805 1.2503931 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 130.5126593055 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000144 -0.000075 -0.000406 Ang= -0.05 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) = 0.705902805113E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 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 0.000015264 -0.000031620 0.000017263 2 1 0.000003674 0.000020281 -0.000005446 3 1 -0.000000591 -0.000007741 0.000005681 4 6 -0.000013555 0.000051975 -0.000012837 5 1 -0.000008266 -0.000025811 0.000009126 6 1 0.000008881 -0.000007005 -0.000014059 7 6 0.000022953 0.000008167 -0.000018315 8 1 -0.000020798 0.000008163 0.000057582 9 1 0.000009558 0.000004071 -0.000013511 10 6 -0.000004076 -0.000029639 -0.000024409 11 1 -0.000002349 -0.000000568 -0.000003880 12 6 0.000009976 0.000023649 0.000003259 13 1 0.000007731 0.000001495 -0.000002275 14 6 -0.000001557 -0.000013695 -0.000003817 15 1 -0.000023631 0.000000255 0.000007936 16 1 -0.000003216 -0.000001979 -0.000002297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057582 RMS 0.000017320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053627 RMS 0.000008283 Search for a local minimum. Step number 75 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 69 70 71 72 73 74 75 DE= -1.69D-07 DEPred=-1.56D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.08D-02 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 0 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 ITU= 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00026 0.00042 0.00084 0.00167 Eigenvalues --- 0.00418 0.00515 0.01073 0.01180 0.01409 Eigenvalues --- 0.01614 0.01655 0.01861 0.01984 0.02402 Eigenvalues --- 0.02621 0.03043 0.03402 0.03756 0.04231 Eigenvalues --- 0.04748 0.05483 0.06015 0.07750 0.08854 Eigenvalues --- 0.10567 0.10764 0.11389 0.22416 0.25322 Eigenvalues --- 0.25907 0.26891 0.27091 0.27244 0.27512 Eigenvalues --- 0.27657 0.28004 0.31597 0.42396 0.71893 Eigenvalues --- 0.81507 0.90237 Eigenvalue 1 is 2.99D-05 Eigenvector: D26 D25 R10 D28 D20 1 0.33064 0.30833 -0.30428 0.25551 0.25266 D27 R9 D24 D29 D23 1 0.23320 -0.21377 0.20581 -0.20389 0.18350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-1.53858052D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31498 0.40281 -0.47696 -0.63280 0.39198 Iteration 1 RMS(Cart)= 0.00605534 RMS(Int)= 0.00004061 Iteration 2 RMS(Cart)= 0.00002756 RMS(Int)= 0.00003166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04369 0.00000 -0.00001 0.00000 -0.00001 2.04368 R2 2.04463 -0.00001 -0.00001 0.00001 0.00000 2.04463 R3 2.50835 -0.00002 0.00001 -0.00004 -0.00005 2.50830 R4 7.30742 -0.00001 -0.00022 -0.00246 -0.00271 7.30470 R5 5.59086 -0.00001 0.00824 -0.00131 0.00700 5.59786 R6 2.04822 0.00000 0.00004 -0.00002 0.00002 2.04823 R7 2.04354 -0.00001 -0.00005 0.00005 0.00001 2.04355 R8 6.88782 0.00001 0.00124 0.00005 0.00125 6.88907 R9 6.65477 0.00001 0.01158 -0.00117 0.01037 6.66514 R10 6.99793 0.00000 0.01508 -0.00067 0.01443 7.01236 R11 2.04348 0.00005 0.00001 -0.00001 0.00006 2.04354 R12 2.04101 0.00000 0.00001 0.00000 0.00001 2.04102 R13 2.51987 0.00000 0.00000 0.00002 0.00001 2.51989 R14 2.06711 0.00000 0.00001 0.00000 0.00000 2.06712 R15 2.77956 0.00001 -0.00002 0.00003 0.00002 2.77958 R16 2.06691 0.00001 0.00002 0.00000 0.00002 2.06693 R17 2.51942 0.00000 0.00002 0.00007 0.00010 2.51953 R18 2.04576 0.00002 -0.00012 0.00004 -0.00003 2.04573 R19 2.04111 0.00000 0.00001 0.00000 0.00001 2.04112 A1 1.97320 0.00000 -0.00027 -0.00006 -0.00026 1.97293 A2 2.15596 0.00001 0.00002 0.00017 0.00018 2.15615 A3 2.40409 0.00000 0.00765 -0.00049 0.00716 2.41125 A4 2.31442 0.00000 0.00586 -0.00057 0.00530 2.31972 A5 2.15402 0.00000 0.00025 -0.00011 0.00008 2.15410 A6 1.06733 -0.00001 -0.00430 -0.00027 -0.00449 1.06284 A7 1.22877 0.00000 -0.00322 0.00008 -0.00314 1.22563 A8 1.33563 0.00000 -0.00120 0.00039 -0.00087 1.33476 A9 1.25694 0.00000 -0.00110 0.00019 -0.00092 1.25602 A10 2.15428 0.00001 -0.00015 0.00007 -0.00010 2.15418 A11 2.15585 0.00000 0.00008 0.00000 0.00011 2.15596 A12 2.30025 0.00000 0.00232 -0.00039 0.00191 2.30215 A13 2.27122 0.00000 -0.00097 -0.00055 -0.00154 2.26968 A14 1.97306 -0.00001 0.00007 -0.00008 -0.00002 1.97305 A15 0.45249 -0.00001 -0.00134 0.00038 -0.00090 0.45160 A16 0.75228 0.00000 -0.00175 0.00040 -0.00139 0.75090 A17 1.73513 0.00000 -0.00133 0.00017 -0.00119 1.73394 A18 1.74829 0.00000 0.00019 0.00055 0.00075 1.74904 A19 1.65616 0.00000 -0.00465 0.00004 -0.00465 1.65151 A20 1.97728 0.00000 0.00000 -0.00001 -0.00001 1.97727 A21 2.15381 0.00001 0.00006 -0.00001 0.00005 2.15386 A22 2.15204 -0.00001 -0.00005 0.00003 -0.00004 2.15201 A23 1.67858 -0.00001 -0.00839 0.00055 -0.00785 1.67073 A24 2.12051 0.00000 -0.00006 -0.00006 -0.00011 2.12041 A25 2.16661 -0.00001 0.00002 0.00005 0.00005 2.16666 A26 1.99596 0.00001 0.00004 0.00001 0.00006 1.99601 A27 1.99512 0.00000 -0.00005 -0.00001 -0.00004 1.99508 A28 2.16728 -0.00001 0.00017 0.00005 0.00017 2.16746 A29 2.12071 0.00000 -0.00011 -0.00004 -0.00013 2.12058 A30 2.06670 0.00000 -0.00241 0.00011 -0.00232 2.06438 A31 1.93430 0.00000 -0.00085 -0.00052 -0.00139 1.93291 A32 2.15571 0.00001 -0.00004 0.00008 0.00005 2.15576 A33 2.15106 0.00000 0.00009 -0.00008 -0.00001 2.15105 A34 1.97639 -0.00001 -0.00005 0.00000 -0.00004 1.97636 D1 3.14094 0.00000 -0.00007 0.00005 -0.00001 3.14093 D2 -0.00063 0.00000 0.00009 0.00016 0.00026 -0.00037 D3 -2.59766 0.00000 -0.00241 0.00069 -0.00168 -2.59933 D4 -2.19974 0.00001 -0.00266 0.00051 -0.00221 -2.20194 D5 0.00207 0.00000 -0.00005 -0.00006 -0.00010 0.00197 D6 -3.13950 0.00000 0.00011 0.00005 0.00016 -3.13934 D7 0.54666 0.00000 -0.00240 0.00058 -0.00177 0.54489 D8 0.94458 0.00001 -0.00265 0.00040 -0.00230 0.94228 D9 -0.71693 0.00000 0.00872 -0.00023 0.00848 -0.70845 D10 2.42468 0.00000 0.00888 -0.00012 0.00875 2.43343 D11 -0.17235 0.00000 0.00637 0.00041 0.00681 -0.16553 D12 0.22558 0.00001 0.00612 0.00023 0.00628 0.23186 D13 -0.87862 0.00000 0.00636 -0.00050 0.00586 -0.87276 D14 2.26300 0.00000 0.00651 -0.00040 0.00612 2.26912 D15 -0.33403 0.00000 0.00401 0.00013 0.00419 -0.32984 D16 0.06389 0.00001 0.00376 -0.00005 0.00366 0.06755 D17 3.00485 0.00002 0.00023 0.00070 0.00095 3.00580 D18 -0.64682 0.00001 -0.00540 -0.00020 -0.00555 -0.65237 D19 -1.64888 0.00001 -0.00834 0.00055 -0.00785 -1.65673 D20 0.98264 0.00000 -0.01398 -0.00035 -0.01435 0.96829 D21 0.81420 0.00001 -0.00208 0.00022 -0.00187 0.81233 D22 -2.83747 0.00000 -0.00771 -0.00068 -0.00837 -2.84584 D23 -2.72871 0.00000 -0.01041 -0.00085 -0.01128 -2.73999 D24 -0.54504 -0.00001 -0.01176 -0.00068 -0.01245 -0.55749 D25 -1.30712 0.00002 -0.01751 0.00066 -0.01686 -1.32398 D26 0.87655 0.00000 -0.01886 0.00082 -0.01802 0.85853 D27 0.86602 0.00000 -0.01257 -0.00041 -0.01297 0.85305 D28 3.04969 -0.00001 -0.01391 -0.00024 -0.01413 3.03556 D29 1.06602 0.00000 0.01100 0.00032 0.01131 1.07734 D30 -1.39526 0.00000 -0.00120 -0.00030 -0.00155 -1.39681 D31 1.75722 0.00000 -0.00123 -0.00028 -0.00159 1.75563 D32 -1.84224 0.00000 0.00315 -0.00071 0.00241 -1.83983 D33 1.31541 0.00000 0.00324 -0.00070 0.00249 1.31790 D34 3.12976 0.00000 0.00010 -0.00002 0.00008 3.12984 D35 0.00422 0.00000 0.00019 -0.00001 0.00016 0.00438 D36 0.00013 0.00000 0.00007 -0.00001 0.00004 0.00017 D37 -3.12541 0.00000 0.00016 0.00000 0.00012 -3.12529 D38 2.35648 0.00000 0.00229 0.00125 0.00355 2.36002 D39 -0.79798 0.00000 0.00231 0.00129 0.00361 -0.79438 D40 -0.77009 0.00000 0.00238 0.00126 0.00362 -0.76647 D41 2.35863 0.00000 0.00240 0.00130 0.00368 2.36232 D42 -0.56554 0.00000 -0.00690 -0.00117 -0.00804 -0.57359 D43 0.00343 0.00001 0.00022 -0.00005 0.00014 0.00357 D44 -3.12997 0.00000 -0.00011 -0.00003 -0.00013 -3.13010 D45 2.56230 0.00000 -0.00687 -0.00113 -0.00798 2.55432 D46 3.13127 0.00000 0.00025 -0.00001 0.00020 3.13148 D47 -0.00213 0.00000 -0.00008 0.00001 -0.00007 -0.00219 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.027550 0.001800 NO RMS Displacement 0.006060 0.001200 NO Predicted change in Energy=-1.020366D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765823 0.686277 -0.462010 2 1 0 -3.753535 1.021113 -0.175854 3 1 0 -2.224339 1.416859 -1.048280 4 6 0 -2.268980 -0.499307 -0.131321 5 1 0 -1.278960 -0.833275 -0.419626 6 1 0 -2.809379 -1.231551 0.452813 7 6 0 1.138889 -1.612746 0.529459 8 1 0 0.750769 -1.320505 1.495570 9 1 0 1.037138 -2.669383 0.330226 10 6 0 1.699352 -0.757066 -0.326008 11 1 0 2.091764 -1.089014 -1.291604 12 6 0 1.865157 0.681070 -0.065644 13 1 0 2.849613 1.076323 -0.332032 14 6 0 0.911909 1.466203 0.436856 15 1 0 -0.075738 1.111782 0.703051 16 1 0 1.046969 2.523350 0.612471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081469 0.000000 3 H 1.081973 1.804489 0.000000 4 C 1.327335 2.125456 2.124735 0.000000 5 H 2.126405 3.101886 2.520327 1.083879 0.000000 6 H 2.125292 2.522132 3.099940 1.081400 1.806089 7 C 4.638458 5.600936 4.793649 3.645538 2.711887 8 H 4.497301 5.344678 4.776568 3.527042 2.832873 9 H 5.133284 6.068478 5.406930 3.981542 3.049243 10 C 4.694627 5.737459 4.543455 3.981458 2.980758 11 H 5.237942 6.313878 4.996734 4.550835 3.491064 12 C 4.647915 5.630051 4.269771 4.299848 3.507708 13 H 5.630466 6.605225 5.135559 5.359374 4.549654 14 C 3.865482 4.726508 3.470463 3.782077 3.289539 15 H 2.962259 3.782444 2.788677 2.846418 2.547821 16 H 4.366547 5.091465 3.831955 4.548099 4.212138 6 7 8 9 10 6 H 0.000000 7 C 3.967367 0.000000 8 H 3.710783 1.081393 0.000000 9 H 4.108294 1.080060 1.805410 0.000000 10 C 4.600039 1.333466 2.129652 2.127470 0.000000 11 H 5.204278 2.120976 3.101644 2.498026 1.093871 12 C 5.077225 2.478549 2.772283 3.473883 1.470889 13 H 6.161693 3.301490 3.672882 4.213546 2.164359 14 C 4.596316 3.088693 2.985395 4.138856 2.478901 15 H 3.609242 2.988061 2.688349 3.959129 2.775337 16 H 5.384812 4.137950 3.955101 5.200408 3.473827 11 12 13 14 15 11 H 0.000000 12 C 2.165069 0.000000 13 H 2.486725 1.093773 0.000000 14 C 3.302842 1.333276 2.120823 0.000000 15 H 3.676985 2.131544 3.103277 1.082552 0.000000 16 H 4.215006 2.126798 2.497098 1.080112 1.805879 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 -2.871180 0.424574 -0.236164 2 1 0 -3.862223 0.649467 0.133745 3 1 0 -2.448918 1.224812 -0.829442 4 6 0 -2.238213 -0.716044 0.009115 5 1 0 -1.245126 -0.939773 -0.363065 6 1 0 -2.659399 -1.517757 0.600119 7 6 0 1.301671 -1.505880 0.376988 8 1 0 0.961199 -1.286477 1.379661 9 1 0 1.288031 -2.560087 0.142485 10 6 0 1.710298 -0.570281 -0.480806 11 1 0 2.058916 -0.828761 -1.484901 12 6 0 1.755157 0.867633 -0.174366 13 1 0 2.673709 1.367786 -0.494442 14 6 0 0.771031 1.536476 0.427107 15 1 0 -0.154660 1.076617 0.748893 16 1 0 0.815894 2.595305 0.635699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3939339 1.5926222 1.2515408 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 130.5274520090 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 -0.000172 -0.000541 Ang= -0.07 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) = 0.705901771838E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0034 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 -0.000002968 0.000013741 0.000015596 2 1 -0.000002691 0.000003765 0.000001388 3 1 0.000012976 -0.000015074 0.000003719 4 6 -0.000012616 0.000023588 -0.000023781 5 1 -0.000002698 -0.000033168 0.000012459 6 1 0.000010199 0.000004819 -0.000009969 7 6 0.000013600 0.000003160 -0.000001249 8 1 -0.000010799 0.000001923 0.000044334 9 1 0.000005184 0.000005213 -0.000012126 10 6 -0.000001458 0.000003199 -0.000017483 11 1 -0.000001827 0.000003496 -0.000003663 12 6 -0.000024063 0.000038511 0.000012563 13 1 0.000001669 0.000002930 -0.000002830 14 6 0.000043103 -0.000052332 -0.000006500 15 1 -0.000026015 0.000001442 -0.000003672 16 1 -0.000001595 -0.000005212 -0.000008784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052332 RMS 0.000017170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050693 RMS 0.000008746 Search for a local minimum. Step number 76 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 69 70 71 72 73 74 75 76 DE= -1.03D-07 DEPred=-1.02D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.38D-02 DXMaxT set to 7.05D-01 ITU= 0 0 0 1 0 0 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 ITU= 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00027 0.00042 0.00084 0.00169 Eigenvalues --- 0.00380 0.00505 0.01088 0.01178 0.01414 Eigenvalues --- 0.01614 0.01764 0.01865 0.01987 0.02393 Eigenvalues --- 0.02699 0.03247 0.03570 0.03764 0.04311 Eigenvalues --- 0.04767 0.05627 0.06118 0.07753 0.08907 Eigenvalues --- 0.10572 0.10758 0.11387 0.22322 0.25172 Eigenvalues --- 0.25851 0.26938 0.27063 0.27194 0.27503 Eigenvalues --- 0.27719 0.28059 0.29639 0.42566 0.71760 Eigenvalues --- 0.81390 0.91268 Eigenvalue 1 is 2.04D-05 Eigenvector: R10 D26 D25 D28 D20 1 -0.33486 0.30383 0.28509 0.25138 0.24290 D27 R9 D29 D10 D9 1 0.23264 -0.20951 -0.20219 -0.18996 -0.18809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 72 RFO step: Lambda=-1.40923835D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39144 -0.18746 -0.30168 -0.03196 0.12966 Iteration 1 RMS(Cart)= 0.00100950 RMS(Int)= 0.00002565 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00002564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04368 0.00000 0.00000 0.00000 -0.00001 2.04367 R2 2.04463 -0.00001 0.00000 0.00001 0.00001 2.04464 R3 2.50830 0.00000 0.00000 0.00000 0.00002 2.50832 R4 7.30470 0.00000 -0.00233 -0.00176 -0.00407 7.30063 R5 5.59786 -0.00001 -0.00094 -0.00114 -0.00211 5.59575 R6 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R7 2.04355 -0.00001 0.00000 -0.00003 -0.00004 2.04351 R8 6.88907 0.00000 0.00070 -0.00022 0.00050 6.88957 R9 6.66514 0.00001 -0.00052 -0.00008 -0.00057 6.66458 R10 7.01236 0.00000 0.00063 0.00041 0.00102 7.01338 R11 2.04354 0.00004 0.00005 0.00000 0.00000 2.04354 R12 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R13 2.51989 0.00001 -0.00001 0.00001 0.00001 2.51989 R14 2.06712 0.00000 -0.00001 0.00000 -0.00001 2.06711 R15 2.77958 -0.00001 0.00002 0.00000 0.00002 2.77960 R16 2.06693 0.00000 0.00001 0.00000 0.00001 2.06694 R17 2.51953 -0.00005 0.00003 -0.00002 0.00000 2.51952 R18 2.04573 0.00002 -0.00007 -0.00003 -0.00013 2.04560 R19 2.04112 -0.00001 0.00000 0.00000 0.00000 2.04112 A1 1.97293 0.00001 -0.00003 0.00003 -0.00008 1.97285 A2 2.15615 0.00000 0.00002 -0.00003 0.00001 2.15616 A3 2.41125 0.00000 0.00015 -0.00035 -0.00020 2.41105 A4 2.31972 0.00000 0.00009 -0.00039 -0.00029 2.31943 A5 2.15410 -0.00001 0.00002 0.00000 0.00007 2.15417 A6 1.06284 -0.00001 -0.00039 -0.00032 -0.00079 1.06206 A7 1.22563 -0.00001 -0.00013 -0.00014 -0.00028 1.22535 A8 1.33476 0.00000 0.00024 0.00050 0.00078 1.33554 A9 1.25602 0.00000 0.00005 0.00042 0.00047 1.25649 A10 2.15418 0.00000 0.00004 -0.00005 -0.00001 2.15417 A11 2.15596 0.00000 -0.00002 0.00010 0.00006 2.15602 A12 2.30215 -0.00001 -0.00031 -0.00052 -0.00081 2.30134 A13 2.26968 -0.00001 -0.00047 -0.00062 -0.00107 2.26860 A14 1.97305 -0.00001 -0.00002 -0.00006 -0.00005 1.97299 A15 0.45160 0.00000 0.00004 0.00017 0.00016 0.45175 A16 0.75090 0.00000 -0.00008 0.00020 0.00016 0.75106 A17 1.73394 0.00000 0.00034 0.00023 0.00058 1.73453 A18 1.74904 0.00000 0.00074 0.00009 0.00083 1.74987 A19 1.65151 0.00000 -0.00015 -0.00013 -0.00027 1.65125 A20 1.97727 0.00000 0.00000 0.00004 0.00003 1.97730 A21 2.15386 0.00001 -0.00001 0.00004 0.00003 2.15389 A22 2.15201 -0.00001 0.00000 -0.00008 -0.00006 2.15195 A23 1.67073 -0.00001 0.00039 -0.00010 0.00030 1.67103 A24 2.12041 0.00001 -0.00001 0.00001 -0.00001 2.12039 A25 2.16666 -0.00001 -0.00003 0.00000 -0.00003 2.16664 A26 1.99601 0.00000 0.00005 -0.00001 0.00004 1.99605 A27 1.99508 0.00000 -0.00007 0.00002 -0.00007 1.99501 A28 2.16746 0.00000 0.00014 -0.00001 0.00016 2.16762 A29 2.12058 0.00000 -0.00007 -0.00001 -0.00009 2.12049 A30 2.06438 0.00001 0.00015 -0.00009 0.00008 2.06446 A31 1.93291 0.00000 -0.00065 -0.00020 -0.00083 1.93208 A32 2.15576 0.00001 -0.00002 -0.00002 -0.00005 2.15571 A33 2.15105 -0.00001 0.00005 0.00005 0.00011 2.15116 A34 1.97636 0.00000 -0.00003 -0.00003 -0.00007 1.97629 D1 3.14093 0.00000 -0.00002 0.00005 0.00003 3.14096 D2 -0.00037 0.00000 0.00022 -0.00008 0.00013 -0.00024 D3 -2.59933 0.00000 0.00008 0.00036 0.00040 -2.59893 D4 -2.20194 0.00001 -0.00019 0.00016 0.00001 -2.20193 D5 0.00197 0.00000 -0.00009 0.00008 -0.00001 0.00196 D6 -3.13934 0.00000 0.00015 -0.00005 0.00010 -3.13924 D7 0.54489 0.00000 0.00001 0.00040 0.00037 0.54526 D8 0.94228 0.00000 -0.00026 0.00020 -0.00002 0.94226 D9 -0.70845 0.00001 0.00038 -0.00003 0.00036 -0.70809 D10 2.43343 0.00000 0.00062 -0.00016 0.00047 2.43389 D11 -0.16553 0.00000 0.00048 0.00028 0.00073 -0.16480 D12 0.23186 0.00001 0.00021 0.00008 0.00035 0.23220 D13 -0.87276 0.00001 0.00013 -0.00017 -0.00005 -0.87280 D14 2.26912 0.00000 0.00037 -0.00030 0.00006 2.26918 D15 -0.32984 0.00000 0.00023 0.00014 0.00033 -0.32951 D16 0.06755 0.00001 -0.00004 -0.00006 -0.00006 0.06750 D17 3.00580 0.00001 0.00060 0.00050 0.00107 3.00686 D18 -0.65237 0.00000 -0.00008 0.00010 -0.00003 -0.65240 D19 -1.65673 0.00001 -0.00025 0.00037 0.00018 -1.65655 D20 0.96829 0.00000 -0.00093 -0.00002 -0.00091 0.96738 D21 0.81233 0.00001 0.00009 0.00012 0.00021 0.81253 D22 -2.84584 0.00000 -0.00059 -0.00028 -0.00089 -2.84673 D23 -2.73999 0.00000 -0.00091 -0.00045 -0.00134 -2.74134 D24 -0.55749 -0.00001 -0.00076 -0.00054 -0.00129 -0.55878 D25 -1.32398 0.00002 -0.00019 0.00081 0.00063 -1.32335 D26 0.85853 0.00001 -0.00003 0.00071 0.00068 0.85920 D27 0.85305 0.00000 -0.00099 -0.00011 -0.00110 0.85195 D28 3.03556 -0.00001 -0.00084 -0.00020 -0.00105 3.03450 D29 1.07734 0.00000 0.00078 0.00004 0.00082 1.07816 D30 -1.39681 0.00000 -0.00055 -0.00013 -0.00064 -1.39745 D31 1.75563 -0.00001 -0.00053 -0.00015 -0.00063 1.75501 D32 -1.83983 0.00000 -0.00076 0.00001 -0.00074 -1.84057 D33 1.31790 0.00000 -0.00070 0.00000 -0.00067 1.31723 D34 3.12984 0.00000 0.00003 0.00002 0.00005 3.12989 D35 0.00438 0.00000 0.00010 0.00002 0.00013 0.00451 D36 0.00017 0.00000 0.00005 0.00001 0.00007 0.00024 D37 -3.12529 0.00000 0.00011 0.00000 0.00014 -3.12514 D38 2.36002 0.00000 0.00100 0.00036 0.00135 2.36138 D39 -0.79438 0.00000 0.00102 0.00036 0.00139 -0.79299 D40 -0.76647 0.00000 0.00106 0.00036 0.00143 -0.76504 D41 2.36232 0.00000 0.00108 0.00036 0.00146 2.36378 D42 -0.57359 0.00000 -0.00103 -0.00055 -0.00160 -0.57518 D43 0.00357 0.00000 0.00014 -0.00005 0.00011 0.00368 D44 -3.13010 0.00001 -0.00004 -0.00002 -0.00007 -3.13016 D45 2.55432 -0.00001 -0.00100 -0.00054 -0.00156 2.55275 D46 3.13148 0.00000 0.00017 -0.00005 0.00015 3.13162 D47 -0.00219 0.00000 -0.00002 -0.00001 -0.00003 -0.00223 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003351 0.001800 NO RMS Displacement 0.001010 0.001200 YES Predicted change in Energy=-4.239908D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764785 0.686878 -0.461590 2 1 0 -3.752353 1.022163 -0.175481 3 1 0 -2.222650 1.417642 -1.047038 4 6 0 -2.268865 -0.499337 -0.131737 5 1 0 -1.278974 -0.833729 -0.419982 6 1 0 -2.809945 -1.231774 0.451486 7 6 0 1.139131 -1.612801 0.529820 8 1 0 0.750382 -1.320246 1.495582 9 1 0 1.038208 -2.669623 0.331147 10 6 0 1.699407 -0.757280 -0.325934 11 1 0 2.092417 -1.089572 -1.291164 12 6 0 1.864271 0.681105 -0.066292 13 1 0 2.848167 1.077002 -0.333805 14 6 0 0.910999 1.465804 0.436840 15 1 0 -0.076023 1.110779 0.704265 16 1 0 1.045419 2.523117 0.611949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081464 0.000000 3 H 1.081978 1.804441 0.000000 4 C 1.327345 2.125468 2.124788 0.000000 5 H 2.126409 3.101890 2.520397 1.083877 0.000000 6 H 2.125317 2.522192 3.099983 1.081379 1.806037 7 C 4.638101 5.600634 4.792874 3.645805 2.712251 8 H 4.496162 5.343591 4.774921 3.526743 2.832732 9 H 5.133935 6.069220 5.407248 3.982604 3.050251 10 C 4.693933 5.736789 4.542335 3.981386 2.980846 11 H 5.237975 6.313915 4.996551 4.551201 3.491517 12 C 4.645907 5.628029 4.266998 4.298900 3.507108 13 H 5.627944 6.602646 5.132048 5.358142 4.548803 14 C 3.863327 4.724258 3.467560 3.781084 3.289070 15 H 2.961141 3.781166 2.787335 2.846038 2.547967 16 H 4.363705 5.088372 3.828131 4.546733 4.211425 6 7 8 9 10 6 H 0.000000 7 C 3.968188 0.000000 8 H 3.711320 1.081393 0.000000 9 H 4.109765 1.080060 1.805428 0.000000 10 C 4.600411 1.333470 2.129672 2.127439 0.000000 11 H 5.204825 2.120968 3.101648 2.497961 1.093866 12 C 5.076957 2.478544 2.772292 3.473861 1.470899 13 H 6.161279 3.301771 3.673439 4.213705 2.164324 14 C 4.595930 3.088446 2.984763 4.138733 2.479014 15 H 3.609125 2.987460 2.686822 3.958808 2.775446 16 H 5.384124 4.137795 3.954655 5.200332 3.473950 11 12 13 14 15 11 H 0.000000 12 C 2.165099 0.000000 13 H 2.486309 1.093777 0.000000 14 C 3.303285 1.333275 2.120773 0.000000 15 H 3.677691 2.131459 3.103162 1.082484 0.000000 16 H 4.215396 2.126862 2.497119 1.080112 1.805783 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 -2.870277 0.424242 -0.235935 2 1 0 -3.861334 0.649189 0.133888 3 1 0 -2.447574 1.224929 -0.828303 4 6 0 -2.237826 -0.716864 0.008458 5 1 0 -1.244710 -0.940618 -0.363625 6 1 0 -2.659486 -1.519033 0.598463 7 6 0 1.302508 -1.505480 0.377261 8 1 0 0.961200 -1.286065 1.379646 9 1 0 1.290156 -2.559783 0.143118 10 6 0 1.710663 -0.569792 -0.480665 11 1 0 2.060106 -0.828314 -1.484458 12 6 0 1.753956 0.868278 -0.174686 13 1 0 2.671645 1.369431 -0.495686 14 6 0 0.769607 1.536230 0.427409 15 1 0 -0.155167 1.075410 0.750225 16 1 0 0.813374 2.595167 0.635684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3939517 1.5932997 1.2519755 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 130.5333594721 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 0.000035 -0.000178 Ang= -0.02 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) = 0.705900854972E-01 A.U. after 9 cycles NFock= 8 Conv=0.33D-08 -V/T= 1.0034 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 -0.000000797 0.000005727 0.000022289 2 1 -0.000006930 0.000000310 0.000002424 3 1 0.000017919 -0.000022181 0.000005771 4 6 -0.000012533 0.000039412 -0.000041575 5 1 0.000000707 -0.000030710 0.000011208 6 1 0.000002519 0.000004045 -0.000001217 7 6 0.000013985 -0.000003027 -0.000004856 8 1 -0.000008320 0.000000656 0.000044145 9 1 0.000000095 0.000003439 -0.000009751 10 6 -0.000005988 0.000024665 -0.000004258 11 1 -0.000002348 0.000004964 -0.000003589 12 6 -0.000004275 0.000037854 -0.000001576 13 1 0.000003603 0.000004675 -0.000005338 14 6 0.000058887 -0.000055251 0.000001452 15 1 -0.000063830 -0.000007499 0.000000308 16 1 0.000007307 -0.000007080 -0.000015437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063830 RMS 0.000021181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047201 RMS 0.000011006 Search for a local minimum. Step number 77 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 69 70 71 72 73 74 75 76 77 DE= -9.17D-08 DEPred=-4.24D-08 R= 2.16D+00 Trust test= 2.16D+00 RLast= 7.39D-03 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 1 0 0 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 ITU= 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00028 0.00034 0.00078 0.00158 Eigenvalues --- 0.00179 0.00501 0.01100 0.01169 0.01421 Eigenvalues --- 0.01617 0.01768 0.01864 0.01985 0.02369 Eigenvalues --- 0.02775 0.03160 0.03590 0.03802 0.03945 Eigenvalues --- 0.04708 0.05601 0.06394 0.07760 0.08701 Eigenvalues --- 0.10589 0.10778 0.11835 0.22907 0.25353 Eigenvalues --- 0.25943 0.26766 0.26996 0.27216 0.27469 Eigenvalues --- 0.27706 0.28153 0.32612 0.44682 0.72528 Eigenvalues --- 0.81851 0.89575 Eigenvalue 1 is 2.21D-05 Eigenvector: R10 D26 D25 D28 D20 1 -0.33339 0.30512 0.28520 0.25651 0.24874 D27 R9 D29 D24 D10 1 0.23658 -0.21184 -0.20519 0.20145 -0.18483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 77 76 75 74 73 RFO step: Lambda=-2.28172651D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.23776 -1.90176 -0.26989 -0.39855 0.33244 Iteration 1 RMS(Cart)= 0.00420460 RMS(Int)= 0.00001172 Iteration 2 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04367 0.00001 -0.00002 0.00000 -0.00002 2.04365 R2 2.04464 -0.00001 0.00002 0.00000 0.00002 2.04466 R3 2.50832 -0.00002 0.00001 -0.00002 -0.00001 2.50831 R4 7.30063 0.00001 -0.00987 -0.00324 -0.01313 7.28750 R5 5.59575 -0.00002 -0.00307 -0.00178 -0.00483 5.59092 R6 2.04823 0.00001 -0.00001 0.00001 0.00000 2.04823 R7 2.04351 0.00000 -0.00008 0.00003 -0.00004 2.04346 R8 6.88957 0.00000 0.00052 0.00081 0.00132 6.89089 R9 6.66458 0.00001 0.00140 0.00035 0.00174 6.66632 R10 7.01338 0.00000 0.00603 0.00286 0.00889 7.02227 R11 2.04354 0.00003 0.00012 0.00006 0.00018 2.04372 R12 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R13 2.51989 0.00002 0.00001 0.00004 0.00005 2.51994 R14 2.06711 0.00000 -0.00002 0.00000 -0.00002 2.06709 R15 2.77960 -0.00002 0.00005 -0.00002 0.00003 2.77963 R16 2.06694 0.00001 0.00002 0.00000 0.00002 2.06696 R17 2.51952 -0.00005 0.00006 -0.00001 0.00005 2.51957 R18 2.04560 0.00004 -0.00025 0.00006 -0.00018 2.04542 R19 2.04112 -0.00001 0.00000 0.00000 0.00000 2.04112 A1 1.97285 0.00001 -0.00006 0.00008 0.00002 1.97287 A2 2.15616 0.00000 0.00002 -0.00001 0.00001 2.15617 A3 2.41105 0.00001 0.00156 -0.00060 0.00096 2.41201 A4 2.31943 0.00000 0.00078 -0.00063 0.00015 2.31958 A5 2.15417 -0.00001 0.00004 -0.00007 -0.00003 2.15414 A6 1.06206 -0.00001 -0.00315 -0.00104 -0.00418 1.05788 A7 1.22535 -0.00001 -0.00172 -0.00058 -0.00231 1.22304 A8 1.33554 0.00000 0.00154 0.00121 0.00274 1.33828 A9 1.25649 0.00000 0.00094 0.00096 0.00190 1.25838 A10 2.15417 0.00001 0.00002 0.00006 0.00008 2.15425 A11 2.15602 0.00000 0.00020 -0.00016 0.00004 2.15606 A12 2.30134 0.00000 -0.00124 -0.00135 -0.00259 2.29876 A13 2.26860 0.00000 -0.00286 -0.00157 -0.00443 2.26417 A14 1.97299 -0.00001 -0.00022 0.00010 -0.00012 1.97287 A15 0.45175 0.00000 0.00009 0.00024 0.00034 0.45209 A16 0.75106 0.00000 0.00000 0.00028 0.00028 0.75134 A17 1.73453 0.00000 0.00092 0.00118 0.00210 1.73662 A18 1.74987 0.00000 0.00176 0.00023 0.00199 1.75186 A19 1.65125 0.00000 -0.00194 -0.00007 -0.00201 1.64924 A20 1.97730 0.00000 0.00011 -0.00005 0.00005 1.97736 A21 2.15389 0.00001 0.00007 -0.00001 0.00006 2.15395 A22 2.15195 0.00000 -0.00018 0.00006 -0.00011 2.15183 A23 1.67103 -0.00001 -0.00194 0.00011 -0.00183 1.66920 A24 2.12039 0.00000 -0.00003 -0.00007 -0.00009 2.12031 A25 2.16664 0.00000 -0.00009 0.00008 -0.00002 2.16662 A26 1.99605 -0.00001 0.00012 -0.00002 0.00011 1.99616 A27 1.99501 0.00001 -0.00016 0.00005 -0.00011 1.99490 A28 2.16762 -0.00002 0.00037 -0.00004 0.00032 2.16793 A29 2.12049 0.00001 -0.00021 0.00000 -0.00021 2.12028 A30 2.06446 0.00001 -0.00064 0.00001 -0.00063 2.06383 A31 1.93208 0.00000 -0.00198 -0.00055 -0.00254 1.92954 A32 2.15571 0.00002 -0.00007 0.00001 -0.00005 2.15566 A33 2.15116 -0.00002 0.00022 -0.00005 0.00016 2.15132 A34 1.97629 0.00000 -0.00016 0.00004 -0.00011 1.97618 D1 3.14096 0.00000 0.00008 -0.00007 0.00002 3.14098 D2 -0.00024 0.00000 0.00043 0.00003 0.00046 0.00022 D3 -2.59893 0.00000 0.00047 0.00058 0.00105 -2.59788 D4 -2.20193 0.00001 -0.00048 0.00001 -0.00048 -2.20241 D5 0.00196 0.00000 -0.00005 -0.00001 -0.00006 0.00191 D6 -3.13924 0.00000 0.00029 0.00009 0.00038 -3.13886 D7 0.54526 0.00000 0.00034 0.00064 0.00098 0.54623 D8 0.94226 0.00000 -0.00062 0.00006 -0.00056 0.94170 D9 -0.70809 0.00001 0.00321 0.00006 0.00327 -0.70482 D10 2.43389 0.00000 0.00355 0.00016 0.00371 2.43760 D11 -0.16480 0.00001 0.00360 0.00071 0.00431 -0.16049 D12 0.23220 0.00001 0.00264 0.00014 0.00277 0.23498 D13 -0.87280 0.00000 0.00159 -0.00026 0.00133 -0.87147 D14 2.26918 0.00000 0.00193 -0.00016 0.00177 2.27095 D15 -0.32951 0.00000 0.00197 0.00039 0.00236 -0.32714 D16 0.06750 0.00001 0.00102 -0.00018 0.00083 0.06832 D17 3.00686 0.00001 0.00245 0.00139 0.00384 3.01071 D18 -0.65240 0.00000 -0.00166 0.00035 -0.00131 -0.65371 D19 -1.65655 0.00002 -0.00186 0.00069 -0.00118 -1.65773 D20 0.96738 0.00000 -0.00598 -0.00036 -0.00634 0.96104 D21 0.81253 0.00001 -0.00022 0.00026 0.00003 0.81256 D22 -2.84673 -0.00001 -0.00434 -0.00079 -0.00513 -2.85185 D23 -2.74134 0.00000 -0.00620 -0.00127 -0.00747 -2.74881 D24 -0.55878 0.00000 -0.00653 -0.00118 -0.00770 -0.56648 D25 -1.32335 0.00002 -0.00328 0.00217 -0.00111 -1.32447 D26 0.85920 0.00001 -0.00361 0.00226 -0.00135 0.85786 D27 0.85195 0.00000 -0.00615 -0.00068 -0.00684 0.84511 D28 3.03450 0.00000 -0.00648 -0.00059 -0.00707 3.02744 D29 1.07816 -0.00001 0.00511 0.00026 0.00537 1.08353 D30 -1.39745 0.00000 -0.00164 -0.00026 -0.00190 -1.39935 D31 1.75501 0.00000 -0.00164 -0.00030 -0.00195 1.75305 D32 -1.84057 0.00001 -0.00062 -0.00026 -0.00088 -1.84146 D33 1.31723 0.00001 -0.00046 -0.00031 -0.00077 1.31646 D34 3.12989 0.00000 0.00013 0.00004 0.00017 3.13006 D35 0.00451 0.00000 0.00030 -0.00002 0.00028 0.00479 D36 0.00024 0.00000 0.00013 -0.00001 0.00011 0.00035 D37 -3.12514 0.00000 0.00030 -0.00007 0.00022 -3.12492 D38 2.36138 0.00000 0.00372 0.00116 0.00487 2.36625 D39 -0.79299 0.00000 0.00380 0.00118 0.00498 -0.78801 D40 -0.76504 0.00000 0.00388 0.00111 0.00498 -0.76006 D41 2.36378 0.00000 0.00396 0.00113 0.00508 2.36886 D42 -0.57518 -0.00001 -0.00555 -0.00136 -0.00691 -0.58210 D43 0.00368 0.00000 0.00023 0.00001 0.00023 0.00391 D44 -3.13016 0.00001 -0.00015 -0.00002 -0.00017 -3.13034 D45 2.55275 -0.00001 -0.00547 -0.00133 -0.00680 2.54596 D46 3.13162 0.00000 0.00032 0.00004 0.00034 3.13197 D47 -0.00223 0.00000 -0.00007 0.00001 -0.00006 -0.00228 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.015956 0.001800 NO RMS Displacement 0.004206 0.001200 NO Predicted change in Energy=-1.794289D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761138 0.688915 -0.459862 2 1 0 -3.748955 1.024342 -0.174824 3 1 0 -2.216185 1.421738 -1.040120 4 6 0 -2.267991 -0.499699 -0.134550 5 1 0 -1.277836 -0.834284 -0.421669 6 1 0 -2.811934 -1.234344 0.443163 7 6 0 1.139904 -1.612661 0.532194 8 1 0 0.750441 -1.318561 1.497306 9 1 0 1.041056 -2.670130 0.335936 10 6 0 1.698618 -0.758111 -0.325590 11 1 0 2.092197 -1.092036 -1.290013 12 6 0 1.860962 0.681168 -0.069245 13 1 0 2.842550 1.079069 -0.342249 14 6 0 0.908363 1.464568 0.437238 15 1 0 -0.076299 1.107659 0.710407 16 1 0 1.041055 2.522496 0.609946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081452 0.000000 3 H 1.081990 1.804451 0.000000 4 C 1.327338 2.125459 2.124774 0.000000 5 H 2.126448 3.101911 2.520440 1.083878 0.000000 6 H 2.125314 2.522216 3.099970 1.081355 1.805946 7 C 4.636761 5.599517 4.789894 3.646502 2.713151 8 H 4.493513 5.341327 4.769554 3.527665 2.833884 9 H 5.135481 6.070766 5.408007 3.985213 3.053122 10 C 4.690558 5.733752 4.537398 3.979605 2.978978 11 H 5.236010 6.312032 4.994363 4.549417 3.489638 12 C 4.638582 5.621395 4.256074 4.294993 3.503262 13 H 5.618485 6.593858 5.118129 5.352876 4.543655 14 C 3.856379 4.717947 3.456475 3.778162 3.286625 15 H 2.958587 3.778753 2.782464 2.846237 2.548809 16 H 4.354673 5.079815 3.813660 4.542876 4.208260 6 7 8 9 10 6 H 0.000000 7 C 3.970903 0.000000 8 H 3.716023 1.081488 0.000000 9 H 4.113212 1.080060 1.805541 0.000000 10 C 4.600311 1.333496 2.129811 2.127398 0.000000 11 H 5.203330 2.120931 3.101736 2.497796 1.093856 12 C 5.076189 2.478569 2.772409 3.473847 1.470915 13 H 6.159703 3.302887 3.675528 4.214476 2.164276 14 C 4.596169 3.087388 2.982363 4.138067 2.479257 15 H 3.611107 2.985138 2.681278 3.957323 2.775738 16 H 5.383975 4.137069 3.952921 5.199851 3.474190 11 12 13 14 15 11 H 0.000000 12 C 2.165178 0.000000 13 H 2.484952 1.093788 0.000000 14 C 3.304706 1.333299 2.120681 0.000000 15 H 3.680043 2.131368 3.102996 1.082388 0.000000 16 H 4.216584 2.126978 2.497106 1.080114 1.805640 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 -2.867029 0.423495 -0.234268 2 1 0 -3.858699 0.647318 0.134558 3 1 0 -2.442207 1.227071 -0.821204 4 6 0 -2.236169 -0.719521 0.005229 5 1 0 -1.242417 -0.942199 -0.365803 6 1 0 -2.660001 -1.524719 0.589481 7 6 0 1.305270 -1.504015 0.379073 8 1 0 0.962753 -1.283938 1.381004 9 1 0 1.296418 -2.558743 0.146695 10 6 0 1.710812 -0.568546 -0.480370 11 1 0 2.061385 -0.827827 -1.483562 12 6 0 1.749639 0.870184 -0.176821 13 1 0 2.663880 1.374454 -0.502775 14 6 0 0.765556 1.535427 0.428752 15 1 0 -0.155756 1.071598 0.756792 16 1 0 0.806168 2.594839 0.635252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3932828 1.5959702 1.2537163 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 130.5558757895 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000158 0.000053 -0.000537 Ang= -0.06 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) = 0.705898428555E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0034 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 0.000007427 0.000015438 0.000024823 2 1 -0.000013144 -0.000000503 -0.000000677 3 1 0.000017967 -0.000021651 0.000010088 4 6 -0.000018331 0.000014568 -0.000067731 5 1 0.000006042 -0.000018591 0.000011562 6 1 -0.000003213 0.000005159 0.000019845 7 6 0.000001841 0.000005484 0.000014536 8 1 0.000017929 -0.000015435 0.000000804 9 1 -0.000008844 0.000002757 -0.000003089 10 6 -0.000022885 0.000063285 0.000036474 11 1 -0.000002142 0.000008289 -0.000002849 12 6 0.000014777 0.000035170 -0.000020530 13 1 0.000002722 0.000008391 -0.000009908 14 6 0.000095036 -0.000072896 0.000016031 15 1 -0.000116223 -0.000018143 -0.000001250 16 1 0.000021041 -0.000011321 -0.000028129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116223 RMS 0.000031210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080928 RMS 0.000016446 Search for a local minimum. Step number 78 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 69 70 71 72 73 74 75 76 77 78 DE= -2.43D-07 DEPred=-1.79D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.10D-02 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 1 0 0 1 1 1 1 -1 1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 ITU= -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 ITU= 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00024 0.00031 0.00073 0.00124 Eigenvalues --- 0.00178 0.00503 0.01090 0.01174 0.01458 Eigenvalues --- 0.01614 0.01724 0.01868 0.01993 0.02364 Eigenvalues --- 0.02769 0.03089 0.03564 0.03807 0.03939 Eigenvalues --- 0.04696 0.05624 0.06381 0.07771 0.08569 Eigenvalues --- 0.10597 0.10765 0.11869 0.22784 0.25184 Eigenvalues --- 0.26131 0.26722 0.27024 0.27253 0.27460 Eigenvalues --- 0.27702 0.28199 0.33984 0.46268 0.72079 Eigenvalues --- 0.81465 0.91577 Eigenvalue 1 is 2.61D-05 Eigenvector: R10 D26 D25 D28 D20 1 -0.33010 0.31408 0.29220 0.25456 0.24871 D27 R9 D29 D24 D23 1 0.23268 -0.22250 -0.20227 0.20196 0.18008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 78 77 76 75 74 RFO step: Lambda=-4.16992634D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.04690 -0.92878 -0.57846 -0.04129 0.50163 Iteration 1 RMS(Cart)= 0.00351905 RMS(Int)= 0.00002497 Iteration 2 RMS(Cart)= 0.00000828 RMS(Int)= 0.00002342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04365 0.00001 -0.00001 0.00000 -0.00001 2.04364 R2 2.04466 -0.00001 0.00002 0.00000 0.00002 2.04468 R3 2.50831 -0.00002 -0.00001 0.00002 0.00002 2.50832 R4 7.28750 0.00003 -0.01260 -0.00302 -0.01561 7.27190 R5 5.59092 -0.00004 -0.01094 -0.00112 -0.01210 5.57882 R6 2.04823 0.00001 -0.00002 0.00001 -0.00001 2.04822 R7 2.04346 0.00001 -0.00004 0.00002 -0.00003 2.04343 R8 6.89089 -0.00001 -0.00100 -0.00011 -0.00110 6.88979 R9 6.66632 0.00001 -0.00684 0.00321 -0.00361 6.66271 R10 7.02227 0.00001 -0.00370 0.00516 0.00146 7.02372 R11 2.04372 -0.00001 0.00019 -0.00006 0.00010 2.04382 R12 2.04102 0.00000 -0.00001 0.00000 -0.00001 2.04101 R13 2.51994 0.00001 0.00004 -0.00001 0.00002 2.51997 R14 2.06709 0.00000 -0.00002 0.00001 -0.00001 2.06708 R15 2.77963 -0.00005 0.00003 -0.00001 0.00001 2.77964 R16 2.06696 0.00001 0.00000 0.00000 0.00000 2.06696 R17 2.51957 -0.00006 0.00001 -0.00001 -0.00001 2.51956 R18 2.04542 0.00008 -0.00002 -0.00002 -0.00007 2.04534 R19 2.04112 -0.00001 -0.00001 0.00000 -0.00001 2.04111 A1 1.97287 0.00001 0.00007 0.00003 0.00001 1.97288 A2 2.15617 0.00000 0.00002 -0.00001 0.00005 2.15622 A3 2.41201 0.00001 -0.00555 0.00029 -0.00527 2.40675 A4 2.31958 0.00000 -0.00510 -0.00001 -0.00511 2.31447 A5 2.15414 -0.00002 -0.00009 -0.00001 -0.00007 2.15408 A6 1.05788 -0.00001 -0.00019 -0.00142 -0.00167 1.05620 A7 1.22304 -0.00001 0.00090 -0.00108 -0.00018 1.22286 A8 1.33828 -0.00001 0.00359 0.00097 0.00461 1.34289 A9 1.25838 -0.00001 0.00274 0.00097 0.00372 1.26210 A10 2.15425 0.00000 0.00007 0.00004 0.00016 2.15441 A11 2.15606 0.00000 0.00007 0.00006 0.00012 2.15618 A12 2.29876 -0.00001 -0.00422 -0.00084 -0.00505 2.29371 A13 2.26417 0.00000 -0.00352 -0.00133 -0.00485 2.25932 A14 1.97287 0.00000 -0.00015 -0.00010 -0.00027 1.97260 A15 0.45209 0.00000 0.00185 -0.00011 0.00176 0.45385 A16 0.75134 0.00000 0.00224 -0.00014 0.00214 0.75348 A17 1.73662 0.00000 0.00267 0.00063 0.00331 1.73993 A18 1.75186 -0.00001 0.00135 -0.00020 0.00115 1.75301 A19 1.64924 0.00000 0.00130 -0.00124 0.00008 1.64932 A20 1.97736 -0.00001 0.00007 0.00000 0.00007 1.97742 A21 2.15395 0.00000 0.00006 0.00003 0.00010 2.15404 A22 2.15183 0.00000 -0.00013 -0.00003 -0.00016 2.15167 A23 1.66920 0.00000 0.00393 -0.00204 0.00190 1.67110 A24 2.12031 0.00000 0.00001 -0.00006 -0.00006 2.12025 A25 2.16662 0.00002 -0.00009 0.00013 0.00005 2.16667 A26 1.99616 -0.00002 0.00009 -0.00007 0.00001 1.99617 A27 1.99490 0.00002 -0.00002 0.00002 -0.00001 1.99489 A28 2.16793 -0.00003 0.00010 -0.00002 0.00010 2.16803 A29 2.12028 0.00001 -0.00008 0.00000 -0.00009 2.12019 A30 2.06383 0.00002 0.00076 -0.00074 0.00003 2.06385 A31 1.92954 0.00000 -0.00145 0.00006 -0.00137 1.92817 A32 2.15566 0.00003 -0.00004 0.00004 -0.00001 2.15565 A33 2.15132 -0.00004 0.00011 -0.00003 0.00010 2.15143 A34 1.97618 0.00000 -0.00007 -0.00001 -0.00009 1.97609 D1 3.14098 0.00000 0.00008 -0.00001 0.00007 3.14105 D2 0.00022 -0.00001 0.00027 -0.00018 0.00008 0.00030 D3 -2.59788 0.00000 0.00350 0.00003 0.00349 -2.59439 D4 -2.20241 0.00000 0.00236 -0.00045 0.00193 -2.20048 D5 0.00191 0.00000 0.00010 0.00000 0.00009 0.00200 D6 -3.13886 -0.00001 0.00029 -0.00017 0.00011 -3.13875 D7 0.54623 0.00000 0.00352 0.00004 0.00351 0.54975 D8 0.94170 0.00000 0.00237 -0.00044 0.00195 0.94365 D9 -0.70482 0.00001 -0.00426 0.00108 -0.00316 -0.70798 D10 2.43760 0.00000 -0.00407 0.00091 -0.00314 2.43446 D11 -0.16049 0.00001 -0.00084 0.00112 0.00026 -0.16023 D12 0.23498 0.00001 -0.00199 0.00064 -0.00130 0.23368 D13 -0.87147 0.00000 -0.00444 0.00055 -0.00388 -0.87535 D14 2.27095 -0.00001 -0.00426 0.00038 -0.00387 2.26708 D15 -0.32714 0.00000 -0.00103 0.00059 -0.00046 -0.32761 D16 0.06832 0.00000 -0.00217 0.00011 -0.00202 0.06630 D17 3.01071 0.00002 0.00353 0.00120 0.00470 3.01540 D18 -0.65371 -0.00001 0.00264 -0.00001 0.00258 -0.65113 D19 -1.65773 0.00002 0.00602 -0.00047 0.00561 -1.65212 D20 0.96104 -0.00001 0.00513 -0.00167 0.00350 0.96453 D21 0.81256 0.00001 0.00189 -0.00011 0.00180 0.81436 D22 -2.85185 -0.00001 0.00100 -0.00131 -0.00032 -2.85217 D23 -2.74881 0.00000 0.00086 -0.00177 -0.00090 -2.74971 D24 -0.56648 0.00000 0.00139 -0.00219 -0.00079 -0.56727 D25 -1.32447 0.00001 0.01264 0.00006 0.01269 -1.31178 D26 0.85786 0.00001 0.01318 -0.00037 0.01280 0.87066 D27 0.84511 0.00001 0.00364 -0.00157 0.00208 0.84719 D28 3.02744 0.00001 0.00418 -0.00199 0.00219 3.02962 D29 1.08353 -0.00001 -0.00377 0.00103 -0.00274 1.08079 D30 -1.39935 0.00001 -0.00079 -0.00048 -0.00123 -1.40058 D31 1.75305 0.00000 -0.00084 -0.00047 -0.00127 1.75179 D32 -1.84146 0.00001 -0.00248 0.00111 -0.00136 -1.84281 D33 1.31646 0.00002 -0.00246 0.00112 -0.00132 1.31514 D34 3.13006 0.00000 0.00013 -0.00002 0.00011 3.13017 D35 0.00479 0.00000 0.00015 -0.00001 0.00015 0.00494 D36 0.00035 0.00000 0.00007 -0.00001 0.00007 0.00042 D37 -3.12492 0.00000 0.00009 0.00000 0.00011 -3.12482 D38 2.36625 0.00000 0.00257 -0.00003 0.00254 2.36880 D39 -0.78801 0.00000 0.00264 -0.00006 0.00258 -0.78543 D40 -0.76006 0.00000 0.00259 -0.00002 0.00258 -0.75748 D41 2.36886 0.00000 0.00266 -0.00005 0.00262 2.37148 D42 -0.58210 -0.00001 -0.00154 -0.00136 -0.00291 -0.58501 D43 0.00391 -0.00001 -0.00002 0.00005 0.00005 0.00396 D44 -3.13034 0.00000 -0.00006 0.00002 -0.00004 -3.13038 D45 2.54596 -0.00001 -0.00147 -0.00139 -0.00287 2.54309 D46 3.13197 -0.00001 0.00005 0.00001 0.00009 3.13205 D47 -0.00228 0.00000 0.00001 -0.00001 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.015123 0.001800 NO RMS Displacement 0.003522 0.001200 NO Predicted change in Energy=-8.301764D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755856 0.689717 -0.459144 2 1 0 -3.741438 1.030187 -0.172377 3 1 0 -2.208182 1.419725 -1.040406 4 6 0 -2.268152 -0.501389 -0.134699 5 1 0 -1.280227 -0.841103 -0.423446 6 1 0 -2.814701 -1.233365 0.443909 7 6 0 1.139785 -1.612308 0.532059 8 1 0 0.748881 -1.318197 1.496645 9 1 0 1.042685 -2.670017 0.336241 10 6 0 1.698156 -0.757533 -0.325743 11 1 0 2.093076 -1.091589 -1.289565 12 6 0 1.858389 0.682131 -0.070194 13 1 0 2.838851 1.081633 -0.344905 14 6 0 0.905327 1.464152 0.437532 15 1 0 -0.078240 1.105718 0.712488 16 1 0 1.036455 2.522365 0.609670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081447 0.000000 3 H 1.082000 1.804464 0.000000 4 C 1.327348 2.125492 2.124754 0.000000 5 H 2.126539 3.101988 2.520533 1.083871 0.000000 6 H 2.125373 2.522364 3.099991 1.081338 1.805764 7 C 4.632258 5.595118 4.782756 3.645921 2.713706 8 H 4.487762 5.335120 4.762045 3.525755 2.834016 9 H 5.133163 6.069435 5.402711 3.985772 3.052535 10 C 4.685141 5.727884 4.528871 3.979159 2.981157 11 H 5.232092 6.308058 4.986943 4.549985 3.491715 12 C 4.630615 5.611564 4.245275 4.293393 3.506557 13 H 5.609581 6.582752 5.105936 5.350853 4.546415 14 C 3.848121 4.706670 3.446769 3.776475 3.291220 15 H 2.952186 3.769312 2.776309 2.845388 2.554453 16 H 4.345410 5.066207 3.803451 4.540661 4.212750 6 7 8 9 10 6 H 0.000000 7 C 3.973578 0.000000 8 H 3.716795 1.081542 0.000000 9 H 4.117643 1.080057 1.805624 0.000000 10 C 4.602680 1.333508 2.129922 2.127314 0.000000 11 H 5.206852 2.120903 3.101803 2.497600 1.093850 12 C 5.076534 2.478619 2.772599 3.473825 1.470922 13 H 6.159878 3.303515 3.676747 4.214861 2.164275 14 C 4.595133 3.086829 2.981218 4.137691 2.479325 15 H 3.609939 2.983924 2.678506 3.956540 2.775826 16 H 5.381857 4.136692 3.952131 5.199580 3.474273 11 12 13 14 15 11 H 0.000000 12 C 2.165185 0.000000 13 H 2.484242 1.093789 0.000000 14 C 3.305363 1.333293 2.120624 0.000000 15 H 3.681166 2.131325 3.102915 1.082349 0.000000 16 H 4.217132 2.127028 2.497109 1.080111 1.805549 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 -2.861703 0.424199 -0.234669 2 1 0 -3.851671 0.653010 0.135652 3 1 0 -2.433970 1.225375 -0.822790 4 6 0 -2.235911 -0.721696 0.004416 5 1 0 -1.243842 -0.949450 -0.368015 6 1 0 -2.662534 -1.524623 0.589730 7 6 0 1.305414 -1.503477 0.379344 8 1 0 0.961102 -1.283594 1.380760 9 1 0 1.298622 -2.558281 0.147257 10 6 0 1.710655 -0.567731 -0.479961 11 1 0 2.062948 -0.826950 -1.482559 12 6 0 1.746926 0.871199 -0.177013 13 1 0 2.659759 1.377184 -0.504260 14 6 0 0.762315 1.534785 0.429504 15 1 0 -0.157629 1.069309 0.758920 16 1 0 0.801042 2.594348 0.635582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3918073 1.5991952 1.2556772 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 130.5793543193 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000141 -0.000163 Ang= -0.03 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) = 0.705895121742E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0034 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 0.000020841 -0.000003309 0.000023436 2 1 -0.000013741 -0.000004548 -0.000000404 3 1 0.000016910 -0.000019773 0.000011629 4 6 -0.000021522 0.000008931 -0.000068468 5 1 0.000010577 0.000004227 0.000002879 6 1 -0.000020600 0.000009964 0.000028723 7 6 -0.000004459 0.000009261 0.000021528 8 1 0.000035094 -0.000022078 -0.000027543 9 1 -0.000016544 -0.000002298 0.000006166 10 6 -0.000025596 0.000085816 0.000054801 11 1 -0.000001770 0.000007329 -0.000003629 12 6 0.000033129 0.000019338 -0.000032293 13 1 0.000003731 0.000008093 -0.000011652 14 6 0.000093835 -0.000060051 0.000027346 15 1 -0.000140388 -0.000029394 0.000000056 16 1 0.000030504 -0.000011508 -0.000032576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140388 RMS 0.000035875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098499 RMS 0.000019514 Search for a local minimum. Step number 79 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 69 70 71 72 73 74 75 76 77 78 79 DE= -3.31D-07 DEPred=-8.30D-08 R= 3.98D+00 Trust test= 3.98D+00 RLast= 3.36D-02 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 1 0 0 1 1 1 1 -1 1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 ITU= 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 ITU= -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00017 0.00028 0.00060 0.00098 Eigenvalues --- 0.00181 0.00509 0.01104 0.01183 0.01454 Eigenvalues --- 0.01618 0.01783 0.01873 0.01990 0.02367 Eigenvalues --- 0.02772 0.03100 0.03706 0.03808 0.04101 Eigenvalues --- 0.04750 0.05515 0.06308 0.07822 0.08342 Eigenvalues --- 0.10612 0.10769 0.11792 0.22858 0.25277 Eigenvalues --- 0.26277 0.26713 0.27038 0.27262 0.27450 Eigenvalues --- 0.27750 0.28238 0.34352 0.47405 0.72187 Eigenvalues --- 0.82194 0.89142 Eigenvalue 1 is 2.56D-05 Eigenvector: R10 D26 D25 D28 D20 1 -0.34068 0.29933 0.27828 0.25982 0.25102 D27 R9 D24 D29 D23 1 0.23877 -0.21744 0.21071 -0.20601 0.18966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 79 78 77 76 75 RFO step: Lambda=-5.88015520D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.53405 -0.92731 -2.58726 1.53509 0.44544 Iteration 1 RMS(Cart)= 0.00613454 RMS(Int)= 0.00003779 Iteration 2 RMS(Cart)= 0.00002507 RMS(Int)= 0.00002985 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04364 0.00001 -0.00001 0.00000 -0.00001 2.04363 R2 2.04468 -0.00001 0.00002 0.00000 0.00003 2.04471 R3 2.50832 -0.00004 0.00000 0.00000 0.00002 2.50834 R4 7.27190 0.00003 -0.02263 -0.00193 -0.02455 7.24734 R5 5.57882 -0.00005 -0.02042 0.00015 -0.02030 5.55853 R6 2.04822 0.00001 -0.00002 0.00000 -0.00002 2.04820 R7 2.04343 0.00001 0.00000 -0.00001 -0.00002 2.04342 R8 6.88979 -0.00001 -0.00244 0.00203 -0.00039 6.88940 R9 6.66271 0.00001 -0.00798 0.00559 -0.00239 6.66032 R10 7.02372 0.00002 -0.00081 0.01196 0.01116 7.03488 R11 2.04382 -0.00004 0.00024 -0.00008 0.00013 2.04395 R12 2.04101 0.00000 -0.00002 0.00001 -0.00001 2.04100 R13 2.51997 0.00001 0.00005 0.00001 0.00005 2.52002 R14 2.06708 0.00000 -0.00001 0.00001 -0.00001 2.06707 R15 2.77964 -0.00007 -0.00001 -0.00003 -0.00004 2.77960 R16 2.06696 0.00001 -0.00001 0.00000 -0.00001 2.06695 R17 2.51956 -0.00005 -0.00003 -0.00001 -0.00006 2.51950 R18 2.04534 0.00010 0.00005 -0.00004 -0.00002 2.04533 R19 2.04111 -0.00001 -0.00001 0.00000 -0.00002 2.04110 A1 1.97288 0.00001 0.00031 -0.00002 0.00023 1.97311 A2 2.15622 0.00000 -0.00002 -0.00004 -0.00001 2.15622 A3 2.40675 0.00001 -0.01029 0.00192 -0.00840 2.39834 A4 2.31447 0.00000 -0.00953 0.00180 -0.00774 2.30672 A5 2.15408 -0.00002 -0.00029 0.00006 -0.00022 2.15386 A6 1.05620 -0.00001 -0.00154 -0.00362 -0.00518 1.05103 A7 1.22286 -0.00001 0.00027 -0.00338 -0.00309 1.21977 A8 1.34289 -0.00001 0.00756 0.00176 0.00938 1.35226 A9 1.26210 -0.00001 0.00633 0.00178 0.00814 1.27024 A10 2.15441 -0.00001 0.00034 -0.00009 0.00035 2.15476 A11 2.15618 0.00000 0.00003 -0.00007 -0.00007 2.15611 A12 2.29371 0.00000 -0.00856 -0.00182 -0.01039 2.28331 A13 2.25932 0.00000 -0.00732 -0.00270 -0.01004 2.24928 A14 1.97260 0.00001 -0.00037 0.00016 -0.00029 1.97231 A15 0.45385 0.00000 0.00299 -0.00136 0.00177 0.45562 A16 0.75348 0.00000 0.00376 -0.00151 0.00229 0.75577 A17 1.73993 0.00000 0.00573 0.00221 0.00796 1.74789 A18 1.75301 -0.00002 0.00101 -0.00054 0.00046 1.75347 A19 1.64932 0.00000 0.00150 -0.00106 0.00046 1.64978 A20 1.97742 -0.00001 0.00008 -0.00005 0.00004 1.97746 A21 2.15404 0.00000 0.00010 -0.00002 0.00009 2.15413 A22 2.15167 0.00001 -0.00018 0.00007 -0.00012 2.15154 A23 1.67110 0.00000 0.00470 -0.00286 0.00184 1.67294 A24 2.12025 -0.00001 -0.00007 0.00001 -0.00007 2.12017 A25 2.16667 0.00003 0.00009 -0.00003 0.00008 2.16675 A26 1.99617 -0.00002 -0.00002 0.00002 0.00000 1.99616 A27 1.99489 0.00002 0.00007 0.00003 0.00010 1.99499 A28 2.16803 -0.00004 -0.00005 -0.00005 -0.00009 2.16794 A29 2.12019 0.00002 -0.00003 0.00002 -0.00001 2.12018 A30 2.06385 0.00003 0.00053 -0.00073 -0.00021 2.06364 A31 1.92817 0.00001 -0.00138 -0.00008 -0.00144 1.92673 A32 2.15565 0.00003 0.00003 -0.00011 -0.00009 2.15556 A33 2.15143 -0.00004 0.00004 0.00000 0.00006 2.15148 A34 1.97609 0.00001 -0.00007 0.00011 0.00004 1.97613 D1 3.14105 0.00000 0.00007 -0.00006 0.00001 3.14106 D2 0.00030 -0.00001 0.00002 -0.00005 -0.00004 0.00026 D3 -2.59439 0.00001 0.00594 -0.00162 0.00426 -2.59014 D4 -2.20048 0.00000 0.00362 -0.00268 0.00095 -2.19953 D5 0.00200 0.00000 0.00017 -0.00007 0.00011 0.00211 D6 -3.13875 -0.00001 0.00013 -0.00006 0.00005 -3.13870 D7 0.54975 0.00000 0.00604 -0.00163 0.00435 0.55409 D8 0.94365 -0.00001 0.00373 -0.00270 0.00104 0.94470 D9 -0.70798 0.00001 -0.00735 0.00368 -0.00362 -0.71159 D10 2.43446 0.00000 -0.00739 0.00370 -0.00367 2.43079 D11 -0.16023 0.00001 -0.00148 0.00213 0.00063 -0.15960 D12 0.23368 0.00000 -0.00380 0.00106 -0.00268 0.23100 D13 -0.87535 0.00000 -0.00767 0.00318 -0.00445 -0.87981 D14 2.26708 -0.00001 -0.00772 0.00319 -0.00451 2.26258 D15 -0.32761 0.00000 -0.00180 0.00162 -0.00021 -0.32782 D16 0.06630 0.00000 -0.00412 0.00056 -0.00352 0.06278 D17 3.01540 0.00002 0.00700 0.00242 0.00939 3.02479 D18 -0.65113 -0.00001 0.00569 0.00105 0.00668 -0.64444 D19 -1.65212 0.00002 0.01103 -0.00252 0.00856 -1.64356 D20 0.96453 -0.00001 0.00972 -0.00390 0.00586 0.97039 D21 0.81436 0.00001 0.00320 -0.00063 0.00260 0.81696 D22 -2.85217 -0.00002 0.00189 -0.00200 -0.00010 -2.85227 D23 -2.74971 0.00000 0.00178 -0.00340 -0.00161 -2.75132 D24 -0.56727 0.00001 0.00223 -0.00375 -0.00151 -0.56878 D25 -1.31178 0.00000 0.02505 -0.00124 0.02379 -1.28799 D26 0.87066 0.00001 0.02550 -0.00159 0.02389 0.89455 D27 0.84719 0.00001 0.00700 -0.00446 0.00255 0.84974 D28 3.02962 0.00002 0.00745 -0.00481 0.00265 3.03228 D29 1.08079 -0.00002 -0.00762 0.00329 -0.00434 1.07645 D30 -1.40058 0.00001 -0.00109 -0.00014 -0.00120 -1.40179 D31 1.75179 0.00001 -0.00118 -0.00008 -0.00124 1.75055 D32 -1.84281 0.00001 -0.00222 0.00140 -0.00081 -1.84362 D33 1.31514 0.00002 -0.00228 0.00142 -0.00084 1.31430 D34 3.13017 0.00000 0.00013 -0.00005 0.00009 3.13026 D35 0.00494 0.00000 0.00007 -0.00003 0.00005 0.00499 D36 0.00042 0.00000 0.00002 0.00002 0.00005 0.00046 D37 -3.12482 0.00000 -0.00004 0.00003 0.00001 -3.12481 D38 2.36880 0.00000 0.00260 0.00031 0.00291 2.37171 D39 -0.78543 0.00000 0.00263 0.00031 0.00294 -0.78248 D40 -0.75748 0.00000 0.00254 0.00032 0.00288 -0.75460 D41 2.37148 0.00000 0.00257 0.00032 0.00291 2.37439 D42 -0.58501 -0.00001 -0.00191 -0.00164 -0.00355 -0.58856 D43 0.00396 -0.00001 -0.00007 -0.00006 -0.00011 0.00385 D44 -3.13038 0.00000 0.00002 -0.00001 0.00001 -3.13037 D45 2.54309 -0.00001 -0.00188 -0.00164 -0.00352 2.53957 D46 3.13205 -0.00001 -0.00004 -0.00006 -0.00008 3.13198 D47 -0.00229 0.00000 0.00005 -0.00001 0.00004 -0.00225 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.028915 0.001800 NO RMS Displacement 0.006142 0.001200 NO Predicted change in Energy=-2.441426D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.746787 0.690407 -0.457683 2 1 0 -3.728776 1.039830 -0.169378 3 1 0 -2.192881 1.415581 -1.039118 4 6 0 -2.269837 -0.505494 -0.134856 5 1 0 -1.285567 -0.854516 -0.424947 6 1 0 -2.822519 -1.232751 0.443860 7 6 0 1.139629 -1.611127 0.531733 8 1 0 0.747437 -1.317109 1.495902 9 1 0 1.044522 -2.669105 0.336422 10 6 0 1.697196 -0.755952 -0.326240 11 1 0 2.093328 -1.090038 -1.289549 12 6 0 1.854861 0.684140 -0.071621 13 1 0 2.833834 1.085742 -0.348555 14 6 0 0.901157 1.464190 0.437847 15 1 0 -0.081007 1.103577 0.714926 16 1 0 1.030215 2.522756 0.609321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081443 0.000000 3 H 1.082014 1.804608 0.000000 4 C 1.327358 2.125494 2.124651 0.000000 5 H 2.126740 3.102118 2.520667 1.083862 0.000000 6 H 2.125336 2.522299 3.099892 1.081329 1.805577 7 C 4.623876 5.587531 4.768035 3.645713 2.714640 8 H 4.478417 5.325862 4.747567 3.524491 2.834918 9 H 5.127470 6.066005 5.390506 3.986012 3.049874 10 C 4.675277 5.717571 4.511812 3.979536 2.986023 11 H 5.223858 6.299843 4.971160 4.551067 3.495702 12 C 4.617818 5.595809 4.225550 4.293293 3.514909 13 H 5.595671 6.565217 5.084638 5.350249 4.554108 14 C 3.835128 4.688826 3.428828 3.776619 3.301904 15 H 2.941446 3.753968 2.762975 2.846439 2.566008 16 H 4.331483 5.045140 3.785702 4.540313 4.223567 6 7 8 9 10 6 H 0.000000 7 C 3.981144 0.000000 8 H 3.722700 1.081612 0.000000 9 H 4.126580 1.080051 1.805699 0.000000 10 C 4.609578 1.333537 2.130057 2.127265 0.000000 11 H 5.214463 2.120882 3.101890 2.497444 1.093845 12 C 5.081149 2.478677 2.772817 3.473816 1.470902 13 H 6.164225 3.304291 3.678148 4.215413 2.164320 14 C 4.597749 3.085977 2.979720 4.137024 2.479221 15 H 3.612173 2.982134 2.675063 3.955150 2.775587 16 H 5.382822 4.136058 3.951019 5.199048 3.474200 11 12 13 14 15 11 H 0.000000 12 C 2.165161 0.000000 13 H 2.483513 1.093785 0.000000 14 C 3.305941 1.333261 2.120588 0.000000 15 H 3.682065 2.131237 3.102840 1.082341 0.000000 16 H 4.217605 2.127024 2.497114 1.080103 1.805558 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 -2.852139 0.427151 -0.235234 2 1 0 -3.839362 0.665753 0.136222 3 1 0 -2.417033 1.223859 -0.824042 4 6 0 -2.237414 -0.724858 0.003232 5 1 0 -1.248101 -0.962770 -0.370150 6 1 0 -2.671305 -1.523421 0.589156 7 6 0 1.304285 -1.503117 0.379931 8 1 0 0.958298 -1.283150 1.380826 9 1 0 1.299073 -2.558026 0.148303 10 6 0 1.709610 -0.567361 -0.479367 11 1 0 2.063501 -0.826802 -1.481341 12 6 0 1.743858 0.871779 -0.177279 13 1 0 2.655279 1.379245 -0.506151 14 6 0 0.758998 1.533882 0.430383 15 1 0 -0.159599 1.066846 0.761320 16 1 0 0.796063 2.593611 0.635869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3882849 1.6041599 1.2585562 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 130.6122290337 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000226 0.000107 Ang= -0.03 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) = 0.705890373113E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0034 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 0.000052895 -0.000032270 0.000010269 2 1 -0.000007874 0.000000079 -0.000003833 3 1 0.000003530 -0.000005388 0.000011037 4 6 -0.000036686 -0.000012997 -0.000049879 5 1 0.000010831 0.000046037 -0.000006315 6 1 -0.000033453 0.000004726 0.000037238 7 6 -0.000006499 0.000025737 0.000025100 8 1 0.000054473 -0.000028853 -0.000063470 9 1 -0.000021013 -0.000005095 0.000012936 10 6 -0.000027880 0.000069247 0.000071333 11 1 -0.000001664 0.000003184 -0.000003795 12 6 0.000068880 -0.000012652 -0.000046660 13 1 0.000004241 0.000005639 -0.000011278 14 6 0.000060088 -0.000015670 0.000038945 15 1 -0.000152630 -0.000032672 0.000007486 16 1 0.000032762 -0.000009051 -0.000029114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152630 RMS 0.000038873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104698 RMS 0.000020490 Search for a local minimum. Step number 80 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 69 70 71 72 73 74 75 76 77 78 79 80 DE= -4.75D-07 DEPred=-2.44D-07 R= 1.95D+00 Trust test= 1.95D+00 RLast= 5.80D-02 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 1 1 -1 1 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 ITU= -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 ITU= -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00015 0.00027 0.00055 0.00091 Eigenvalues --- 0.00178 0.00508 0.01102 0.01185 0.01453 Eigenvalues --- 0.01618 0.01758 0.01870 0.01989 0.02362 Eigenvalues --- 0.02713 0.03085 0.03646 0.03783 0.04212 Eigenvalues --- 0.04788 0.05401 0.06279 0.07820 0.08213 Eigenvalues --- 0.10616 0.10767 0.11716 0.22337 0.25354 Eigenvalues --- 0.26248 0.26705 0.27104 0.27242 0.27450 Eigenvalues --- 0.27729 0.28202 0.32213 0.44992 0.72072 Eigenvalues --- 0.82026 0.88267 Eigenvalue 1 is 2.96D-05 Eigenvector: R10 D26 D25 D28 D20 1 -0.34438 0.29239 0.27053 0.26329 0.25252 D27 D24 R9 D29 D23 1 0.24144 0.21745 -0.21662 -0.20726 0.19559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 80 79 78 77 76 RFO step: Lambda=-6.88837149D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.90170 -1.42686 0.09727 0.23287 0.19502 Iteration 1 RMS(Cart)= 0.00367853 RMS(Int)= 0.00001130 Iteration 2 RMS(Cart)= 0.00001005 RMS(Int)= 0.00000757 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04363 0.00001 0.00001 0.00000 0.00001 2.04364 R2 2.04471 -0.00001 0.00000 0.00000 0.00000 2.04472 R3 2.50834 -0.00005 0.00001 -0.00001 0.00000 2.50834 R4 7.24734 0.00003 -0.00753 -0.00228 -0.00979 7.23755 R5 5.55853 -0.00005 -0.00947 0.00092 -0.00857 5.54996 R6 2.04820 0.00000 -0.00001 0.00000 -0.00001 2.04819 R7 2.04342 0.00002 0.00003 0.00001 0.00004 2.04346 R8 6.88940 0.00000 -0.00044 0.00201 0.00157 6.89097 R9 6.66032 0.00001 -0.00089 0.00853 0.00764 6.66796 R10 7.03488 0.00002 0.00529 0.01463 0.01992 7.05480 R11 2.04395 -0.00007 -0.00001 -0.00002 -0.00004 2.04391 R12 2.04100 0.00000 -0.00001 0.00000 0.00000 2.04100 R13 2.52002 -0.00001 0.00001 0.00000 0.00001 2.52003 R14 2.06707 0.00000 0.00001 0.00001 0.00001 2.06708 R15 2.77960 -0.00006 -0.00006 0.00002 -0.00003 2.77957 R16 2.06695 0.00001 -0.00002 0.00000 -0.00002 2.06694 R17 2.51950 0.00000 -0.00007 0.00001 -0.00005 2.51945 R18 2.04533 0.00010 0.00013 0.00003 0.00015 2.04547 R19 2.04110 -0.00001 -0.00001 0.00000 -0.00001 2.04109 A1 1.97311 0.00000 0.00021 -0.00014 0.00006 1.97318 A2 2.15622 0.00000 -0.00004 0.00003 -0.00002 2.15620 A3 2.39834 0.00000 -0.00518 0.00319 -0.00199 2.39636 A4 2.30672 0.00000 -0.00430 0.00272 -0.00159 2.30514 A5 2.15386 -0.00001 -0.00016 0.00011 -0.00005 2.15381 A6 1.05103 -0.00001 -0.00185 -0.00406 -0.00590 1.04513 A7 1.21977 0.00000 -0.00165 -0.00373 -0.00537 1.21439 A8 1.35226 0.00000 0.00471 0.00133 0.00604 1.35830 A9 1.27024 0.00000 0.00448 0.00148 0.00595 1.27619 A10 2.15476 -0.00001 0.00020 -0.00010 0.00008 2.15484 A11 2.15611 0.00000 -0.00015 0.00011 -0.00004 2.15606 A12 2.28331 -0.00001 -0.00546 -0.00113 -0.00657 2.27674 A13 2.24928 0.00000 -0.00440 -0.00228 -0.00667 2.24261 A14 1.97231 0.00002 -0.00005 0.00000 -0.00003 1.97228 A15 0.45562 0.00001 0.00050 -0.00197 -0.00146 0.45416 A16 0.75577 0.00000 0.00079 -0.00217 -0.00139 0.75438 A17 1.74789 0.00000 0.00443 0.00173 0.00615 1.75404 A18 1.75347 -0.00002 -0.00121 -0.00055 -0.00176 1.75170 A19 1.64978 0.00001 0.00129 -0.00232 -0.00103 1.64875 A20 1.97746 -0.00001 -0.00003 -0.00004 -0.00008 1.97738 A21 2.15413 0.00000 0.00000 0.00010 0.00010 2.15423 A22 2.15154 0.00001 0.00004 -0.00005 -0.00002 2.15152 A23 1.67294 0.00001 0.00139 -0.00471 -0.00332 1.66962 A24 2.12017 -0.00001 0.00001 -0.00001 -0.00001 2.12016 A25 2.16675 0.00003 0.00006 0.00004 0.00010 2.16685 A26 1.99616 -0.00002 -0.00006 -0.00002 -0.00009 1.99607 A27 1.99499 0.00002 0.00015 0.00000 0.00015 1.99514 A28 2.16794 -0.00005 -0.00030 0.00001 -0.00028 2.16766 A29 2.12018 0.00002 0.00015 -0.00001 0.00013 2.12031 A30 2.06364 0.00002 0.00005 -0.00128 -0.00124 2.06240 A31 1.92673 0.00001 0.00068 0.00009 0.00077 1.92750 A32 2.15556 0.00003 -0.00005 0.00010 0.00005 2.15560 A33 2.15148 -0.00004 -0.00010 -0.00004 -0.00013 2.15135 A34 1.97613 0.00001 0.00014 -0.00006 0.00008 1.97621 D1 3.14106 0.00000 -0.00004 0.00002 -0.00002 3.14105 D2 0.00026 -0.00001 -0.00030 -0.00008 -0.00039 -0.00013 D3 -2.59014 0.00000 0.00148 -0.00249 -0.00102 -2.59116 D4 -2.19953 -0.00001 0.00005 -0.00340 -0.00335 -2.20289 D5 0.00211 0.00000 0.00007 0.00005 0.00013 0.00223 D6 -3.13870 -0.00001 -0.00019 -0.00005 -0.00025 -3.13895 D7 0.55409 0.00000 0.00159 -0.00246 -0.00088 0.55321 D8 0.94470 -0.00001 0.00016 -0.00337 -0.00321 0.94149 D9 -0.71159 0.00001 -0.00307 0.00511 0.00205 -0.70955 D10 2.43079 0.00000 -0.00334 0.00500 0.00167 2.43246 D11 -0.15960 0.00001 -0.00156 0.00259 0.00104 -0.15856 D12 0.23100 -0.00001 -0.00299 0.00169 -0.00129 0.22971 D13 -0.87981 0.00000 -0.00254 0.00421 0.00168 -0.87813 D14 2.26258 -0.00001 -0.00280 0.00410 0.00130 2.26388 D15 -0.32782 0.00000 -0.00102 0.00169 0.00067 -0.32715 D16 0.06278 -0.00002 -0.00245 0.00079 -0.00166 0.06112 D17 3.02479 0.00001 0.00414 0.00255 0.00670 3.03149 D18 -0.64444 -0.00001 0.00524 0.00048 0.00571 -0.63873 D19 -1.64356 0.00001 0.00525 -0.00367 0.00158 -1.64197 D20 0.97039 -0.00001 0.00634 -0.00574 0.00059 0.97099 D21 0.81696 0.00001 0.00135 -0.00077 0.00060 0.81756 D22 -2.85227 -0.00002 0.00244 -0.00283 -0.00039 -2.85266 D23 -2.75132 0.00000 0.00248 -0.00402 -0.00156 -2.75288 D24 -0.56878 0.00001 0.00260 -0.00486 -0.00227 -0.57104 D25 -1.28799 -0.00002 0.01514 -0.00399 0.01116 -1.27683 D26 0.89455 -0.00001 0.01527 -0.00483 0.01045 0.90500 D27 0.84974 0.00001 0.00435 -0.00585 -0.00150 0.84824 D28 3.03228 0.00002 0.00447 -0.00668 -0.00221 3.03007 D29 1.07645 -0.00001 -0.00493 0.00444 -0.00048 1.07596 D30 -1.40179 0.00002 0.00050 -0.00063 -0.00013 -1.40192 D31 1.75055 0.00002 0.00051 -0.00061 -0.00010 1.75044 D32 -1.84362 0.00001 0.00051 0.00231 0.00282 -1.84079 D33 1.31430 0.00002 0.00039 0.00233 0.00272 1.31702 D34 3.13026 0.00000 -0.00006 -0.00003 -0.00010 3.13016 D35 0.00499 0.00000 -0.00018 -0.00002 -0.00020 0.00479 D36 0.00046 0.00000 -0.00005 -0.00001 -0.00006 0.00040 D37 -3.12481 0.00000 -0.00017 0.00001 -0.00017 -3.12497 D38 2.37171 0.00000 -0.00106 -0.00022 -0.00128 2.37043 D39 -0.78248 0.00000 -0.00110 -0.00028 -0.00138 -0.78387 D40 -0.75460 0.00000 -0.00117 -0.00021 -0.00137 -0.75597 D41 2.37439 0.00000 -0.00121 -0.00026 -0.00148 2.37291 D42 -0.58856 -0.00001 0.00160 -0.00233 -0.00073 -0.58929 D43 0.00385 -0.00001 -0.00024 0.00008 -0.00015 0.00371 D44 -3.13037 0.00000 0.00012 0.00005 0.00017 -3.13020 D45 2.53957 -0.00001 0.00155 -0.00239 -0.00084 2.53872 D46 3.13198 -0.00001 -0.00029 0.00002 -0.00026 3.13172 D47 -0.00225 0.00000 0.00007 0.00000 0.00006 -0.00218 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.018430 0.001800 NO RMS Displacement 0.003679 0.001200 NO Predicted change in Energy=-1.107500D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742078 0.690037 -0.456945 2 1 0 -3.723324 1.043289 -0.170761 3 1 0 -2.183129 1.413902 -1.035179 4 6 0 -2.271576 -0.508771 -0.135433 5 1 0 -1.288076 -0.861718 -0.423356 6 1 0 -2.829225 -1.234651 0.440280 7 6 0 1.139929 -1.610138 0.532335 8 1 0 0.750221 -1.316517 1.497609 9 1 0 1.044351 -2.668060 0.336946 10 6 0 1.695270 -0.754701 -0.326830 11 1 0 2.088979 -1.088526 -1.291230 12 6 0 1.853445 0.685356 -0.072425 13 1 0 2.832075 1.086965 -0.350523 14 6 0 0.900230 1.465255 0.438114 15 1 0 -0.081724 1.104567 0.716139 16 1 0 1.029438 2.523840 0.609327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081449 0.000000 3 H 1.082017 1.804654 0.000000 4 C 1.327359 2.125490 2.124627 0.000000 5 H 2.126780 3.102143 2.520693 1.083857 0.000000 6 H 2.125331 2.522260 3.099880 1.081351 1.805572 7 C 4.619465 5.584466 4.758638 3.646546 2.714533 8 H 4.476906 5.325857 4.740754 3.528532 2.837535 9 H 5.122901 6.063217 5.381614 3.985103 3.046497 10 C 4.668432 5.711243 4.499620 3.979069 2.986825 11 H 5.215211 6.291498 4.957682 4.548233 3.494159 12 C 4.611584 5.589109 4.213265 4.294847 3.519338 13 H 5.589281 6.558009 5.072269 5.351625 4.558323 14 C 3.829948 4.682525 3.417650 3.779694 3.308416 15 H 2.936910 3.748546 2.752945 2.850173 2.572937 16 H 4.327136 5.038782 3.775838 4.544017 4.230757 6 7 8 9 10 6 H 0.000000 7 C 3.987938 0.000000 8 H 3.733240 1.081591 0.000000 9 H 4.131577 1.080051 1.805636 0.000000 10 C 4.614095 1.333544 2.130102 2.127260 0.000000 11 H 5.216149 2.120888 3.101915 2.497425 1.093853 12 C 5.086914 2.478736 2.773014 3.473847 1.470886 13 H 6.169732 3.304113 3.677831 4.215303 2.164399 14 C 4.604165 3.086160 2.980485 4.137064 2.478999 15 H 3.618950 2.982591 2.676654 3.955319 2.775315 16 H 5.389260 4.136172 3.951627 5.199061 3.473983 11 12 13 14 15 11 H 0.000000 12 C 2.165091 0.000000 13 H 2.483925 1.093776 0.000000 14 C 3.305383 1.333234 2.120631 0.000000 15 H 3.681188 2.131303 3.102951 1.082418 0.000000 16 H 4.217100 2.126922 2.497082 1.080098 1.805666 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 -2.846788 0.430180 -0.234950 2 1 0 -3.833556 0.673837 0.134444 3 1 0 -2.405437 1.225450 -0.821052 4 6 0 -2.239523 -0.725951 0.002687 5 1 0 -1.250676 -0.969020 -0.368588 6 1 0 -2.679576 -1.523009 0.586101 7 6 0 1.303026 -1.503569 0.380779 8 1 0 0.959832 -1.283305 1.382548 9 1 0 1.296208 -2.558484 0.149223 10 6 0 1.707057 -0.568262 -0.479628 11 1 0 2.058186 -0.828137 -1.482468 12 6 0 1.743335 0.870897 -0.177947 13 1 0 2.654882 1.377360 -0.507982 14 6 0 0.759748 1.533986 0.430642 15 1 0 -0.159072 1.067886 0.762528 16 1 0 0.798074 2.593739 0.635744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3841348 1.6065276 1.2597741 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 130.6231470412 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 0.000010 0.000407 Ang= 0.05 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) = 0.705886084805E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0034 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 0.000050260 -0.000042781 -0.000001368 2 1 -0.000001120 0.000002709 -0.000001951 3 1 -0.000000868 -0.000001571 0.000006671 4 6 -0.000033811 -0.000014919 -0.000016369 5 1 0.000009550 0.000056726 -0.000009975 6 1 -0.000033525 0.000005616 0.000022610 7 6 0.000005086 0.000033559 0.000010510 8 1 0.000049528 -0.000016164 -0.000061510 9 1 -0.000017448 -0.000007083 0.000011482 10 6 -0.000019424 0.000033222 0.000062987 11 1 -0.000002316 -0.000001106 -0.000004159 12 6 0.000062619 -0.000037150 -0.000040122 13 1 0.000004379 0.000000548 -0.000007179 14 6 0.000013256 0.000020758 0.000037492 15 1 -0.000109522 -0.000028499 0.000007489 16 1 0.000023357 -0.000003863 -0.000016608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109522 RMS 0.000031471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072427 RMS 0.000016423 Search for a local minimum. Step number 81 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 69 70 71 72 73 74 75 76 77 78 79 80 81 DE= -4.29D-07 DEPred=-1.11D-07 R= 3.87D+00 Trust test= 3.87D+00 RLast= 3.62D-02 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 -1 1 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 ITU= -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 ITU= -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00003 0.00013 0.00025 0.00044 0.00087 Eigenvalues --- 0.00186 0.00502 0.01106 0.01188 0.01395 Eigenvalues --- 0.01619 0.01785 0.01864 0.01966 0.02369 Eigenvalues --- 0.02691 0.03107 0.03629 0.03760 0.04063 Eigenvalues --- 0.04791 0.05485 0.06315 0.07670 0.08105 Eigenvalues --- 0.10597 0.10760 0.11617 0.20145 0.24085 Eigenvalues --- 0.25331 0.26355 0.27033 0.27226 0.27345 Eigenvalues --- 0.27649 0.27736 0.28203 0.42332 0.71940 Eigenvalues --- 0.81090 0.90040 Eigenvalue 1 is 2.79D-05 Eigenvector: R10 D28 D27 D20 R9 1 -0.41897 0.26265 0.24068 0.23886 -0.23363 D26 D24 D25 D29 D23 1 0.23002 0.21453 0.20805 -0.19894 0.19257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 79 78 77 RFO step: Lambda=-6.56681178D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.26122 -2.59371 -0.88280 2.15756 -0.94228 Iteration 1 RMS(Cart)= 0.00919959 RMS(Int)= 0.00008216 Iteration 2 RMS(Cart)= 0.00007412 RMS(Int)= 0.00005245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04364 0.00000 0.00002 -0.00001 0.00001 2.04366 R2 2.04472 -0.00001 0.00000 0.00001 0.00001 2.04472 R3 2.50834 -0.00005 -0.00004 0.00005 0.00000 2.50834 R4 7.23755 0.00002 -0.00738 -0.00261 -0.01001 7.22754 R5 5.54996 -0.00004 -0.00248 0.00081 -0.00162 5.54834 R6 2.04819 -0.00001 0.00000 0.00002 0.00002 2.04821 R7 2.04346 0.00001 0.00010 -0.00005 0.00006 2.04352 R8 6.89097 0.00001 0.00626 0.00477 0.01100 6.90197 R9 6.66796 0.00000 0.02409 0.01065 0.03479 6.70275 R10 7.05480 0.00002 0.04793 0.01443 0.06232 7.11712 R11 2.04391 -0.00006 -0.00008 -0.00008 -0.00016 2.04375 R12 2.04100 0.00001 0.00001 -0.00001 0.00000 2.04100 R13 2.52003 -0.00003 0.00003 -0.00004 -0.00001 2.52003 R14 2.06708 0.00000 0.00003 -0.00001 0.00002 2.06711 R15 2.77957 -0.00005 -0.00004 -0.00006 -0.00010 2.77947 R16 2.06694 0.00001 -0.00002 -0.00001 -0.00003 2.06691 R17 2.51945 0.00004 -0.00004 -0.00005 -0.00007 2.51937 R18 2.04547 0.00007 0.00025 0.00000 0.00028 2.04575 R19 2.04109 0.00000 -0.00001 0.00000 -0.00001 2.04108 A1 1.97318 0.00000 0.00007 -0.00013 0.00011 1.97329 A2 2.15620 0.00000 -0.00008 0.00016 -0.00008 2.15612 A3 2.39636 0.00000 0.00561 0.00233 0.00790 2.40425 A4 2.30514 -0.00001 0.00534 0.00215 0.00748 2.31262 A5 2.15381 0.00000 0.00001 -0.00003 -0.00003 2.15378 A6 1.04513 0.00000 -0.01353 -0.00213 -0.01565 1.02948 A7 1.21439 0.00001 -0.01307 -0.00148 -0.01456 1.19984 A8 1.35830 0.00000 0.00751 0.00023 0.00765 1.36596 A9 1.27619 0.00000 0.00802 -0.00018 0.00777 1.28396 A10 2.15484 -0.00001 -0.00006 0.00016 -0.00009 2.15475 A11 2.15606 0.00000 -0.00018 0.00002 -0.00012 2.15595 A12 2.27674 0.00000 -0.00772 -0.00040 -0.00806 2.26868 A13 2.24261 0.00000 -0.01002 -0.00086 -0.01082 2.23179 A14 1.97228 0.00002 0.00024 -0.00019 0.00021 1.97249 A15 0.45416 0.00001 -0.00570 -0.00200 -0.00781 0.44635 A16 0.75438 0.00000 -0.00624 -0.00230 -0.00855 0.74584 A17 1.75404 0.00000 0.00920 0.00115 0.01032 1.76435 A18 1.75170 -0.00002 -0.00366 0.00018 -0.00348 1.74823 A19 1.64875 0.00001 -0.00447 -0.00287 -0.00739 1.64135 A20 1.97738 0.00000 -0.00022 0.00007 -0.00013 1.97725 A21 2.15423 0.00000 0.00013 -0.00013 -0.00001 2.15422 A22 2.15152 0.00001 0.00008 0.00006 0.00014 2.15166 A23 1.66962 0.00001 -0.01217 -0.00377 -0.01592 1.65369 A24 2.12016 -0.00001 -0.00001 0.00007 0.00010 2.12026 A25 2.16685 0.00002 0.00013 -0.00008 -0.00003 2.16682 A26 1.99607 -0.00001 -0.00011 0.00000 -0.00007 1.99601 A27 1.99514 0.00001 0.00022 0.00005 0.00029 1.99543 A28 2.16766 -0.00003 -0.00043 -0.00009 -0.00056 2.16711 A29 2.12031 0.00002 0.00021 0.00004 0.00027 2.12058 A30 2.06240 0.00001 -0.00335 -0.00073 -0.00406 2.05834 A31 1.92750 0.00001 0.00150 -0.00073 0.00072 1.92823 A32 2.15560 0.00001 0.00009 -0.00012 -0.00001 2.15559 A33 2.15135 -0.00002 -0.00028 0.00006 -0.00024 2.15111 A34 1.97621 0.00001 0.00018 0.00006 0.00025 1.97645 D1 3.14105 0.00000 -0.00010 0.00000 -0.00008 3.14096 D2 -0.00013 0.00000 -0.00053 -0.00009 -0.00062 -0.00075 D3 -2.59116 0.00000 -0.00697 -0.00249 -0.00945 -2.60061 D4 -2.20289 -0.00001 -0.01069 -0.00311 -0.01378 -2.21667 D5 0.00223 0.00000 0.00009 0.00010 0.00022 0.00245 D6 -3.13895 0.00000 -0.00035 0.00000 -0.00032 -3.13927 D7 0.55321 0.00000 -0.00679 -0.00240 -0.00915 0.54406 D8 0.94149 -0.00001 -0.01050 -0.00301 -0.01348 0.92800 D9 -0.70955 0.00000 0.01275 0.00323 0.01596 -0.69358 D10 2.43246 -0.00001 0.01232 0.00314 0.01543 2.44789 D11 -0.15856 0.00000 0.00588 0.00074 0.00659 -0.15197 D12 0.22971 -0.00001 0.00216 0.00012 0.00227 0.23197 D13 -0.87813 -0.00001 0.01124 0.00252 0.01375 -0.86438 D14 2.26388 -0.00001 0.01081 0.00242 0.01321 2.27709 D15 -0.32715 -0.00001 0.00437 0.00002 0.00438 -0.32277 D16 0.06112 -0.00002 0.00065 -0.00059 0.00005 0.06117 D17 3.03149 0.00001 0.00995 0.00307 0.01312 3.04461 D18 -0.63873 -0.00001 0.00632 0.00074 0.00719 -0.63154 D19 -1.64197 0.00001 -0.00720 -0.00065 -0.00797 -1.64994 D20 0.97099 -0.00001 -0.01083 -0.00298 -0.01389 0.95709 D21 0.81756 0.00000 -0.00166 0.00128 -0.00048 0.81708 D22 -2.85266 -0.00001 -0.00529 -0.00105 -0.00641 -2.85907 D23 -2.75288 0.00000 -0.00894 -0.00158 -0.01054 -2.76342 D24 -0.57104 0.00001 -0.01092 -0.00227 -0.01317 -0.58421 D25 -1.27683 -0.00002 0.00086 -0.00241 -0.00151 -1.27834 D26 0.90500 -0.00002 -0.00113 -0.00310 -0.00414 0.90087 D27 0.84824 0.00000 -0.01321 -0.00342 -0.01667 0.83156 D28 3.03007 0.00001 -0.01519 -0.00411 -0.01930 3.01077 D29 1.07596 0.00000 0.00874 0.00239 0.01116 1.08712 D30 -1.40192 0.00002 -0.00019 -0.00161 -0.00183 -1.40374 D31 1.75044 0.00002 -0.00012 -0.00168 -0.00183 1.74862 D32 -1.84079 0.00001 0.00747 0.00178 0.00926 -1.83154 D33 1.31702 0.00001 0.00731 0.00179 0.00910 1.32612 D34 3.13016 0.00000 -0.00022 0.00008 -0.00014 3.13002 D35 0.00479 0.00000 -0.00038 0.00009 -0.00030 0.00449 D36 0.00040 0.00000 -0.00014 0.00001 -0.00014 0.00026 D37 -3.12497 0.00000 -0.00030 0.00002 -0.00030 -3.12527 D38 2.37043 0.00000 -0.00236 -0.00076 -0.00313 2.36730 D39 -0.78387 0.00000 -0.00255 -0.00071 -0.00326 -0.78713 D40 -0.75597 0.00000 -0.00251 -0.00075 -0.00328 -0.75925 D41 2.37291 0.00000 -0.00270 -0.00071 -0.00341 2.36950 D42 -0.58929 0.00000 -0.00345 -0.00298 -0.00643 -0.59572 D43 0.00371 0.00000 -0.00014 -0.00019 -0.00037 0.00333 D44 -3.13020 0.00000 0.00028 -0.00003 0.00023 -3.12997 D45 2.53872 0.00000 -0.00365 -0.00293 -0.00657 2.53215 D46 3.13172 0.00000 -0.00034 -0.00014 -0.00051 3.13121 D47 -0.00218 0.00000 0.00008 0.00002 0.00009 -0.00209 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.039650 0.001800 NO RMS Displacement 0.009208 0.001200 NO Predicted change in Energy=-3.850845D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736845 0.690897 -0.455320 2 1 0 -3.721575 1.043128 -0.180023 3 1 0 -2.167712 1.419777 -1.017092 4 6 0 -2.273858 -0.512527 -0.140217 5 1 0 -1.286869 -0.864456 -0.417285 6 1 0 -2.841640 -1.243253 0.419298 7 6 0 1.143432 -1.608978 0.537799 8 1 0 0.763509 -1.314498 1.506608 9 1 0 1.046008 -2.667124 0.344550 10 6 0 1.689879 -0.754285 -0.327779 11 1 0 2.074007 -1.088902 -1.295776 12 6 0 1.850003 0.686050 -0.076503 13 1 0 2.826657 1.087396 -0.361781 14 6 0 0.899957 1.466238 0.439372 15 1 0 -0.080252 1.105569 0.724078 16 1 0 1.030105 2.525096 0.608136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081457 0.000000 3 H 1.082020 1.804727 0.000000 4 C 1.327357 2.125449 2.124612 0.000000 5 H 2.126734 3.102090 2.520589 1.083867 0.000000 6 H 2.125293 2.522104 3.099858 1.081385 1.805733 7 C 4.618686 5.587238 4.749181 3.652366 2.715302 8 H 4.485894 5.340328 4.736811 3.546940 2.847447 9 H 5.121139 6.063909 5.374460 3.987329 3.045048 10 C 4.658402 5.704066 4.481373 3.975529 2.980130 11 H 5.197917 6.275287 4.935921 4.535576 3.481035 12 C 4.602467 5.583969 4.191074 4.294983 3.515703 13 H 5.578398 6.550904 5.048132 5.350149 4.553450 14 C 3.824651 4.682012 3.396180 3.784776 3.308807 15 H 2.936055 3.752404 2.736401 2.859571 2.576748 16 H 4.322631 5.039434 3.753549 4.550094 4.231893 6 7 8 9 10 6 H 0.000000 7 C 4.003573 0.000000 8 H 3.766220 1.081504 0.000000 9 H 4.140869 1.080051 1.805486 0.000000 10 C 4.618644 1.333540 2.130018 2.127334 0.000000 11 H 5.208539 2.120954 3.101879 2.497646 1.093865 12 C 5.097013 2.478662 2.772887 3.473827 1.470832 13 H 6.178317 3.303471 3.676487 4.214978 2.164535 14 C 4.619663 3.086409 2.981628 4.137028 2.478552 15 H 3.638010 2.983432 2.679740 3.955466 2.774675 16 H 5.406156 4.136224 3.952316 5.198930 3.473554 11 12 13 14 15 11 H 0.000000 12 C 2.165008 0.000000 13 H 2.484975 1.093762 0.000000 14 C 3.304220 1.333195 2.120741 0.000000 15 H 3.679176 2.131387 3.103150 1.082566 0.000000 16 H 4.216110 2.126746 2.497062 1.080092 1.805933 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 -2.841146 0.433366 -0.231365 2 1 0 -3.831685 0.676488 0.128179 3 1 0 -2.388840 1.234051 -0.801532 4 6 0 -2.241934 -0.728366 -0.000710 5 1 0 -1.249316 -0.970902 -0.362168 6 1 0 -2.692891 -1.530674 0.567034 7 6 0 1.306428 -1.503256 0.384581 8 1 0 0.973962 -1.281525 1.389545 9 1 0 1.297141 -2.558543 0.154814 10 6 0 1.701208 -0.569217 -0.481473 11 1 0 2.041775 -0.830474 -1.487604 12 6 0 1.740267 0.870362 -0.182418 13 1 0 2.649424 1.376194 -0.519884 14 6 0 0.761036 1.534210 0.432253 15 1 0 -0.155612 1.068496 0.771100 16 1 0 0.800888 2.594295 0.635306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765275 1.6091304 1.2612068 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 130.6334118342 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 -0.000293 0.000203 Ang= -0.04 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) = 0.705878867624E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 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 0.000031512 -0.000051424 -0.000021347 2 1 0.000008412 0.000012319 0.000001788 3 1 -0.000006665 0.000001900 0.000002702 4 6 -0.000019277 -0.000004676 0.000026624 5 1 0.000003636 0.000049404 -0.000005900 6 1 -0.000020531 0.000003289 -0.000002545 7 6 0.000019014 0.000027754 -0.000021298 8 1 0.000024651 0.000001325 -0.000024750 9 1 -0.000006958 -0.000006763 0.000002150 10 6 0.000004121 -0.000042500 0.000027341 11 1 -0.000003614 -0.000008213 -0.000001491 12 6 0.000051388 -0.000045410 -0.000027458 13 1 0.000003422 -0.000007577 -0.000000022 14 6 -0.000068521 0.000072838 0.000027229 15 1 -0.000022273 -0.000004295 0.000010827 16 1 0.000001682 0.000002029 0.000006147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072838 RMS 0.000025376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095941 RMS 0.000013421 Search for a local minimum. Step number 82 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 69 70 71 72 73 74 75 76 77 78 79 80 81 82 DE= -7.22D-07 DEPred=-3.85D-07 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.01D-01 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 -1 1 -1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 ITU= 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00003 0.00010 0.00025 0.00037 0.00090 Eigenvalues --- 0.00197 0.00495 0.01092 0.01184 0.01391 Eigenvalues --- 0.01616 0.01768 0.01860 0.01945 0.02356 Eigenvalues --- 0.02744 0.03115 0.03466 0.03731 0.03913 Eigenvalues --- 0.04768 0.05537 0.06354 0.07710 0.08165 Eigenvalues --- 0.10589 0.10758 0.11896 0.19431 0.23039 Eigenvalues --- 0.25365 0.26331 0.27043 0.27246 0.27359 Eigenvalues --- 0.27665 0.27777 0.28174 0.42282 0.71882 Eigenvalues --- 0.80544 0.92992 Eigenvalue 1 is 2.58D-05 Eigenvector: R10 R9 D28 D27 D20 1 -0.47866 -0.28423 0.24851 0.22379 0.22127 D26 D24 D25 D10 D9 1 0.20513 0.19119 0.18041 -0.18007 -0.17994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 79 78 RFO step: Lambda=-2.61870168D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.03995 -1.22411 -0.84333 2.72561 -1.69812 Iteration 1 RMS(Cart)= 0.00942782 RMS(Int)= 0.00006976 Iteration 2 RMS(Cart)= 0.00006699 RMS(Int)= 0.00004048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R2 2.04472 0.00000 0.00001 -0.00002 -0.00001 2.04472 R3 2.50834 -0.00003 0.00001 -0.00002 -0.00001 2.50833 R4 7.22754 -0.00001 -0.00988 -0.00237 -0.01230 7.21524 R5 5.54834 -0.00001 0.00021 -0.00026 0.00002 5.54836 R6 2.04821 -0.00001 0.00002 0.00001 0.00003 2.04824 R7 2.04352 0.00000 0.00002 0.00002 0.00004 2.04356 R8 6.90197 0.00001 0.00969 0.00397 0.01363 6.91560 R9 6.70275 0.00000 0.03110 0.00849 0.03959 6.74234 R10 7.11712 0.00001 0.05216 0.01048 0.06264 7.17977 R11 2.04375 -0.00002 -0.00012 0.00003 -0.00008 2.04366 R12 2.04100 0.00001 0.00000 0.00002 0.00002 2.04102 R13 2.52003 -0.00005 -0.00003 0.00003 0.00000 2.52003 R14 2.06711 0.00000 0.00001 0.00000 0.00001 2.06712 R15 2.77947 0.00001 -0.00004 0.00006 0.00001 2.77948 R16 2.06691 0.00000 -0.00001 0.00000 -0.00001 2.06690 R17 2.51937 0.00010 -0.00003 -0.00001 -0.00004 2.51933 R18 2.04575 0.00001 0.00016 -0.00005 0.00015 2.04590 R19 2.04108 0.00000 0.00000 0.00000 0.00000 2.04107 A1 1.97329 -0.00001 -0.00011 -0.00032 -0.00025 1.97304 A2 2.15612 0.00001 0.00001 0.00026 0.00018 2.15630 A3 2.40425 -0.00001 0.00827 0.00012 0.00829 2.41255 A4 2.31262 -0.00001 0.00735 0.00014 0.00746 2.32008 A5 2.15378 0.00000 0.00010 0.00005 0.00007 2.15385 A6 1.02948 0.00000 -0.01271 -0.00043 -0.01305 1.01643 A7 1.19984 0.00000 -0.01128 0.00010 -0.01115 1.18869 A8 1.36596 0.00000 0.00504 0.00014 0.00515 1.37110 A9 1.28396 0.00000 0.00494 -0.00030 0.00463 1.28859 A10 2.15475 0.00000 -0.00021 0.00026 0.00007 2.15482 A11 2.15595 -0.00001 0.00015 -0.00039 -0.00025 2.15570 A12 2.26868 0.00001 -0.00506 -0.00034 -0.00542 2.26326 A13 2.23179 0.00001 -0.00795 0.00021 -0.00775 2.22404 A14 1.97249 0.00001 0.00006 0.00013 0.00018 1.97267 A15 0.44635 0.00000 -0.00669 -0.00134 -0.00793 0.43842 A16 0.74584 -0.00001 -0.00735 -0.00152 -0.00887 0.73697 A17 1.76435 0.00000 0.00704 0.00128 0.00830 1.77266 A18 1.74823 0.00000 -0.00180 0.00026 -0.00156 1.74667 A19 1.64135 0.00001 -0.00784 -0.00221 -0.01008 1.63128 A20 1.97725 0.00000 -0.00004 -0.00013 -0.00016 1.97709 A21 2.15422 0.00000 0.00004 0.00005 0.00013 2.15434 A22 2.15166 0.00000 0.00000 0.00008 0.00004 2.15170 A23 1.65369 0.00001 -0.01462 -0.00206 -0.01664 1.63705 A24 2.12026 -0.00001 0.00008 -0.00009 0.00002 2.12028 A25 2.16682 0.00000 -0.00005 0.00016 0.00006 2.16687 A26 1.99601 0.00001 -0.00003 -0.00007 -0.00008 1.99593 A27 1.99543 -0.00001 0.00015 -0.00010 0.00008 1.99551 A28 2.16711 0.00000 -0.00026 0.00006 -0.00026 2.16685 A29 2.12058 0.00001 0.00011 0.00004 0.00018 2.12075 A30 2.05834 -0.00001 -0.00373 -0.00057 -0.00432 2.05402 A31 1.92823 0.00001 -0.00025 -0.00016 -0.00044 1.92778 A32 2.15559 0.00000 0.00006 -0.00005 0.00002 2.15561 A33 2.15111 0.00001 -0.00011 0.00000 -0.00013 2.15099 A34 1.97645 0.00000 0.00004 0.00005 0.00011 1.97656 D1 3.14096 0.00000 0.00002 -0.00008 -0.00004 3.14093 D2 -0.00075 0.00000 -0.00039 0.00018 -0.00021 -0.00096 D3 -2.60061 0.00000 -0.00809 -0.00166 -0.00977 -2.61038 D4 -2.21667 -0.00001 -0.01141 -0.00187 -0.01329 -2.22996 D5 0.00245 0.00000 0.00025 -0.00029 0.00000 0.00245 D6 -3.13927 0.00000 -0.00016 -0.00003 -0.00017 -3.13944 D7 0.54406 0.00000 -0.00786 -0.00187 -0.00973 0.53433 D8 0.92800 -0.00001 -0.01118 -0.00208 -0.01326 0.91475 D9 -0.69358 -0.00001 0.01458 0.00030 0.01488 -0.67870 D10 2.44789 0.00000 0.01417 0.00056 0.01471 2.46260 D11 -0.15197 -0.00001 0.00647 -0.00128 0.00516 -0.14681 D12 0.23197 -0.00001 0.00314 -0.00148 0.00163 0.23360 D13 -0.86438 -0.00001 0.01197 -0.00005 0.01194 -0.85245 D14 2.27709 -0.00001 0.01156 0.00020 0.01176 2.28885 D15 -0.32277 -0.00002 0.00386 -0.00163 0.00221 -0.32056 D16 0.06117 -0.00002 0.00054 -0.00184 -0.00132 0.05985 D17 3.04461 0.00000 0.01074 0.00277 0.01357 3.05818 D18 -0.63154 0.00000 0.00394 0.00158 0.00563 -0.62591 D19 -1.64994 0.00000 -0.00785 0.00173 -0.00624 -1.65618 D20 0.95709 0.00000 -0.01464 0.00054 -0.01418 0.94291 D21 0.81708 -0.00001 -0.00023 0.00212 0.00183 0.81891 D22 -2.85907 0.00000 -0.00702 0.00093 -0.00611 -2.86518 D23 -2.76342 0.00000 -0.01054 0.00168 -0.00886 -2.77228 D24 -0.58421 0.00000 -0.01306 0.00123 -0.01179 -0.59600 D25 -1.27834 -0.00002 -0.00652 0.00170 -0.00484 -1.28318 D26 0.90087 -0.00002 -0.00904 0.00124 -0.00777 0.89309 D27 0.83156 0.00000 -0.01616 0.00044 -0.01573 0.81583 D28 3.01077 0.00000 -0.01868 -0.00001 -0.01866 2.99211 D29 1.08712 0.00001 0.01150 -0.00127 0.01028 1.09740 D30 -1.40374 0.00001 -0.00273 -0.00180 -0.00456 -1.40830 D31 1.74862 0.00001 -0.00276 -0.00172 -0.00451 1.74411 D32 -1.83154 0.00000 0.00763 0.00119 0.00881 -1.82273 D33 1.32612 0.00000 0.00759 0.00113 0.00870 1.33482 D34 3.13002 0.00000 -0.00004 -0.00011 -0.00015 3.12987 D35 0.00449 0.00000 -0.00008 -0.00017 -0.00026 0.00423 D36 0.00026 0.00000 -0.00007 -0.00002 -0.00009 0.00016 D37 -3.12527 0.00000 -0.00011 -0.00008 -0.00021 -3.12548 D38 2.36730 0.00000 -0.00170 -0.00153 -0.00323 2.36407 D39 -0.78713 0.00000 -0.00177 -0.00151 -0.00328 -0.79041 D40 -0.75925 0.00000 -0.00173 -0.00159 -0.00334 -0.76259 D41 2.36950 0.00000 -0.00181 -0.00157 -0.00339 2.36612 D42 -0.59572 0.00000 -0.00785 -0.00148 -0.00931 -0.60504 D43 0.00333 0.00000 -0.00017 0.00013 -0.00009 0.00325 D44 -3.12997 0.00000 0.00012 -0.00004 0.00007 -3.12990 D45 2.53215 0.00001 -0.00794 -0.00145 -0.00937 2.52279 D46 3.13121 0.00000 -0.00025 0.00015 -0.00014 3.13107 D47 -0.00209 0.00000 0.00003 -0.00002 0.00002 -0.00207 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.037889 0.001800 NO RMS Displacement 0.009440 0.001200 NO Predicted change in Energy=-2.700989D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.731884 0.692926 -0.455103 2 1 0 -3.720206 1.043567 -0.190863 3 1 0 -2.154108 1.426721 -1.001437 4 6 0 -2.274504 -0.513929 -0.144997 5 1 0 -1.283875 -0.864168 -0.411058 6 1 0 -2.851119 -1.249288 0.399248 7 6 0 1.148675 -1.609228 0.543974 8 1 0 0.779587 -1.314410 1.516812 9 1 0 1.050458 -2.667718 0.352978 10 6 0 1.683916 -0.754688 -0.328731 11 1 0 2.057382 -1.089778 -1.300735 12 6 0 1.844767 0.686178 -0.080965 13 1 0 2.818625 1.088064 -0.374884 14 6 0 0.898077 1.466002 0.441528 15 1 0 -0.079460 1.104625 0.734700 16 1 0 1.028474 2.525252 0.607598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081458 0.000000 3 H 1.082017 1.804577 0.000000 4 C 1.327351 2.125547 2.124643 0.000000 5 H 2.126784 3.102200 2.520720 1.083882 0.000000 6 H 2.125165 2.522048 3.099801 1.081407 1.805870 7 C 4.621342 5.593148 4.744856 3.659579 2.717444 8 H 4.499808 5.359509 4.739403 3.567892 2.859594 9 H 5.123771 6.068659 5.372905 3.992763 3.047237 10 C 4.648746 5.697127 4.465592 3.969989 2.970951 11 H 5.179787 6.258074 4.915180 4.520240 3.465029 12 C 4.591923 5.577520 4.169734 4.291008 3.507269 13 H 5.565134 6.541571 5.023478 5.344080 4.543460 14 C 3.818142 4.680481 3.376318 3.785420 3.304166 15 H 2.936065 3.757050 2.724350 2.865624 2.576728 16 H 4.315906 5.038144 3.731568 4.551119 4.227623 6 7 8 9 10 6 H 0.000000 7 C 4.018564 0.000000 8 H 3.799370 1.081460 0.000000 9 H 4.151673 1.080059 1.805360 0.000000 10 C 4.619645 1.333542 2.130053 2.127364 0.000000 11 H 5.196996 2.120973 3.101901 2.497710 1.093871 12 C 5.101762 2.478705 2.773058 3.473881 1.470835 13 H 6.181302 3.302789 3.675333 4.214510 2.164586 14 C 4.629369 3.087124 2.983449 4.137476 2.478368 15 H 3.651784 2.984910 2.683541 3.956387 2.774423 16 H 5.416808 4.136717 3.953684 5.199255 3.473374 11 12 13 14 15 11 H 0.000000 12 C 2.164963 0.000000 13 H 2.485898 1.093755 0.000000 14 C 3.303253 1.333172 2.120818 0.000000 15 H 3.677566 2.131445 3.103280 1.082646 0.000000 16 H 4.215309 2.126652 2.497082 1.080090 1.806061 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 -2.836691 0.433144 -0.228079 2 1 0 -3.831370 0.673429 0.121820 3 1 0 -2.376517 1.239918 -0.783161 4 6 0 -2.241657 -0.731930 -0.003587 5 1 0 -1.244867 -0.971521 -0.355450 6 1 0 -2.700688 -1.540069 0.549262 7 6 0 1.314463 -1.502072 0.388087 8 1 0 0.993814 -1.280128 1.396790 9 1 0 1.305454 -2.557703 0.159856 10 6 0 1.695748 -0.568027 -0.483989 11 1 0 2.024725 -0.829606 -1.493892 12 6 0 1.734023 0.872099 -0.187464 13 1 0 2.638825 1.379676 -0.533871 14 6 0 0.758600 1.534233 0.435012 15 1 0 -0.153854 1.066593 0.782666 16 1 0 0.797564 2.594722 0.636104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3692711 1.6121089 1.2631514 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 130.6488579843 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000199 -0.000398 -0.000553 Ang= -0.08 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) = 0.705874372491E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 1.0034 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 0.000031193 -0.000025858 -0.000038729 2 1 0.000009308 -0.000005637 0.000012251 3 1 0.000006083 -0.000002281 -0.000007315 4 6 -0.000037557 -0.000002400 0.000049967 5 1 -0.000003770 0.000053592 -0.000001336 6 1 -0.000004473 -0.000007336 -0.000012356 7 6 0.000031713 0.000035391 -0.000043241 8 1 0.000011310 0.000020985 -0.000015949 9 1 -0.000000608 -0.000005443 -0.000003876 10 6 0.000001673 -0.000076912 0.000023101 11 1 -0.000002683 -0.000009721 -0.000002741 12 6 0.000040354 -0.000067063 -0.000014810 13 1 0.000002217 -0.000009401 0.000001650 14 6 -0.000104296 0.000088285 0.000031237 15 1 0.000029301 0.000007848 0.000007946 16 1 -0.000009764 0.000005951 0.000014200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104296 RMS 0.000032111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110701 RMS 0.000017327 Search for a local minimum. Step number 83 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 DE= -4.50D-07 DEPred=-2.70D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.01D-01 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 -1 1 -1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 ITU= -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00002 0.00010 0.00024 0.00032 0.00091 Eigenvalues --- 0.00171 0.00494 0.01080 0.01197 0.01396 Eigenvalues --- 0.01615 0.01757 0.01865 0.01939 0.02357 Eigenvalues --- 0.02772 0.03181 0.03432 0.03743 0.03835 Eigenvalues --- 0.04803 0.05636 0.06359 0.07781 0.08247 Eigenvalues --- 0.10597 0.10766 0.11914 0.21178 0.22865 Eigenvalues --- 0.25373 0.26332 0.27041 0.27256 0.27382 Eigenvalues --- 0.27680 0.28145 0.28163 0.42451 0.71588 Eigenvalues --- 0.80505 0.91214 Eigenvalue 1 is 1.81D-05 Eigenvector: R10 R9 D28 D27 D20 1 -0.49937 -0.30428 0.23960 0.21580 0.21079 D26 D10 D9 D25 D24 1 0.19850 -0.17910 -0.17885 0.17470 0.17307 Eigenvalue 2 is 9.57D-05 Eigenvector: R10 D25 D26 R4 R5 1 0.40548 0.38163 0.37762 -0.27934 -0.25960 D17 D18 R9 D19 D20 1 0.19072 0.18394 0.18012 0.15399 0.14722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 79 RFO step: Lambda=-4.09581099D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.77079 -0.35314 -1.61189 1.23827 -0.04403 Iteration 1 RMS(Cart)= 0.00898282 RMS(Int)= 0.00008996 Iteration 2 RMS(Cart)= 0.00006102 RMS(Int)= 0.00006471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04366 -0.00001 -0.00001 0.00000 -0.00001 2.04365 R2 2.04472 0.00001 -0.00001 0.00002 0.00001 2.04473 R3 2.50833 -0.00003 -0.00001 0.00003 0.00001 2.50834 R4 7.21524 -0.00002 -0.00305 -0.00232 -0.00541 7.20983 R5 5.54836 0.00001 0.00868 -0.00247 0.00627 5.55463 R6 2.04824 -0.00002 0.00004 -0.00001 0.00004 2.04828 R7 2.04356 0.00000 0.00001 -0.00001 0.00000 2.04356 R8 6.91560 0.00002 0.01320 0.00190 0.01507 6.93067 R9 6.74234 0.00000 0.03582 0.00352 0.03932 6.78165 R10 7.17977 0.00001 0.05102 0.00614 0.05718 7.23695 R11 2.04366 0.00000 -0.00008 -0.00005 -0.00005 2.04361 R12 2.04102 0.00001 0.00001 0.00000 0.00001 2.04102 R13 2.52003 -0.00008 -0.00001 -0.00007 -0.00007 2.51996 R14 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R15 2.77948 0.00002 0.00000 0.00003 0.00001 2.77949 R16 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R17 2.51933 0.00011 0.00000 0.00003 0.00002 2.51935 R18 2.04590 -0.00003 0.00006 -0.00012 -0.00003 2.04587 R19 2.04107 0.00001 0.00000 0.00000 0.00001 2.04108 A1 1.97304 0.00000 -0.00021 0.00015 0.00023 1.97326 A2 2.15630 0.00000 0.00012 -0.00012 -0.00016 2.15614 A3 2.41255 -0.00001 0.01169 -0.00004 0.01162 2.42416 A4 2.32008 -0.00001 0.01043 0.00027 0.01070 2.33078 A5 2.15385 0.00000 0.00009 -0.00003 -0.00006 2.15378 A6 1.01643 0.00000 -0.00977 -0.00120 -0.01082 1.00561 A7 1.18869 0.00000 -0.00839 -0.00112 -0.00947 1.17922 A8 1.37110 0.00000 0.00037 0.00097 0.00133 1.37243 A9 1.28859 0.00001 0.00006 0.00079 0.00086 1.28945 A10 2.15482 -0.00001 -0.00006 -0.00016 -0.00016 2.15466 A11 2.15570 0.00000 -0.00019 0.00028 0.00007 2.15576 A12 2.26326 0.00000 -0.00015 -0.00124 -0.00145 2.26180 A13 2.22404 0.00000 -0.00297 -0.00056 -0.00357 2.22047 A14 1.97267 0.00000 0.00025 -0.00013 0.00010 1.97276 A15 0.43842 -0.00001 -0.00756 -0.00179 -0.00940 0.42902 A16 0.73697 -0.00001 -0.00864 -0.00185 -0.01060 0.72636 A17 1.77266 0.00000 0.00372 0.00155 0.00524 1.77790 A18 1.74667 0.00000 -0.00053 -0.00014 -0.00068 1.74599 A19 1.63128 0.00001 -0.00960 -0.00065 -0.01027 1.62101 A20 1.97709 0.00001 -0.00009 0.00013 0.00003 1.97712 A21 2.15434 -0.00001 -0.00002 -0.00015 -0.00011 2.15424 A22 2.15170 -0.00001 0.00011 0.00002 0.00008 2.15178 A23 1.63705 0.00001 -0.01542 -0.00065 -0.01603 1.62103 A24 2.12028 0.00000 0.00007 0.00007 0.00014 2.12042 A25 2.16687 -0.00002 -0.00009 -0.00006 -0.00015 2.16672 A26 1.99593 0.00002 0.00002 -0.00001 0.00001 1.99594 A27 1.99551 -0.00002 0.00001 -0.00009 -0.00006 1.99545 A28 2.16685 0.00002 -0.00010 0.00012 -0.00003 2.16682 A29 2.12075 0.00000 0.00009 -0.00003 0.00009 2.12084 A30 2.05402 -0.00002 -0.00356 -0.00017 -0.00375 2.05027 A31 1.92778 0.00001 -0.00103 0.00028 -0.00079 1.92699 A32 2.15561 -0.00002 -0.00005 0.00000 -0.00004 2.15557 A33 2.15099 0.00002 -0.00004 0.00009 0.00003 2.15101 A34 1.97656 0.00000 0.00009 -0.00010 0.00002 1.97658 D1 3.14093 0.00000 -0.00005 0.00009 0.00004 3.14097 D2 -0.00096 0.00000 0.00004 -0.00011 -0.00003 -0.00099 D3 -2.61038 -0.00001 -0.01007 -0.00218 -0.01213 -2.62251 D4 -2.22996 -0.00001 -0.01196 -0.00249 -0.01447 -2.24443 D5 0.00245 0.00000 -0.00006 0.00009 0.00003 0.00247 D6 -3.13944 0.00000 0.00003 -0.00011 -0.00004 -3.13948 D7 0.53433 -0.00001 -0.01008 -0.00219 -0.01215 0.52218 D8 0.91475 -0.00001 -0.01197 -0.00249 -0.01448 0.90027 D9 -0.67870 -0.00001 0.01554 0.00077 0.01619 -0.66250 D10 2.46260 -0.00001 0.01562 0.00057 0.01612 2.47872 D11 -0.14681 -0.00002 0.00551 -0.00151 0.00402 -0.14280 D12 0.23360 -0.00002 0.00363 -0.00181 0.00168 0.23529 D13 -0.85245 -0.00001 0.01274 0.00089 0.01357 -0.83888 D14 2.28885 -0.00001 0.01283 0.00069 0.01350 2.30235 D15 -0.32056 -0.00002 0.00272 -0.00138 0.00139 -0.31917 D16 0.05985 -0.00002 0.00083 -0.00169 -0.00094 0.05891 D17 3.05818 -0.00001 0.00835 0.00233 0.01082 3.06900 D18 -0.62591 0.00000 0.00082 0.00269 0.00369 -0.62223 D19 -1.65618 0.00000 -0.00965 0.00126 -0.00858 -1.66476 D20 0.94291 0.00001 -0.01718 0.00162 -0.01572 0.92720 D21 0.81891 -0.00001 0.00061 0.00132 0.00189 0.82079 D22 -2.86518 0.00000 -0.00693 0.00168 -0.00525 -2.87043 D23 -2.77228 0.00000 -0.00944 0.00222 -0.00722 -2.77950 D24 -0.59600 0.00000 -0.01195 0.00204 -0.00987 -0.60588 D25 -1.28318 -0.00002 -0.01664 0.00276 -0.01393 -1.29712 D26 0.89309 -0.00002 -0.01915 0.00258 -0.01659 0.87651 D27 0.81583 0.00000 -0.01718 0.00059 -0.01659 0.79924 D28 2.99211 -0.00001 -0.01969 0.00042 -0.01924 2.97287 D29 1.09740 0.00002 0.01297 -0.00092 0.01210 1.10950 D30 -1.40830 0.00001 -0.00417 -0.00053 -0.00473 -1.41303 D31 1.74411 0.00001 -0.00417 -0.00056 -0.00475 1.73935 D32 -1.82273 0.00000 0.00725 0.00062 0.00784 -1.81488 D33 1.33482 -0.00001 0.00722 0.00066 0.00785 1.34266 D34 3.12987 0.00000 -0.00005 0.00004 -0.00003 3.12984 D35 0.00423 0.00000 -0.00009 0.00008 -0.00003 0.00420 D36 0.00016 0.00000 -0.00005 0.00000 -0.00006 0.00010 D37 -3.12548 0.00000 -0.00009 0.00005 -0.00006 -3.12554 D38 2.36407 0.00000 -0.00215 -0.00164 -0.00381 2.36026 D39 -0.79041 0.00000 -0.00211 -0.00172 -0.00385 -0.79426 D40 -0.76259 0.00000 -0.00218 -0.00160 -0.00381 -0.76640 D41 2.36612 0.00000 -0.00214 -0.00168 -0.00385 2.36227 D42 -0.60504 0.00001 -0.00915 0.00051 -0.00862 -0.61366 D43 0.00325 0.00000 -0.00005 0.00019 0.00008 0.00333 D44 -3.12990 0.00000 -0.00006 0.00006 0.00000 -3.12990 D45 2.52279 0.00001 -0.00911 0.00043 -0.00867 2.51412 D46 3.13107 0.00000 -0.00001 0.00011 0.00004 3.13111 D47 -0.00207 0.00000 -0.00002 -0.00002 -0.00005 -0.00212 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.036382 0.001800 NO RMS Displacement 0.008996 0.001200 NO Predicted change in Energy=-1.629688D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730140 0.695368 -0.455640 2 1 0 -3.723253 1.041227 -0.203344 3 1 0 -2.145904 1.435198 -0.986764 4 6 0 -2.274526 -0.513062 -0.149068 5 1 0 -1.279047 -0.858492 -0.403117 6 1 0 -2.857442 -1.254504 0.379996 7 6 0 1.154542 -1.610284 0.549898 8 1 0 0.796053 -1.314846 1.526472 9 1 0 1.055556 -2.669115 0.361171 10 6 0 1.678766 -0.755964 -0.329622 11 1 0 2.041800 -1.091427 -1.305443 12 6 0 1.840322 0.685361 -0.084969 13 1 0 2.811657 1.087564 -0.386703 14 6 0 0.896891 1.465118 0.443512 15 1 0 -0.078094 1.103290 0.744457 16 1 0 1.027626 2.524696 0.607229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081455 0.000000 3 H 1.082022 1.804714 0.000000 4 C 1.327356 2.125458 2.124616 0.000000 5 H 2.126714 3.102094 2.520535 1.083901 0.000000 6 H 2.125205 2.521963 3.099809 1.081404 1.805941 7 C 4.627947 5.602746 4.746497 3.667554 2.719519 8 H 4.517053 5.382144 4.747021 3.588697 2.870125 9 H 5.130148 6.076375 5.376956 3.999794 3.051698 10 C 4.643349 5.694528 4.456582 3.964860 2.960501 11 H 5.165870 6.244891 4.901250 4.505816 3.449126 12 C 4.585479 5.576201 4.155176 4.286292 3.495020 13 H 5.556086 6.537647 5.005830 5.337390 4.530040 14 C 3.815277 4.684425 3.362318 3.784472 3.294033 15 H 2.939384 3.766877 2.717191 2.869720 2.570565 16 H 4.312416 5.042674 3.714716 4.550183 4.217523 6 7 8 9 10 6 H 0.000000 7 C 4.031310 0.000000 8 H 3.829631 1.081432 0.000000 9 H 4.160893 1.080064 1.805357 0.000000 10 C 4.618363 1.333503 2.129933 2.127376 0.000000 11 H 5.183615 2.121021 3.101862 2.497874 1.093872 12 C 5.103749 2.478576 2.772736 3.473817 1.470841 13 H 6.181569 3.301763 3.673482 4.213768 2.164554 14 C 4.636313 3.088010 2.985159 4.138096 2.478360 15 H 3.662895 2.986759 2.687575 3.957665 2.774351 16 H 5.424734 4.137325 3.954834 5.199711 3.473385 11 12 13 14 15 11 H 0.000000 12 C 2.164977 0.000000 13 H 2.486918 1.093757 0.000000 14 C 3.302361 1.333183 2.120881 0.000000 15 H 3.675979 2.131416 3.103294 1.082628 0.000000 16 H 4.214642 2.126679 2.497202 1.080092 1.806058 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 -2.835939 0.430837 -0.224990 2 1 0 -3.835876 0.664184 0.114451 3 1 0 -2.370875 1.245029 -0.764971 4 6 0 -2.240381 -0.734943 -0.005580 5 1 0 -1.238276 -0.967560 -0.346923 6 1 0 -2.704135 -1.550530 0.532181 7 6 0 1.324390 -1.500523 0.390965 8 1 0 1.015194 -1.278437 1.403176 9 1 0 1.316520 -2.556479 0.164173 10 6 0 1.691553 -0.566156 -0.486748 11 1 0 2.009284 -0.827594 -1.500283 12 6 0 1.727915 0.874433 -0.192207 13 1 0 2.628258 1.384299 -0.546782 14 6 0 0.755669 1.534305 0.437619 15 1 0 -0.152357 1.064232 0.793431 16 1 0 0.793023 2.595143 0.637190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3644097 1.6132343 1.2641196 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 130.6549951747 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000243 -0.000459 -0.000867 Ang= -0.12 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) = 0.705870484378E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0034 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 0.000024084 -0.000044794 -0.000028432 2 1 0.000011012 0.000009811 0.000004342 3 1 -0.000005020 0.000000555 -0.000006754 4 6 -0.000020341 0.000005961 0.000048172 5 1 -0.000004171 0.000037555 0.000000846 6 1 -0.000002134 -0.000004149 -0.000016442 7 6 0.000017946 0.000015818 -0.000034389 8 1 -0.000002666 0.000018391 -0.000000559 9 1 0.000001713 -0.000004338 -0.000003367 10 6 0.000008759 -0.000067197 -0.000000313 11 1 -0.000001345 -0.000007969 -0.000002762 12 6 0.000026035 -0.000030443 -0.000009483 13 1 0.000002169 -0.000006561 0.000001409 14 6 -0.000079074 0.000064493 0.000024245 15 1 0.000031794 0.000009746 0.000012343 16 1 -0.000008760 0.000003120 0.000011144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079074 RMS 0.000024666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081697 RMS 0.000013168 Search for a local minimum. Step number 84 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 72 73 74 75 76 77 78 79 80 81 82 83 84 DE= -3.89D-07 DEPred=-1.63D-07 R= 2.39D+00 Trust test= 2.39D+00 RLast= 1.00D-01 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 -1 1 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 ITU= 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00002 0.00008 0.00022 0.00030 0.00093 Eigenvalues --- 0.00132 0.00516 0.01073 0.01187 0.01418 Eigenvalues --- 0.01617 0.01747 0.01865 0.01950 0.02339 Eigenvalues --- 0.02708 0.03173 0.03452 0.03742 0.03794 Eigenvalues --- 0.04688 0.05464 0.06324 0.07732 0.08199 Eigenvalues --- 0.10595 0.10754 0.11398 0.21419 0.22724 Eigenvalues --- 0.25317 0.26315 0.27036 0.27238 0.27375 Eigenvalues --- 0.27672 0.27851 0.28157 0.42559 0.71368 Eigenvalues --- 0.79709 0.84083 Eigenvalue 1 is 2.34D-05 Eigenvector: R10 R9 D28 D27 D20 1 -0.56267 -0.37019 0.21278 0.18551 0.17939 A23 D26 D10 D9 D24 1 0.16610 0.16014 -0.15774 -0.15703 0.14173 Eigenvalue 2 is 7.58D-05 Eigenvector: D25 D26 R10 R4 R5 1 0.38486 0.38224 0.31989 -0.24698 -0.24506 D20 D19 D18 D17 R9 1 0.19066 0.18627 0.17863 0.17424 0.16414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 RFO step: Lambda=-2.95561892D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26352 0.70072 -1.29926 -0.29439 0.62941 Iteration 1 RMS(Cart)= 0.00714607 RMS(Int)= 0.00006216 Iteration 2 RMS(Cart)= 0.00003336 RMS(Int)= 0.00005314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04365 -0.00001 -0.00001 0.00000 -0.00001 2.04364 R2 2.04473 0.00000 -0.00001 0.00002 0.00001 2.04474 R3 2.50834 -0.00003 -0.00001 -0.00001 -0.00002 2.50832 R4 7.20983 -0.00002 -0.00377 -0.00338 -0.00721 7.20262 R5 5.55463 0.00001 0.00761 -0.00310 0.00458 5.55921 R6 2.04828 -0.00002 0.00004 0.00000 0.00004 2.04831 R7 2.04356 -0.00001 -0.00001 -0.00001 -0.00004 2.04352 R8 6.93067 0.00001 0.01244 0.00121 0.01363 6.94431 R9 6.78165 -0.00001 0.03208 0.00086 0.03289 6.81455 R10 7.23695 0.00000 0.04206 0.00199 0.04409 7.28104 R11 2.04361 0.00001 -0.00001 -0.00011 -0.00005 2.04356 R12 2.04102 0.00000 0.00002 -0.00001 0.00001 2.04103 R13 2.51996 -0.00004 -0.00002 -0.00004 -0.00004 2.51991 R14 2.06712 0.00000 0.00000 0.00000 -0.00001 2.06711 R15 2.77949 0.00003 0.00006 0.00000 0.00004 2.77953 R16 2.06690 0.00000 0.00001 0.00000 0.00001 2.06691 R17 2.51935 0.00008 0.00002 0.00004 0.00004 2.51939 R18 2.04587 -0.00003 -0.00005 0.00005 0.00004 2.04591 R19 2.04108 0.00000 0.00001 0.00000 0.00000 2.04108 A1 1.97326 -0.00001 -0.00026 -0.00039 -0.00050 1.97276 A2 2.15614 0.00000 0.00017 0.00025 0.00037 2.15650 A3 2.42416 -0.00001 0.00966 -0.00217 0.00749 2.43165 A4 2.33078 -0.00001 0.00850 -0.00172 0.00680 2.33758 A5 2.15378 0.00000 0.00009 0.00014 0.00013 2.15391 A6 1.00561 0.00001 -0.00648 0.00051 -0.00586 0.99975 A7 1.17922 0.00000 -0.00498 0.00100 -0.00396 1.17526 A8 1.37243 0.00001 -0.00105 0.00096 -0.00006 1.37237 A9 1.28945 0.00001 -0.00166 0.00037 -0.00124 1.28821 A10 2.15466 0.00000 0.00001 -0.00027 -0.00011 2.15455 A11 2.15576 0.00000 -0.00016 0.00019 -0.00002 2.15574 A12 2.26180 0.00000 0.00123 -0.00149 -0.00035 2.26146 A13 2.22047 0.00000 -0.00059 -0.00036 -0.00101 2.21946 A14 1.97276 0.00000 0.00015 0.00008 0.00012 1.97289 A15 0.42902 -0.00001 -0.00659 -0.00072 -0.00735 0.42167 A16 0.72636 0.00000 -0.00761 -0.00068 -0.00839 0.71798 A17 1.77790 0.00000 0.00206 0.00142 0.00348 1.78138 A18 1.74599 0.00000 0.00059 0.00015 0.00075 1.74674 A19 1.62101 0.00001 -0.00930 -0.00008 -0.00936 1.61164 A20 1.97712 0.00001 -0.00006 0.00009 -0.00001 1.97711 A21 2.15424 0.00000 0.00003 -0.00022 -0.00011 2.15413 A22 2.15178 -0.00001 0.00002 0.00014 0.00012 2.15189 A23 1.62103 0.00000 -0.01284 0.00097 -0.01183 1.60919 A24 2.12042 0.00000 0.00003 0.00010 0.00011 2.12054 A25 2.16672 -0.00002 -0.00004 -0.00016 -0.00016 2.16656 A26 1.99594 0.00002 0.00001 0.00006 0.00004 1.99598 A27 1.99545 -0.00001 -0.00013 0.00002 -0.00009 1.99536 A28 2.16682 0.00001 0.00011 -0.00003 0.00003 2.16685 A29 2.12084 0.00000 0.00002 0.00001 0.00006 2.12090 A30 2.05027 -0.00002 -0.00302 -0.00010 -0.00315 2.04712 A31 1.92699 0.00001 -0.00136 -0.00004 -0.00144 1.92556 A32 2.15557 -0.00001 -0.00002 -0.00005 -0.00007 2.15549 A33 2.15101 0.00002 0.00005 0.00003 0.00005 2.15106 A34 1.97658 -0.00001 -0.00003 0.00003 0.00003 1.97660 D1 3.14097 0.00000 0.00001 0.00007 0.00006 3.14102 D2 -0.00099 0.00001 0.00024 -0.00007 0.00020 -0.00079 D3 -2.62251 -0.00001 -0.00881 -0.00084 -0.00954 -2.63205 D4 -2.24443 0.00000 -0.00990 -0.00100 -0.01094 -2.25537 D5 0.00247 0.00000 -0.00015 0.00011 -0.00007 0.00241 D6 -3.13948 0.00001 0.00008 -0.00003 0.00008 -3.13940 D7 0.52218 -0.00001 -0.00896 -0.00080 -0.00966 0.51252 D8 0.90027 0.00000 -0.01006 -0.00097 -0.01107 0.88920 D9 -0.66250 -0.00001 0.01198 -0.00186 0.01002 -0.65248 D10 2.47872 0.00000 0.01221 -0.00199 0.01017 2.48889 D11 -0.14280 -0.00002 0.00317 -0.00276 0.00043 -0.14237 D12 0.23529 -0.00001 0.00207 -0.00293 -0.00098 0.23431 D13 -0.83888 -0.00001 0.00943 -0.00173 0.00763 -0.83125 D14 2.30235 0.00000 0.00965 -0.00187 0.00777 2.31012 D15 -0.31917 -0.00002 0.00061 -0.00264 -0.00196 -0.32114 D16 0.05891 -0.00001 -0.00049 -0.00281 -0.00337 0.05554 D17 3.06900 0.00000 0.00733 0.00317 0.01055 3.07955 D18 -0.62223 0.00000 0.00040 0.00299 0.00349 -0.61874 D19 -1.66476 0.00000 -0.00661 0.00455 -0.00218 -1.66694 D20 0.92720 0.00001 -0.01353 0.00437 -0.00924 0.91796 D21 0.82079 0.00000 0.00204 0.00294 0.00496 0.82576 D22 -2.87043 0.00000 -0.00488 0.00276 -0.00210 -2.87253 D23 -2.77950 0.00000 -0.00593 0.00359 -0.00232 -2.78182 D24 -0.60588 0.00000 -0.00813 0.00374 -0.00437 -0.61025 D25 -1.29712 -0.00001 -0.01486 0.00552 -0.00941 -1.30652 D26 0.87651 -0.00002 -0.01706 0.00567 -0.01146 0.86505 D27 0.79924 0.00000 -0.01301 0.00304 -0.00993 0.78932 D28 2.97287 -0.00001 -0.01520 0.00319 -0.01198 2.96089 D29 1.10950 0.00001 0.00967 -0.00305 0.00667 1.11617 D30 -1.41303 0.00000 -0.00494 -0.00058 -0.00551 -1.41854 D31 1.73935 0.00000 -0.00493 -0.00062 -0.00552 1.73383 D32 -1.81488 0.00000 0.00569 -0.00012 0.00553 -1.80936 D33 1.34266 -0.00001 0.00570 -0.00010 0.00556 1.34822 D34 3.12984 0.00000 -0.00004 0.00008 0.00003 3.12987 D35 0.00420 0.00000 -0.00003 0.00010 0.00006 0.00427 D36 0.00010 0.00000 -0.00002 0.00004 0.00002 0.00012 D37 -3.12554 0.00000 -0.00001 0.00006 0.00005 -3.12548 D38 2.36026 0.00000 -0.00227 -0.00073 -0.00302 2.35724 D39 -0.79426 0.00000 -0.00222 -0.00074 -0.00299 -0.79724 D40 -0.76640 0.00000 -0.00226 -0.00071 -0.00299 -0.76939 D41 2.36227 0.00000 -0.00221 -0.00072 -0.00295 2.35931 D42 -0.61366 0.00001 -0.00864 -0.00022 -0.00885 -0.62251 D43 0.00333 0.00001 0.00015 -0.00004 0.00007 0.00340 D44 -3.12990 0.00000 -0.00012 0.00001 -0.00010 -3.13000 D45 2.51412 0.00000 -0.00859 -0.00023 -0.00881 2.50531 D46 3.13111 0.00000 0.00021 -0.00005 0.00011 3.13122 D47 -0.00212 0.00000 -0.00006 0.00000 -0.00006 -0.00218 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.027788 0.001800 NO RMS Displacement 0.007154 0.001200 NO Predicted change in Energy=-1.929392D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728197 0.697833 -0.457689 2 1 0 -3.724366 1.041466 -0.214598 3 1 0 -2.139683 1.440849 -0.979575 4 6 0 -2.273887 -0.511106 -0.151229 5 1 0 -1.275191 -0.853839 -0.396226 6 1 0 -2.861190 -1.255628 0.368536 7 6 0 1.160397 -1.611970 0.554261 8 1 0 0.810758 -1.316611 1.534033 9 1 0 1.061614 -2.671110 0.367145 10 6 0 1.674477 -0.757110 -0.330672 11 1 0 2.028791 -1.092260 -1.309798 12 6 0 1.835540 0.684641 -0.088073 13 1 0 2.804287 1.087972 -0.396564 14 6 0 0.894526 1.463417 0.446183 15 1 0 -0.077876 1.100301 0.753937 16 1 0 1.024808 2.523284 0.608395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081447 0.000000 3 H 1.082028 1.804416 0.000000 4 C 1.327347 2.125649 2.124687 0.000000 5 H 2.126662 3.102197 2.520562 1.083920 0.000000 6 H 2.125169 2.522252 3.099832 1.081385 1.806015 7 C 4.634695 5.611842 4.750040 3.674769 2.722183 8 H 4.533117 5.402369 4.756775 3.606103 2.879452 9 H 5.137392 6.085002 5.382393 4.007480 3.057101 10 C 4.638592 5.691736 4.449710 3.960088 2.951982 11 H 5.153587 6.233062 4.888952 4.493668 3.436241 12 C 4.578699 5.572781 4.143552 4.280325 3.484039 13 H 5.546560 6.531354 4.990717 5.329642 4.518049 14 C 3.811460 4.684958 3.352569 3.780804 3.284357 15 H 2.941806 3.773382 2.715158 2.870265 2.564196 16 H 4.307418 5.042594 3.702339 4.545980 4.207638 6 7 8 9 10 6 H 0.000000 7 C 4.041614 0.000000 8 H 3.852961 1.081405 0.000000 9 H 4.170370 1.080069 1.805332 0.000000 10 C 4.616243 1.333480 2.129830 2.127427 0.000000 11 H 5.172563 2.121065 3.101823 2.498066 1.093870 12 C 5.102196 2.478473 2.772438 3.473795 1.470864 13 H 6.178630 3.300928 3.671973 4.213177 2.164518 14 C 4.637309 3.088749 2.986468 4.138656 2.478420 15 H 3.666848 2.988244 2.690666 3.958735 2.774363 16 H 5.425743 4.137830 3.955682 5.200124 3.473457 11 12 13 14 15 11 H 0.000000 12 C 2.165025 0.000000 13 H 2.487730 1.093762 0.000000 14 C 3.301743 1.333202 2.120936 0.000000 15 H 3.674828 2.131411 3.103331 1.082650 0.000000 16 H 4.214214 2.126726 2.497320 1.080095 1.806094 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 -2.835367 0.426946 -0.223725 2 1 0 -3.839049 0.655413 0.107869 3 1 0 -2.368193 1.245942 -0.754553 4 6 0 -2.238001 -0.738181 -0.005822 5 1 0 -1.232054 -0.965419 -0.339463 6 1 0 -2.703988 -1.558470 0.522738 7 6 0 1.335083 -1.498686 0.392461 8 1 0 1.035420 -1.277368 1.407675 9 1 0 1.329908 -2.554835 0.166475 10 6 0 1.688532 -0.563110 -0.489549 11 1 0 1.996920 -0.823509 -1.506230 12 6 0 1.720997 0.877792 -0.195972 13 1 0 2.616520 1.391205 -0.557580 14 6 0 0.750745 1.533900 0.440865 15 1 0 -0.152542 1.060099 0.803791 16 1 0 0.785125 2.594973 0.639727 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3609702 1.6145324 1.2654063 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 130.6649305009 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000307 -0.000409 -0.001151 Ang= -0.14 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) = 0.705867905294E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0034 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 0.000019987 0.000001619 -0.000035448 2 1 0.000001299 -0.000025581 0.000017312 3 1 0.000018677 -0.000013567 -0.000010881 4 6 -0.000029138 0.000018096 0.000034374 5 1 -0.000006340 0.000027467 0.000004809 6 1 -0.000000128 -0.000010629 -0.000008833 7 6 0.000009558 0.000006544 -0.000032348 8 1 -0.000013063 0.000017016 0.000014250 9 1 0.000003718 0.000000256 -0.000007912 10 6 0.000005668 -0.000054718 -0.000006155 11 1 0.000000620 -0.000004524 -0.000002115 12 6 0.000008964 -0.000000599 -0.000002586 13 1 -0.000000537 -0.000003532 -0.000000264 14 6 -0.000056685 0.000022329 0.000022818 15 1 0.000046377 0.000021511 0.000008183 16 1 -0.000008977 -0.000001685 0.000004796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056685 RMS 0.000019770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038449 RMS 0.000010649 Search for a local minimum. Step number 85 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 DE= -2.58D-07 DEPred=-1.93D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.53D-02 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 -1 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 ITU= 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00002 0.00009 0.00023 0.00032 0.00091 Eigenvalues --- 0.00107 0.00502 0.01070 0.01178 0.01402 Eigenvalues --- 0.01614 0.01709 0.01865 0.01957 0.02322 Eigenvalues --- 0.02665 0.03223 0.03524 0.03710 0.03896 Eigenvalues --- 0.04950 0.05453 0.06329 0.07674 0.08174 Eigenvalues --- 0.10576 0.10752 0.11166 0.21042 0.22905 Eigenvalues --- 0.25326 0.26316 0.27032 0.27195 0.27358 Eigenvalues --- 0.27580 0.27748 0.28159 0.42277 0.70815 Eigenvalues --- 0.78515 0.82600 Eigenvalue 1 is 1.52D-05 Eigenvector: R10 R9 D28 D27 D20 1 -0.53664 -0.33356 0.22532 0.20153 0.19252 D26 D10 D9 A23 D29 1 0.17395 -0.17108 -0.16938 0.15560 -0.15447 Eigenvalue 2 is 9.33D-05 Eigenvector: D25 D26 R10 R5 R4 1 0.38097 0.38069 0.35115 -0.23574 -0.21317 D18 D20 D17 D19 R9 1 0.19687 0.18435 0.17596 0.16343 0.15956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 85 84 83 82 81 RFO step: Lambda=-2.47246475D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36007 -0.04251 -0.59343 0.17416 0.10172 Iteration 1 RMS(Cart)= 0.00262968 RMS(Int)= 0.00002752 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00002722 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04364 -0.00001 -0.00001 0.00000 -0.00001 2.04363 R2 2.04474 0.00001 0.00001 0.00000 0.00001 2.04474 R3 2.50832 -0.00004 0.00000 -0.00003 -0.00003 2.50830 R4 7.20262 -0.00002 0.00010 -0.00312 -0.00302 7.19960 R5 5.55921 0.00002 0.00380 -0.00233 0.00144 5.56065 R6 2.04831 -0.00002 0.00001 0.00000 0.00001 2.04833 R7 2.04352 0.00000 -0.00003 0.00005 0.00001 2.04353 R8 6.94431 0.00000 0.00482 0.00072 0.00555 6.94986 R9 6.81455 -0.00001 0.00987 0.00093 0.01078 6.82533 R10 7.28104 0.00000 0.01041 0.00358 0.01401 7.29505 R11 2.04356 0.00003 0.00000 0.00002 0.00002 2.04358 R12 2.04103 0.00000 0.00000 0.00001 0.00001 2.04104 R13 2.51991 -0.00003 -0.00004 0.00000 -0.00003 2.51988 R14 2.06711 0.00000 -0.00001 0.00000 -0.00001 2.06710 R15 2.77953 0.00003 0.00003 0.00007 0.00009 2.77962 R16 2.06691 0.00000 0.00001 0.00000 0.00001 2.06692 R17 2.51939 0.00004 0.00004 0.00003 0.00006 2.51945 R18 2.04591 -0.00003 -0.00007 0.00000 -0.00008 2.04584 R19 2.04108 0.00000 0.00001 0.00000 0.00000 2.04108 A1 1.97276 0.00002 -0.00005 0.00002 -0.00014 1.97263 A2 2.15650 -0.00002 0.00004 -0.00003 0.00009 2.15659 A3 2.43165 0.00000 0.00329 -0.00105 0.00228 2.43393 A4 2.33758 -0.00001 0.00303 -0.00078 0.00225 2.33983 A5 2.15391 0.00000 0.00001 0.00001 0.00005 2.15397 A6 0.99975 0.00000 -0.00036 -0.00064 -0.00103 0.99872 A7 1.17526 -0.00001 0.00012 -0.00022 -0.00011 1.17515 A8 1.37237 0.00001 -0.00180 0.00113 -0.00063 1.37174 A9 1.28821 0.00001 -0.00224 0.00073 -0.00149 1.28672 A10 2.15455 -0.00001 -0.00010 -0.00024 -0.00025 2.15430 A11 2.15574 0.00000 0.00010 -0.00001 0.00006 2.15581 A12 2.26146 0.00000 0.00173 -0.00151 0.00019 2.26165 A13 2.21946 0.00000 0.00174 -0.00073 0.00098 2.22044 A14 1.97289 0.00000 0.00001 0.00026 0.00018 1.97307 A15 0.42167 -0.00001 -0.00265 -0.00104 -0.00369 0.41798 A16 0.71798 0.00000 -0.00307 -0.00098 -0.00404 0.71394 A17 1.78138 0.00000 -0.00042 0.00182 0.00142 1.78280 A18 1.74674 0.00000 0.00084 0.00000 0.00084 1.74758 A19 1.61164 0.00000 -0.00310 -0.00011 -0.00318 1.60846 A20 1.97711 0.00001 0.00006 -0.00004 0.00002 1.97712 A21 2.15413 0.00000 -0.00011 0.00003 -0.00008 2.15405 A22 2.15189 -0.00001 0.00004 0.00000 0.00006 2.15195 A23 1.60919 0.00000 -0.00314 0.00030 -0.00285 1.60634 A24 2.12054 0.00000 0.00007 0.00003 0.00008 2.12062 A25 2.16656 -0.00001 -0.00012 -0.00008 -0.00016 2.16641 A26 1.99598 0.00001 0.00005 0.00004 0.00007 1.99605 A27 1.99536 -0.00001 -0.00010 -0.00002 -0.00013 1.99523 A28 2.16685 0.00001 0.00013 0.00000 0.00014 2.16700 A29 2.12090 0.00000 -0.00003 0.00002 -0.00002 2.12088 A30 2.04712 -0.00002 -0.00072 -0.00030 -0.00102 2.04610 A31 1.92556 0.00001 -0.00072 0.00003 -0.00068 1.92488 A32 2.15549 0.00000 -0.00004 0.00004 -0.00001 2.15548 A33 2.15106 0.00001 0.00008 0.00000 0.00009 2.15115 A34 1.97660 -0.00001 -0.00004 -0.00003 -0.00008 1.97653 D1 3.14102 0.00000 0.00005 -0.00002 0.00001 3.14104 D2 -0.00079 0.00000 0.00019 0.00005 0.00023 -0.00056 D3 -2.63205 -0.00001 -0.00363 -0.00132 -0.00495 -2.63700 D4 -2.25537 0.00000 -0.00347 -0.00156 -0.00503 -2.26040 D5 0.00241 0.00000 -0.00004 -0.00005 -0.00011 0.00230 D6 -3.13940 0.00001 0.00010 0.00002 0.00011 -3.13930 D7 0.51252 -0.00001 -0.00372 -0.00134 -0.00507 0.50745 D8 0.88920 0.00000 -0.00356 -0.00158 -0.00515 0.88405 D9 -0.65248 0.00000 0.00302 -0.00048 0.00254 -0.64994 D10 2.48889 0.00000 0.00315 -0.00041 0.00276 2.49165 D11 -0.14237 -0.00001 -0.00066 -0.00177 -0.00242 -0.14479 D12 0.23431 -0.00001 -0.00050 -0.00201 -0.00250 0.23180 D13 -0.83125 0.00000 0.00236 -0.00052 0.00184 -0.82941 D14 2.31012 0.00000 0.00250 -0.00045 0.00205 2.31218 D15 -0.32114 -0.00001 -0.00132 -0.00182 -0.00312 -0.32426 D16 0.05554 -0.00001 -0.00115 -0.00206 -0.00321 0.05234 D17 3.07955 -0.00001 0.00216 0.00287 0.00497 3.08452 D18 -0.61874 -0.00001 0.00014 0.00245 0.00252 -0.61622 D19 -1.66694 0.00001 -0.00098 0.00286 0.00195 -1.66499 D20 0.91796 0.00001 -0.00299 0.00244 -0.00050 0.91746 D21 0.82576 0.00000 0.00193 0.00213 0.00409 0.82984 D22 -2.87253 0.00000 -0.00009 0.00171 0.00164 -2.87089 D23 -2.78182 0.00001 0.00039 0.00231 0.00272 -2.77910 D24 -0.61025 0.00000 -0.00012 0.00229 0.00215 -0.60810 D25 -1.30652 -0.00001 -0.00632 0.00407 -0.00227 -1.30879 D26 0.86505 -0.00001 -0.00683 0.00405 -0.00284 0.86221 D27 0.78932 0.00000 -0.00281 0.00138 -0.00140 0.78791 D28 2.96089 -0.00001 -0.00332 0.00135 -0.00197 2.95891 D29 1.11617 0.00001 0.00227 -0.00178 0.00046 1.11664 D30 -1.41854 0.00000 -0.00204 -0.00043 -0.00246 -1.42099 D31 1.73383 0.00000 -0.00207 -0.00044 -0.00249 1.73135 D32 -1.80936 0.00000 0.00111 0.00005 0.00116 -1.80819 D33 1.34822 0.00000 0.00117 0.00002 0.00119 1.34942 D34 3.12987 0.00000 0.00006 -0.00001 0.00005 3.12992 D35 0.00427 0.00000 0.00012 -0.00005 0.00008 0.00434 D36 0.00012 0.00000 0.00003 -0.00002 0.00001 0.00013 D37 -3.12548 0.00000 0.00009 -0.00006 0.00004 -3.12544 D38 2.35724 0.00001 -0.00109 -0.00026 -0.00135 2.35589 D39 -0.79724 0.00000 -0.00106 -0.00024 -0.00130 -0.79854 D40 -0.76939 0.00000 -0.00103 -0.00029 -0.00132 -0.77071 D41 2.35931 0.00000 -0.00101 -0.00027 -0.00127 2.35805 D42 -0.62251 0.00000 -0.00270 -0.00050 -0.00321 -0.62572 D43 0.00340 0.00000 0.00011 0.00000 0.00014 0.00354 D44 -3.13000 0.00000 -0.00008 -0.00002 -0.00009 -3.13009 D45 2.50531 0.00000 -0.00267 -0.00047 -0.00315 2.50215 D46 3.13122 0.00000 0.00014 0.00003 0.00019 3.13141 D47 -0.00218 0.00000 -0.00005 0.00001 -0.00004 -0.00222 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.010523 0.001800 NO RMS Displacement 0.002630 0.001200 NO Predicted change in Energy=-9.241287D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727472 0.698729 -0.459464 2 1 0 -3.724591 1.042246 -0.220167 3 1 0 -2.137435 1.441632 -0.979794 4 6 0 -2.273766 -0.509774 -0.150454 5 1 0 -1.274023 -0.852070 -0.391799 6 1 0 -2.862606 -1.254231 0.367675 7 6 0 1.162920 -1.613009 0.554949 8 1 0 0.816202 -1.318127 1.535913 9 1 0 1.064538 -2.672217 0.367979 10 6 0 1.673243 -0.757459 -0.331464 11 1 0 2.024677 -1.091952 -1.311845 12 6 0 1.833647 0.684410 -0.088833 13 1 0 2.801509 1.088456 -0.399179 14 6 0 0.893186 1.462476 0.447507 15 1 0 -0.078258 1.098630 0.757276 16 1 0 1.023033 2.522390 0.609766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081440 0.000000 3 H 1.082032 1.804330 0.000000 4 C 1.327334 2.125681 2.124707 0.000000 5 H 2.126516 3.102124 2.520375 1.083928 0.000000 6 H 2.125199 2.522376 3.099875 1.081391 1.806137 7 C 4.637706 5.615954 4.751696 3.677707 2.722875 8 H 4.539478 5.410542 4.761200 3.611809 2.881374 9 H 5.140746 6.089245 5.384503 4.011135 3.059258 10 C 4.637150 5.691039 4.447201 3.958913 2.949401 11 H 5.149370 6.229016 4.883900 4.490476 3.432994 12 C 4.576175 5.571293 4.139649 4.277933 3.479967 13 H 5.543027 6.528718 4.985480 5.326783 4.513940 14 C 3.809864 4.684681 3.349968 3.778480 3.279992 15 H 2.942569 3.775489 2.715745 2.869005 2.560362 16 H 4.305262 5.041780 3.699094 4.543218 4.203162 6 7 8 9 10 6 H 0.000000 7 C 4.045819 0.000000 8 H 3.860374 1.081416 0.000000 9 H 4.175301 1.080073 1.805354 0.000000 10 C 4.616221 1.333463 2.129780 2.127449 0.000000 11 H 5.170363 2.121095 3.101821 2.498182 1.093864 12 C 5.101129 2.478400 2.772210 3.473781 1.470913 13 H 6.177252 3.300492 3.671194 4.212869 2.164479 14 C 4.636036 3.089160 2.987022 4.139006 2.478587 15 H 3.666106 2.989054 2.692034 3.959396 2.774558 16 H 5.423989 4.138127 3.956020 5.200397 3.473628 11 12 13 14 15 11 H 0.000000 12 C 2.165113 0.000000 13 H 2.488093 1.093766 0.000000 14 C 3.301619 1.333235 2.120958 0.000000 15 H 3.674540 2.131398 3.103312 1.082609 0.000000 16 H 4.214184 2.126806 2.497421 1.080095 1.806016 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 -2.835317 0.424826 -0.224481 2 1 0 -3.840391 0.651969 0.103765 3 1 0 -2.367601 1.244500 -0.753792 4 6 0 -2.236988 -0.739398 -0.004479 5 1 0 -1.229599 -0.964975 -0.334908 6 1 0 -2.703532 -1.560408 0.522480 7 6 0 1.339706 -1.498004 0.392142 8 1 0 1.043134 -1.277521 1.408456 9 1 0 1.336093 -2.554126 0.165975 10 6 0 1.687899 -0.561434 -0.490876 11 1 0 1.993258 -0.820801 -1.508729 12 6 0 1.718134 0.879470 -0.196821 13 1 0 2.611858 1.394697 -0.560305 14 6 0 0.748105 1.533560 0.442494 15 1 0 -0.153343 1.057922 0.807464 16 1 0 0.780893 2.594616 0.641724 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3601435 1.6148465 1.2658701 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 130.6683548350 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000162 -0.000135 -0.000546 Ang= -0.07 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) = 0.705866235060E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0034 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 0.000002841 0.000031722 -0.000029766 2 1 -0.000005985 -0.000032924 0.000018712 3 1 0.000025599 -0.000018587 -0.000011284 4 6 -0.000023568 0.000010376 0.000016594 5 1 -0.000005567 0.000006162 0.000013543 6 1 0.000009686 -0.000003933 -0.000007765 7 6 -0.000001979 -0.000002809 -0.000020390 8 1 -0.000013174 0.000010954 0.000012749 9 1 0.000004916 0.000003625 -0.000008361 10 6 -0.000002568 -0.000011819 0.000002671 11 1 0.000001608 0.000001080 -0.000000103 12 6 -0.000009984 0.000017110 -0.000000157 13 1 -0.000002812 0.000000467 -0.000002787 14 6 -0.000005928 -0.000022476 0.000013182 15 1 0.000028339 0.000016038 0.000007655 16 1 -0.000001424 -0.000004985 -0.000004494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032924 RMS 0.000013916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023712 RMS 0.000007109 Search for a local minimum. Step number 86 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 DE= -1.67D-07 DEPred=-9.24D-08 R= 1.81D+00 Trust test= 1.81D+00 RLast= 2.66D-02 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 ITU= -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 ITU= 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00008 0.00025 0.00031 0.00072 Eigenvalues --- 0.00096 0.00430 0.01064 0.01168 0.01347 Eigenvalues --- 0.01580 0.01677 0.01865 0.01953 0.02316 Eigenvalues --- 0.02718 0.03240 0.03594 0.03696 0.04036 Eigenvalues --- 0.04613 0.05291 0.06290 0.07604 0.08216 Eigenvalues --- 0.10567 0.10760 0.11599 0.20028 0.22888 Eigenvalues --- 0.25332 0.26313 0.27048 0.27072 0.27364 Eigenvalues --- 0.27468 0.27706 0.28251 0.42277 0.71379 Eigenvalues --- 0.78454 0.85301 Eigenvalue 1 is 1.93D-05 Eigenvector: R10 R9 D28 D27 D20 1 -0.55293 -0.35598 0.21631 0.19021 0.18010 D26 D10 A23 D9 D29 1 0.16754 -0.16313 0.16227 -0.16182 -0.14280 Eigenvalue 2 is 7.82D-05 Eigenvector: D25 D26 R10 D20 D19 1 0.34017 0.33596 0.32049 0.20855 0.20104 D23 R9 D24 R5 D18 1 0.19844 0.19443 0.19422 -0.18341 0.18304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 86 85 84 83 82 RFO step: Lambda=-1.72641757D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.98765 -0.87821 -0.04032 -0.32518 0.25605 Iteration 1 RMS(Cart)= 0.00359478 RMS(Int)= 0.00002471 Iteration 2 RMS(Cart)= 0.00000665 RMS(Int)= 0.00002414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04363 0.00000 -0.00002 0.00000 -0.00002 2.04361 R2 2.04474 0.00001 0.00001 0.00001 0.00002 2.04476 R3 2.50830 -0.00002 -0.00002 -0.00002 -0.00004 2.50826 R4 7.19960 -0.00001 -0.00099 -0.00344 -0.00442 7.19518 R5 5.56065 0.00002 0.00235 -0.00074 0.00159 5.56224 R6 2.04833 -0.00001 0.00001 0.00001 0.00002 2.04835 R7 2.04353 0.00000 0.00000 -0.00002 -0.00003 2.04351 R8 6.94986 -0.00001 0.00453 0.00081 0.00535 6.95521 R9 6.82533 0.00000 0.00683 0.00364 0.01046 6.83579 R10 7.29505 0.00000 0.00657 0.00491 0.01149 7.30654 R11 2.04358 0.00002 0.00003 0.00009 0.00012 2.04370 R12 2.04104 0.00000 0.00001 0.00000 0.00001 2.04105 R13 2.51988 -0.00001 -0.00004 0.00002 -0.00002 2.51986 R14 2.06710 0.00000 -0.00001 0.00000 -0.00001 2.06709 R15 2.77962 0.00000 0.00010 -0.00001 0.00009 2.77971 R16 2.06692 0.00000 0.00001 0.00000 0.00001 2.06693 R17 2.51945 -0.00002 0.00008 -0.00001 0.00007 2.51951 R18 2.04584 -0.00002 -0.00011 0.00015 0.00002 2.04586 R19 2.04108 -0.00001 0.00000 0.00000 0.00000 2.04109 A1 1.97263 0.00002 -0.00011 0.00015 -0.00007 1.97255 A2 2.15659 -0.00002 0.00007 -0.00001 0.00014 2.15673 A3 2.43393 0.00000 0.00175 -0.00074 0.00104 2.43497 A4 2.33983 0.00000 0.00180 -0.00082 0.00099 2.34082 A5 2.15397 -0.00001 0.00004 -0.00014 -0.00007 2.15390 A6 0.99872 -0.00001 0.00093 -0.00005 0.00085 0.99956 A7 1.17515 -0.00001 0.00165 0.00075 0.00240 1.17754 A8 1.37174 0.00001 -0.00185 0.00044 -0.00140 1.37034 A9 1.28672 0.00001 -0.00273 -0.00015 -0.00287 1.28386 A10 2.15430 -0.00001 -0.00029 -0.00012 -0.00034 2.15396 A11 2.15581 0.00001 0.00013 0.00007 0.00020 2.15601 A12 2.26165 -0.00001 0.00144 -0.00080 0.00062 2.26226 A13 2.22044 -0.00001 0.00259 -0.00013 0.00244 2.22287 A14 1.97307 0.00000 0.00016 0.00005 0.00014 1.97322 A15 0.41798 -0.00001 -0.00307 -0.00103 -0.00410 0.41388 A16 0.71394 0.00000 -0.00337 -0.00104 -0.00438 0.70956 A17 1.78280 0.00000 0.00002 0.00107 0.00110 1.78391 A18 1.74758 0.00000 0.00127 0.00015 0.00142 1.74900 A19 1.60846 0.00000 -0.00230 -0.00137 -0.00365 1.60481 A20 1.97712 0.00000 0.00006 -0.00003 0.00003 1.97715 A21 2.15405 0.00000 -0.00013 0.00010 -0.00004 2.15401 A22 2.15195 0.00000 0.00007 -0.00008 0.00001 2.15197 A23 1.60634 0.00000 -0.00096 -0.00105 -0.00203 1.60431 A24 2.12062 0.00000 0.00010 0.00004 0.00013 2.12075 A25 2.16641 0.00000 -0.00020 -0.00008 -0.00025 2.16616 A26 1.99605 0.00000 0.00010 0.00004 0.00012 1.99617 A27 1.99523 0.00000 -0.00016 0.00007 -0.00010 1.99513 A28 2.16700 0.00000 0.00021 -0.00012 0.00010 2.16710 A29 2.12088 0.00000 -0.00005 0.00005 0.00000 2.12088 A30 2.04610 -0.00001 -0.00050 -0.00096 -0.00146 2.04464 A31 1.92488 0.00000 -0.00077 -0.00013 -0.00088 1.92400 A32 2.15548 0.00001 -0.00003 0.00003 0.00000 2.15548 A33 2.15115 0.00000 0.00013 -0.00005 0.00009 2.15124 A34 1.97653 -0.00001 -0.00010 0.00001 -0.00009 1.97644 D1 3.14104 0.00000 0.00003 0.00003 0.00005 3.14108 D2 -0.00056 0.00000 0.00030 -0.00001 0.00029 -0.00027 D3 -2.63700 -0.00001 -0.00427 -0.00128 -0.00556 -2.64255 D4 -2.26040 0.00000 -0.00376 -0.00138 -0.00515 -2.26555 D5 0.00230 0.00001 -0.00011 0.00008 -0.00005 0.00225 D6 -3.13930 0.00000 0.00016 0.00004 0.00019 -3.13910 D7 0.50745 0.00000 -0.00441 -0.00122 -0.00565 0.50180 D8 0.88405 0.00000 -0.00390 -0.00132 -0.00524 0.87881 D9 -0.64994 0.00000 0.00091 -0.00059 0.00033 -0.64961 D10 2.49165 0.00000 0.00118 -0.00062 0.00057 2.49222 D11 -0.14479 0.00000 -0.00339 -0.00189 -0.00527 -0.15006 D12 0.23180 0.00000 -0.00288 -0.00199 -0.00486 0.22694 D13 -0.82941 0.00000 0.00053 -0.00106 -0.00053 -0.82994 D14 2.31218 0.00000 0.00080 -0.00110 -0.00029 2.31189 D15 -0.32426 -0.00001 -0.00377 -0.00237 -0.00613 -0.33039 D16 0.05234 0.00000 -0.00326 -0.00246 -0.00572 0.04662 D17 3.08452 -0.00001 0.00333 0.00317 0.00645 3.09097 D18 -0.61622 -0.00002 0.00169 0.00142 0.00305 -0.61317 D19 -1.66499 0.00002 0.00269 0.00387 0.00662 -1.65837 D20 0.91746 0.00001 0.00104 0.00212 0.00322 0.92068 D21 0.82984 0.00001 0.00424 0.00312 0.00737 0.83722 D22 -2.87089 0.00000 0.00260 0.00137 0.00397 -2.86692 D23 -2.77910 0.00001 0.00420 0.00221 0.00642 -2.77268 D24 -0.60810 0.00000 0.00398 0.00182 0.00579 -0.60232 D25 -1.30879 0.00000 -0.00299 0.00268 -0.00033 -1.30912 D26 0.86221 0.00000 -0.00321 0.00229 -0.00096 0.86125 D27 0.78791 0.00000 0.00041 0.00125 0.00168 0.78959 D28 2.95891 0.00000 0.00019 0.00087 0.00104 2.95996 D29 1.11664 0.00000 -0.00061 -0.00167 -0.00231 1.11433 D30 -1.42099 0.00000 -0.00219 -0.00112 -0.00330 -1.42430 D31 1.73135 0.00000 -0.00223 -0.00113 -0.00336 1.72799 D32 -1.80819 0.00000 0.00004 0.00078 0.00082 -1.80737 D33 1.34942 0.00000 0.00010 0.00079 0.00089 1.35031 D34 3.12992 0.00000 0.00008 0.00002 0.00011 3.13002 D35 0.00434 0.00000 0.00015 0.00003 0.00018 0.00452 D36 0.00013 0.00000 0.00004 0.00001 0.00005 0.00018 D37 -3.12544 0.00000 0.00010 0.00002 0.00012 -3.12532 D38 2.35589 0.00000 -0.00110 -0.00028 -0.00137 2.35453 D39 -0.79854 0.00000 -0.00103 -0.00027 -0.00129 -0.79983 D40 -0.77071 0.00000 -0.00104 -0.00027 -0.00130 -0.77201 D41 2.35805 0.00000 -0.00098 -0.00026 -0.00122 2.35682 D42 -0.62572 0.00000 -0.00235 -0.00208 -0.00442 -0.63014 D43 0.00354 0.00000 0.00017 -0.00011 0.00008 0.00362 D44 -3.13009 0.00000 -0.00012 0.00000 -0.00011 -3.13020 D45 2.50215 0.00000 -0.00228 -0.00206 -0.00434 2.49781 D46 3.13141 0.00000 0.00024 -0.00009 0.00016 3.13157 D47 -0.00222 0.00000 -0.00005 0.00002 -0.00003 -0.00225 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.013310 0.001800 NO RMS Displacement 0.003596 0.001200 NO Predicted change in Energy=-1.497169D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726165 0.699665 -0.462763 2 1 0 -3.723844 1.044109 -0.227210 3 1 0 -2.134781 1.440745 -0.984182 4 6 0 -2.273191 -0.507702 -0.148378 5 1 0 -1.272744 -0.850466 -0.386167 6 1 0 -2.863197 -1.250570 0.370675 7 6 0 1.165816 -1.614433 0.555002 8 1 0 0.822336 -1.320576 1.537480 9 1 0 1.068143 -2.673658 0.367732 10 6 0 1.671654 -0.757641 -0.332764 11 1 0 2.019840 -1.090894 -1.314718 12 6 0 1.831038 0.684267 -0.089411 13 1 0 2.797716 1.089545 -0.401857 14 6 0 0.891112 1.460975 0.449913 15 1 0 -0.079142 1.095870 0.761961 16 1 0 1.020216 2.520893 0.612753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081429 0.000000 3 H 1.082042 1.804286 0.000000 4 C 1.327313 2.125730 2.124659 0.000000 5 H 2.126313 3.102028 2.519996 1.083939 0.000000 6 H 2.125280 2.522644 3.099905 1.081377 1.806221 7 C 4.640950 5.620363 4.753646 3.680539 2.723237 8 H 4.546889 5.419743 4.767412 3.617342 2.882842 9 H 5.144492 6.094168 5.386530 4.015251 3.061395 10 C 4.634809 5.689362 4.443669 3.957052 2.946344 11 H 5.143588 6.223409 4.876405 4.486710 3.429449 12 C 4.572497 5.568230 4.135286 4.274220 3.475188 13 H 5.537959 6.524057 4.979154 5.322551 4.509161 14 C 3.807527 4.682957 3.348591 3.774447 3.274761 15 H 2.943409 3.776902 2.719119 2.866010 2.555604 16 H 4.302207 5.039101 3.697422 4.538529 4.197806 6 7 8 9 10 6 H 0.000000 7 C 4.049608 0.000000 8 H 3.866456 1.081477 0.000000 9 H 4.180983 1.080077 1.805426 0.000000 10 C 4.615482 1.333451 2.129800 2.127449 0.000000 11 H 5.168181 2.121156 3.101903 2.498301 1.093858 12 C 5.098148 2.478268 2.771940 3.473708 1.470960 13 H 6.174050 3.300026 3.670401 4.212527 2.164460 14 C 4.631802 3.089440 2.987400 4.139237 2.478727 15 H 3.661946 2.989732 2.693196 3.959927 2.774745 16 H 5.418804 4.138291 3.956155 5.200547 3.473782 11 12 13 14 15 11 H 0.000000 12 C 2.165230 0.000000 13 H 2.488518 1.093774 0.000000 14 C 3.301512 1.333269 2.120994 0.000000 15 H 3.674270 2.131440 3.103357 1.082620 0.000000 16 H 4.214190 2.126890 2.497539 1.080098 1.805974 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 -2.834948 0.421775 -0.226598 2 1 0 -3.841195 0.648292 0.098437 3 1 0 -2.367246 1.240674 -0.757137 4 6 0 -2.235172 -0.740736 -0.001662 5 1 0 -1.226533 -0.965204 -0.329056 6 1 0 -2.701510 -1.561177 0.526337 7 6 0 1.345332 -1.497117 0.391084 8 1 0 1.052239 -1.278080 1.408783 9 1 0 1.343932 -2.553114 0.164290 10 6 0 1.687077 -0.558984 -0.492777 11 1 0 1.988979 -0.816678 -1.512078 12 6 0 1.714257 0.881790 -0.197561 13 1 0 2.605589 1.399654 -0.563192 14 6 0 0.744377 1.532828 0.445158 15 1 0 -0.154714 1.054509 0.812465 16 1 0 0.774924 2.593784 0.645287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3595130 1.6156067 1.2668325 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 130.6771426476 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000225 -0.000158 -0.000728 Ang= -0.09 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) = 0.705864196919E-01 A.U. after 9 cycles NFock= 8 Conv=0.10D-07 -V/T= 1.0034 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 -0.000016916 0.000066348 -0.000028387 2 1 -0.000012601 -0.000040422 0.000019423 3 1 0.000027961 -0.000016798 -0.000008355 4 6 -0.000007062 -0.000006597 -0.000003796 5 1 -0.000002824 -0.000020273 0.000021248 6 1 0.000010732 0.000004353 -0.000001706 7 6 -0.000019174 -0.000012095 -0.000000282 8 1 -0.000000822 -0.000000902 -0.000014359 9 1 0.000003412 0.000006315 -0.000005428 10 6 -0.000010849 0.000030032 0.000026964 11 1 0.000001741 0.000006734 0.000005493 12 6 -0.000034378 0.000040804 0.000000664 13 1 -0.000008351 0.000002866 -0.000004598 14 6 0.000030374 -0.000069385 0.000007457 15 1 0.000033631 0.000019129 -0.000000778 16 1 0.000005127 -0.000010107 -0.000013559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069385 RMS 0.000021933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074418 RMS 0.000011126 Search for a local minimum. Step number 87 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 DE= -2.04D-07 DEPred=-1.50D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.08D-02 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 ITU= 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 1 ITU= 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00006 0.00025 0.00033 0.00061 Eigenvalues --- 0.00095 0.00363 0.01061 0.01175 0.01307 Eigenvalues --- 0.01555 0.01671 0.01868 0.01944 0.02332 Eigenvalues --- 0.02807 0.03213 0.03544 0.03677 0.03995 Eigenvalues --- 0.04209 0.05328 0.06297 0.07600 0.08194 Eigenvalues --- 0.10575 0.10765 0.12043 0.19592 0.23046 Eigenvalues --- 0.25486 0.26304 0.27049 0.27151 0.27368 Eigenvalues --- 0.27470 0.27763 0.28604 0.42552 0.72794 Eigenvalues --- 0.78910 0.89373 Eigenvalue 1 is 2.02D-05 Eigenvector: R10 R9 D28 D27 D20 1 -0.55712 -0.34957 0.21408 0.18984 0.17943 D10 D9 D26 A23 D29 1 -0.16842 -0.16720 0.15825 0.15637 -0.14278 Eigenvalue 2 is 6.16D-05 Eigenvector: R10 D25 D26 D23 D24 1 -0.29280 -0.29253 -0.28915 -0.23690 -0.23351 D20 D19 R9 D18 D17 1 -0.21772 -0.21411 -0.19336 -0.18093 -0.17732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 87 86 85 84 83 RFO step: Lambda=-2.38933713D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.58112 0.03589 -1.05090 0.45867 -0.02477 Iteration 1 RMS(Cart)= 0.00380239 RMS(Int)= 0.00001507 Iteration 2 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000915 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04361 0.00000 -0.00001 0.00000 -0.00001 2.04359 R2 2.04476 0.00001 0.00001 0.00001 0.00002 2.04478 R3 2.50826 0.00000 -0.00003 0.00001 -0.00003 2.50823 R4 7.19518 0.00000 -0.00143 -0.00212 -0.00354 7.19165 R5 5.56224 0.00002 -0.00002 -0.00125 -0.00128 5.56096 R6 2.04835 0.00000 0.00001 0.00000 0.00001 2.04836 R7 2.04351 -0.00001 0.00001 -0.00001 0.00000 2.04351 R8 6.95521 -0.00002 0.00099 0.00186 0.00285 6.95806 R9 6.83579 0.00000 -0.00057 0.00219 0.00162 6.83740 R10 7.30654 -0.00001 -0.00239 0.00468 0.00229 7.30883 R11 2.04370 -0.00001 0.00010 -0.00011 0.00000 2.04369 R12 2.04105 -0.00001 0.00001 0.00000 0.00000 2.04105 R13 2.51986 0.00000 -0.00002 0.00000 -0.00002 2.51984 R14 2.06709 -0.00001 -0.00001 0.00000 -0.00001 2.06709 R15 2.77971 -0.00002 0.00009 -0.00002 0.00008 2.77979 R16 2.06693 -0.00001 0.00001 0.00000 0.00001 2.06694 R17 2.51951 -0.00007 0.00006 -0.00002 0.00005 2.51956 R18 2.04586 -0.00002 -0.00005 0.00001 -0.00006 2.04580 R19 2.04109 -0.00001 0.00000 0.00000 0.00000 2.04109 A1 1.97255 0.00003 0.00009 0.00005 0.00012 1.97268 A2 2.15673 -0.00002 -0.00003 -0.00002 -0.00003 2.15670 A3 2.43497 0.00001 -0.00095 -0.00109 -0.00202 2.43295 A4 2.34082 0.00001 -0.00072 -0.00070 -0.00141 2.33941 A5 2.15390 -0.00001 -0.00007 -0.00003 -0.00009 2.15381 A6 0.99956 -0.00001 0.00213 -0.00024 0.00190 1.00146 A7 1.17754 -0.00001 0.00281 0.00025 0.00306 1.18060 A8 1.37034 0.00000 -0.00114 0.00082 -0.00034 1.37000 A9 1.28386 0.00001 -0.00202 0.00024 -0.00180 1.28205 A10 2.15396 0.00000 -0.00031 -0.00004 -0.00036 2.15360 A11 2.15601 0.00001 0.00016 -0.00006 0.00012 2.15613 A12 2.26226 -0.00001 0.00059 -0.00140 -0.00083 2.26143 A13 2.22287 -0.00001 0.00237 -0.00017 0.00219 2.22506 A14 1.97322 0.00000 0.00015 0.00009 0.00024 1.97345 A15 0.41388 0.00000 -0.00170 -0.00184 -0.00353 0.41035 A16 0.70956 -0.00001 -0.00166 -0.00183 -0.00348 0.70608 A17 1.78391 0.00000 0.00014 0.00201 0.00215 1.78606 A18 1.74900 0.00000 0.00100 0.00013 0.00114 1.75013 A19 1.60481 -0.00001 -0.00028 -0.00024 -0.00052 1.60429 A20 1.97715 0.00000 0.00003 0.00002 0.00006 1.97721 A21 2.15401 -0.00001 -0.00003 -0.00003 -0.00007 2.15394 A22 2.15197 0.00001 -0.00001 0.00001 0.00001 2.15198 A23 1.60431 -0.00001 0.00180 0.00049 0.00228 1.60659 A24 2.12075 0.00000 0.00008 0.00000 0.00008 2.12083 A25 2.16616 0.00002 -0.00018 0.00003 -0.00014 2.16602 A26 1.99617 -0.00001 0.00009 -0.00003 0.00006 1.99623 A27 1.99513 0.00001 -0.00010 0.00001 -0.00009 1.99504 A28 2.16710 0.00000 0.00013 -0.00002 0.00012 2.16722 A29 2.12088 0.00000 -0.00003 0.00002 -0.00002 2.12086 A30 2.04464 0.00000 -0.00020 -0.00038 -0.00058 2.04405 A31 1.92400 0.00000 -0.00032 0.00006 -0.00025 1.92376 A32 2.15548 0.00001 0.00002 -0.00002 0.00000 2.15549 A33 2.15124 -0.00001 0.00009 -0.00002 0.00007 2.15131 A34 1.97644 0.00000 -0.00011 0.00005 -0.00007 1.97637 D1 3.14108 0.00000 0.00001 0.00011 0.00012 3.14120 D2 -0.00027 0.00000 0.00022 0.00002 0.00024 -0.00003 D3 -2.64255 0.00000 -0.00245 -0.00212 -0.00456 -2.64711 D4 -2.26555 -0.00001 -0.00170 -0.00228 -0.00400 -2.26955 D5 0.00225 0.00001 -0.00006 0.00010 0.00004 0.00229 D6 -3.13910 0.00000 0.00015 0.00002 0.00016 -3.13894 D7 0.50180 0.00000 -0.00252 -0.00212 -0.00464 0.49716 D8 0.87881 0.00000 -0.00178 -0.00229 -0.00408 0.87472 D9 -0.64961 0.00001 -0.00219 -0.00065 -0.00283 -0.65244 D10 2.49222 0.00000 -0.00198 -0.00073 -0.00271 2.48951 D11 -0.15006 0.00000 -0.00464 -0.00287 -0.00751 -0.15757 D12 0.22694 0.00000 -0.00390 -0.00304 -0.00695 0.21999 D13 -0.82994 0.00001 -0.00215 -0.00060 -0.00274 -0.83267 D14 2.31189 0.00000 -0.00194 -0.00068 -0.00261 2.30928 D15 -0.33039 0.00000 -0.00460 -0.00283 -0.00742 -0.33780 D16 0.04662 0.00000 -0.00386 -0.00299 -0.00686 0.03976 D17 3.09097 -0.00001 0.00250 0.00353 0.00602 3.09698 D18 -0.61317 -0.00002 0.00191 0.00299 0.00488 -0.60829 D19 -1.65837 0.00002 0.00578 0.00407 0.00987 -1.64851 D20 0.92068 0.00000 0.00518 0.00354 0.00873 0.92941 D21 0.83722 0.00001 0.00470 0.00320 0.00791 0.84513 D22 -2.86692 0.00000 0.00410 0.00267 0.00678 -2.86014 D23 -2.77268 0.00001 0.00624 0.00394 0.01017 -2.76252 D24 -0.60232 0.00001 0.00634 0.00391 0.01024 -0.59207 D25 -1.30912 0.00001 0.00214 0.00520 0.00735 -1.30177 D26 0.86125 0.00001 0.00225 0.00517 0.00742 0.86867 D27 0.78959 0.00000 0.00401 0.00239 0.00640 0.79599 D28 2.95996 0.00001 0.00411 0.00236 0.00647 2.96643 D29 1.11433 0.00000 -0.00365 -0.00271 -0.00638 1.10795 D30 -1.42430 0.00000 -0.00116 -0.00077 -0.00194 -1.42624 D31 1.72799 0.00000 -0.00121 -0.00068 -0.00191 1.72608 D32 -1.80737 0.00000 -0.00101 0.00003 -0.00097 -1.80834 D33 1.35031 0.00000 -0.00096 0.00003 -0.00093 1.34938 D34 3.13002 0.00000 0.00008 -0.00006 0.00002 3.13005 D35 0.00452 0.00000 0.00012 -0.00006 0.00006 0.00458 D36 0.00018 0.00000 0.00003 0.00003 0.00005 0.00024 D37 -3.12532 0.00000 0.00007 0.00003 0.00010 -3.12523 D38 2.35453 0.00000 -0.00041 -0.00056 -0.00096 2.35357 D39 -0.79983 0.00000 -0.00035 -0.00058 -0.00093 -0.80076 D40 -0.77201 0.00000 -0.00036 -0.00056 -0.00092 -0.77293 D41 2.35682 0.00000 -0.00031 -0.00058 -0.00089 2.35593 D42 -0.63014 -0.00001 -0.00092 -0.00059 -0.00151 -0.63165 D43 0.00362 0.00000 0.00011 -0.00002 0.00009 0.00372 D44 -3.13020 0.00000 -0.00008 0.00002 -0.00006 -3.13026 D45 2.49781 -0.00001 -0.00086 -0.00062 -0.00148 2.49633 D46 3.13157 0.00000 0.00017 -0.00005 0.00012 3.13169 D47 -0.00225 0.00000 -0.00002 -0.00001 -0.00003 -0.00228 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.016130 0.001800 NO RMS Displacement 0.003804 0.001200 NO Predicted change in Energy=-1.308385D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724668 0.699577 -0.466130 2 1 0 -3.721707 1.047233 -0.232627 3 1 0 -2.131898 1.436312 -0.992131 4 6 0 -2.273833 -0.506610 -0.144297 5 1 0 -1.273904 -0.852253 -0.380110 6 1 0 -2.865089 -1.245347 0.379211 7 6 0 1.167361 -1.615435 0.552941 8 1 0 0.824663 -1.323156 1.536161 9 1 0 1.070467 -2.674497 0.364349 10 6 0 1.671496 -0.756980 -0.334174 11 1 0 2.018958 -1.088491 -1.316970 12 6 0 1.829832 0.684742 -0.088794 13 1 0 2.796202 1.091096 -0.400821 14 6 0 0.889478 1.460111 0.451773 15 1 0 -0.080426 1.093945 0.763556 16 1 0 1.017875 2.519883 0.616130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081423 0.000000 3 H 1.082050 1.804361 0.000000 4 C 1.327296 2.125693 2.124597 0.000000 5 H 2.126098 3.101861 2.519575 1.083944 0.000000 6 H 2.125335 2.522710 3.099910 1.081378 1.806367 7 C 4.641732 5.622269 4.752423 3.682044 2.722647 8 H 4.549546 5.423729 4.769505 3.618198 2.880594 9 H 5.145593 6.096933 5.384602 4.017810 3.061187 10 C 4.633058 5.687894 4.439510 3.957822 2.947299 11 H 5.140341 6.220318 4.869267 4.487962 3.431684 12 C 4.570129 5.565220 4.132334 4.273460 3.475687 13 H 5.535120 6.520226 4.975439 5.322003 4.510299 14 C 3.805655 4.679947 3.348752 3.772244 3.274031 15 H 2.942732 3.775379 2.721799 2.863041 2.553439 16 H 4.300166 5.035148 3.698878 4.535774 4.197147 6 7 8 9 10 6 H 0.000000 7 C 4.053123 0.000000 8 H 3.867668 1.081476 0.000000 9 H 4.187039 1.080078 1.805460 0.000000 10 C 4.618228 1.333443 2.129750 2.127450 0.000000 11 H 5.172577 2.121192 3.101897 2.498376 1.093854 12 C 5.097702 2.478206 2.771732 3.473681 1.471001 13 H 6.173948 3.299711 3.669806 4.212284 2.164438 14 C 4.628341 3.089730 2.987753 4.139490 2.478862 15 H 3.657097 2.990330 2.694157 3.960439 2.774918 16 H 5.413917 4.138501 3.956353 5.200744 3.473921 11 12 13 14 15 11 H 0.000000 12 C 2.165304 0.000000 13 H 2.488783 1.093780 0.000000 14 C 3.301447 1.333295 2.121010 0.000000 15 H 3.674103 2.131440 3.103348 1.082589 0.000000 16 H 4.214191 2.126954 2.497612 1.080100 1.805906 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 -2.833879 0.420369 -0.230143 2 1 0 -3.840129 0.649656 0.092912 3 1 0 -2.365150 1.235536 -0.765519 4 6 0 -2.235115 -0.741140 0.002436 5 1 0 -1.226395 -0.968031 -0.323046 6 1 0 -2.702332 -1.558042 0.535126 7 6 0 1.347695 -1.497147 0.388926 8 1 0 1.055443 -1.279795 1.407227 9 1 0 1.347544 -2.552849 0.160752 10 6 0 1.687139 -0.557370 -0.494061 11 1 0 1.988254 -0.813200 -1.514060 12 6 0 1.712646 0.883044 -0.196738 13 1 0 2.603316 1.402430 -0.561842 14 6 0 0.742194 1.532112 0.447163 15 1 0 -0.156207 1.052281 0.814094 16 1 0 0.771575 2.592805 0.648861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3592056 1.6159354 1.2673611 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 130.6810814175 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000155 -0.000011 -0.000298 Ang= -0.04 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) = 0.705862037709E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0034 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 -0.000038435 0.000087820 -0.000023463 2 1 -0.000016223 -0.000033453 0.000012350 3 1 0.000021527 -0.000010375 -0.000004193 4 6 0.000012647 -0.000022206 -0.000015009 5 1 -0.000003010 -0.000050075 0.000028349 6 1 0.000019845 0.000011220 -0.000001381 7 6 -0.000020470 -0.000017569 -0.000000059 8 1 -0.000001994 -0.000006447 -0.000011291 9 1 0.000001639 0.000007638 -0.000004050 10 6 -0.000017445 0.000064985 0.000039250 11 1 0.000001076 0.000010922 0.000008654 12 6 -0.000049891 0.000054828 0.000000231 13 1 -0.000011557 0.000004505 -0.000005576 14 6 0.000073320 -0.000102546 -0.000001821 15 1 0.000017713 0.000013761 -0.000001263 16 1 0.000011257 -0.000013007 -0.000020729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102546 RMS 0.000031168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115891 RMS 0.000016457 Search for a local minimum. Step number 88 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 DE= -2.16D-07 DEPred=-1.31D-07 R= 1.65D+00 Trust test= 1.65D+00 RLast= 3.47D-02 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 1 ITU= 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00005 0.00021 0.00031 0.00057 Eigenvalues --- 0.00095 0.00282 0.01059 0.01187 0.01275 Eigenvalues --- 0.01531 0.01677 0.01869 0.01930 0.02343 Eigenvalues --- 0.02900 0.03040 0.03416 0.03751 0.03855 Eigenvalues --- 0.04204 0.05499 0.06330 0.07603 0.08186 Eigenvalues --- 0.10585 0.10763 0.12114 0.20168 0.23155 Eigenvalues --- 0.25787 0.26334 0.27049 0.27191 0.27368 Eigenvalues --- 0.27485 0.27819 0.28903 0.43183 0.74293 Eigenvalues --- 0.80080 0.93912 Eigenvalue 1 is 1.87D-05 Eigenvector: R10 R9 D28 D27 D20 1 -0.54055 -0.35123 0.22083 0.19499 0.18873 D26 D10 D9 A23 D25 1 0.18178 -0.16616 -0.16461 0.16328 0.15595 Eigenvalue 2 is 5.18D-05 Eigenvector: R10 D25 D19 D26 D23 1 -0.30008 -0.25585 -0.24808 -0.24549 -0.24047 D24 R9 D20 D21 D17 1 -0.23011 -0.21808 -0.21116 -0.20024 -0.19714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 88 87 86 85 84 RFO step: Lambda=-3.95919231D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.07956 -1.49507 -2.82604 2.43940 -0.19785 Iteration 1 RMS(Cart)= 0.00819331 RMS(Int)= 0.00006673 Iteration 2 RMS(Cart)= 0.00006540 RMS(Int)= 0.00003124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04359 0.00001 -0.00001 0.00000 -0.00001 2.04358 R2 2.04478 0.00001 0.00003 -0.00001 0.00001 2.04479 R3 2.50823 0.00004 -0.00004 0.00001 -0.00006 2.50817 R4 7.19165 0.00001 -0.00461 -0.00099 -0.00556 7.18608 R5 5.56096 0.00002 -0.00406 0.00152 -0.00255 5.55841 R6 2.04836 0.00001 0.00000 0.00000 0.00001 2.04836 R7 2.04351 -0.00001 -0.00004 0.00003 0.00000 2.04351 R8 6.95806 -0.00003 -0.00071 0.00093 0.00019 6.95825 R9 6.83740 0.00000 -0.00819 0.00488 -0.00333 6.83407 R10 7.30883 -0.00001 -0.01120 0.00731 -0.00388 7.30495 R11 2.04369 -0.00001 0.00001 0.00012 0.00016 2.04386 R12 2.04105 -0.00001 -0.00001 0.00000 0.00000 2.04105 R13 2.51984 0.00001 0.00002 0.00001 0.00003 2.51988 R14 2.06709 -0.00001 0.00000 0.00000 0.00000 2.06709 R15 2.77979 -0.00004 0.00001 0.00006 0.00009 2.77988 R16 2.06694 -0.00001 0.00002 -0.00001 0.00001 2.06695 R17 2.51956 -0.00012 0.00001 -0.00002 0.00002 2.51958 R18 2.04580 0.00000 0.00007 -0.00003 0.00003 2.04582 R19 2.04109 -0.00001 0.00001 -0.00001 0.00000 2.04109 A1 1.97268 0.00002 0.00043 -0.00006 0.00044 1.97312 A2 2.15670 -0.00001 -0.00011 -0.00004 -0.00015 2.15655 A3 2.43295 0.00002 -0.00722 -0.00009 -0.00730 2.42566 A4 2.33941 0.00001 -0.00606 -0.00014 -0.00619 2.33322 A5 2.15381 -0.00001 -0.00032 0.00009 -0.00029 2.15351 A6 1.00146 -0.00001 0.00559 -0.00040 0.00525 1.00671 A7 1.18060 -0.00001 0.00723 0.00013 0.00738 1.18799 A8 1.37000 0.00000 -0.00012 0.00037 0.00016 1.37016 A9 1.28205 0.00000 -0.00234 -0.00003 -0.00244 1.27962 A10 2.15360 0.00000 -0.00041 0.00010 -0.00041 2.15319 A11 2.15613 0.00001 0.00023 -0.00012 0.00016 2.15629 A12 2.26143 -0.00001 -0.00186 -0.00076 -0.00265 2.25879 A13 2.22506 -0.00001 0.00359 0.00012 0.00370 2.22876 A14 1.97345 -0.00001 0.00019 0.00002 0.00025 1.97370 A15 0.41035 0.00000 -0.00292 -0.00206 -0.00494 0.40541 A16 0.70608 -0.00001 -0.00239 -0.00207 -0.00448 0.70160 A17 1.78606 0.00000 0.00261 0.00163 0.00423 1.79029 A18 1.75013 0.00000 0.00146 -0.00038 0.00108 1.75121 A19 1.60429 -0.00001 0.00207 -0.00140 0.00063 1.60492 A20 1.97721 0.00000 0.00010 0.00000 0.00011 1.97732 A21 2.15394 -0.00001 -0.00002 0.00004 0.00001 2.15395 A22 2.15198 0.00001 -0.00008 -0.00004 -0.00011 2.15187 A23 1.60659 -0.00001 0.00760 -0.00165 0.00593 1.61252 A24 2.12083 0.00000 0.00007 -0.00001 0.00006 2.12089 A25 2.16602 0.00002 -0.00012 0.00004 -0.00007 2.16594 A26 1.99623 -0.00002 0.00004 -0.00002 0.00002 1.99625 A27 1.99504 0.00001 0.00001 -0.00005 -0.00003 1.99501 A28 2.16722 -0.00001 -0.00002 0.00001 -0.00002 2.16720 A29 2.12086 0.00000 0.00000 0.00004 0.00005 2.12090 A30 2.04405 0.00001 -0.00041 -0.00150 -0.00192 2.04213 A31 1.92376 0.00000 0.00020 0.00059 0.00081 1.92457 A32 2.15549 0.00002 0.00003 0.00004 0.00008 2.15556 A33 2.15131 -0.00002 0.00000 -0.00001 -0.00001 2.15130 A34 1.97637 0.00000 -0.00003 -0.00002 -0.00007 1.97630 D1 3.14120 0.00000 0.00026 -0.00009 0.00020 3.14141 D2 -0.00003 0.00000 0.00020 0.00002 0.00023 0.00020 D3 -2.64711 0.00000 -0.00352 -0.00261 -0.00607 -2.65319 D4 -2.26955 0.00000 -0.00222 -0.00267 -0.00493 -2.27448 D5 0.00229 0.00001 0.00028 -0.00020 0.00009 0.00238 D6 -3.13894 0.00000 0.00022 -0.00010 0.00012 -3.13882 D7 0.49716 0.00000 -0.00350 -0.00273 -0.00619 0.49097 D8 0.87472 0.00000 -0.00220 -0.00278 -0.00504 0.86968 D9 -0.65244 0.00002 -0.00940 0.00008 -0.00931 -0.66175 D10 2.48951 0.00001 -0.00946 0.00019 -0.00928 2.48023 D11 -0.15757 0.00001 -0.01318 -0.00244 -0.01558 -0.17316 D12 0.21999 0.00001 -0.01188 -0.00250 -0.01444 0.20554 D13 -0.83267 0.00001 -0.00860 -0.00028 -0.00887 -0.84155 D14 2.30928 0.00001 -0.00867 -0.00018 -0.00885 2.30043 D15 -0.33780 0.00001 -0.01239 -0.00281 -0.01515 -0.35295 D16 0.03976 0.00000 -0.01109 -0.00286 -0.01401 0.02575 D17 3.09698 0.00000 0.00724 0.00365 0.01091 3.10790 D18 -0.60829 -0.00002 0.00697 0.00228 0.00928 -0.59900 D19 -1.64851 0.00001 0.01960 0.00314 0.02270 -1.62581 D20 0.92941 -0.00001 0.01933 0.00177 0.02106 0.95048 D21 0.84513 0.00001 0.01258 0.00327 0.01585 0.86098 D22 -2.86014 -0.00001 0.01231 0.00191 0.01422 -2.84592 D23 -2.76252 0.00000 0.01835 0.00310 0.02142 -2.74110 D24 -0.59207 0.00001 0.01900 0.00266 0.02163 -0.57044 D25 -1.30177 0.00002 0.01832 0.00298 0.02133 -1.28044 D26 0.86867 0.00003 0.01897 0.00253 0.02154 0.89021 D27 0.79599 0.00000 0.01547 0.00114 0.01660 0.81259 D28 2.96643 0.00001 0.01612 0.00070 0.01681 2.98324 D29 1.10795 -0.00001 -0.01434 -0.00169 -0.01604 1.09190 D30 -1.42624 -0.00001 -0.00155 -0.00084 -0.00245 -1.42869 D31 1.72608 -0.00001 -0.00146 -0.00086 -0.00240 1.72367 D32 -1.80834 0.00000 -0.00305 0.00140 -0.00165 -1.80999 D33 1.34938 0.00001 -0.00298 0.00135 -0.00166 1.34772 D34 3.13005 0.00000 0.00001 0.00000 0.00001 3.13006 D35 0.00458 0.00000 0.00008 -0.00006 0.00000 0.00459 D36 0.00024 0.00000 0.00011 -0.00003 0.00007 0.00030 D37 -3.12523 0.00000 0.00018 -0.00008 0.00006 -3.12517 D38 2.35357 0.00000 -0.00037 -0.00095 -0.00131 2.35226 D39 -0.80076 0.00000 -0.00037 -0.00093 -0.00129 -0.80205 D40 -0.77293 0.00000 -0.00031 -0.00101 -0.00132 -0.77424 D41 2.35593 0.00000 -0.00031 -0.00098 -0.00130 2.35463 D42 -0.63165 -0.00002 -0.00028 -0.00150 -0.00176 -0.63341 D43 0.00372 -0.00001 -0.00005 -0.00002 -0.00007 0.00365 D44 -3.13026 0.00000 -0.00001 -0.00005 -0.00005 -3.13032 D45 2.49633 -0.00002 -0.00028 -0.00147 -0.00174 2.49459 D46 3.13169 0.00000 -0.00005 0.00001 -0.00005 3.13165 D47 -0.00228 0.00000 -0.00001 -0.00002 -0.00003 -0.00232 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.038246 0.001800 NO RMS Displacement 0.008200 0.001200 NO Predicted change in Energy=-1.197495D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720883 0.698040 -0.473057 2 1 0 -3.715517 1.053651 -0.241311 3 1 0 -2.125893 1.424327 -1.010960 4 6 0 -2.274936 -0.505736 -0.135879 5 1 0 -1.277281 -0.859066 -0.369942 6 1 0 -2.868087 -1.234416 0.399449 7 6 0 1.168426 -1.616557 0.547888 8 1 0 0.826556 -1.327791 1.532529 9 1 0 1.072337 -2.675068 0.355835 10 6 0 1.670815 -0.754742 -0.336983 11 1 0 2.017459 -1.082661 -1.321273 12 6 0 1.828137 0.686338 -0.086939 13 1 0 2.794295 1.094321 -0.397512 14 6 0 0.887158 1.459310 0.455987 15 1 0 -0.082592 1.091549 0.766417 16 1 0 1.014813 2.518628 0.623817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081417 0.000000 3 H 1.082057 1.804624 0.000000 4 C 1.327265 2.125578 2.124412 0.000000 5 H 2.125840 3.101617 2.518915 1.083947 0.000000 6 H 2.125399 2.522690 3.099843 1.081379 1.806520 7 C 4.639657 5.621899 4.746527 3.682146 2.719869 8 H 4.550900 5.426620 4.770791 3.616436 2.874931 9 H 5.143290 6.097826 5.376043 4.018957 3.057012 10 C 4.627754 5.682606 4.429173 3.958712 2.950126 11 H 5.132470 6.212662 4.852695 4.490284 3.436618 12 C 4.565393 5.557955 4.127081 4.273014 3.480229 13 H 5.529913 6.511813 4.969252 5.322193 4.515996 14 C 3.802711 4.672836 3.351362 3.769688 3.277472 15 H 2.941382 3.770292 2.728532 2.858641 2.554113 16 H 4.298035 5.026991 3.705945 4.532810 4.201199 6 7 8 9 10 6 H 0.000000 7 C 4.057278 0.000000 8 H 3.865615 1.081563 0.000000 9 H 4.195751 1.080076 1.805594 0.000000 10 C 4.623209 1.333461 2.129844 2.127399 0.000000 11 H 5.181938 2.121241 3.102019 2.498341 1.093855 12 C 5.097097 2.478215 2.771743 3.473663 1.471049 13 H 6.174200 3.299407 3.669289 4.212003 2.164464 14 C 4.621820 3.090067 2.988403 4.139735 2.478900 15 H 3.647433 2.991093 2.695679 3.961041 2.775017 16 H 5.404869 4.138734 3.956784 5.200923 3.473964 11 12 13 14 15 11 H 0.000000 12 C 2.165359 0.000000 13 H 2.489189 1.093785 0.000000 14 C 3.301189 1.333303 2.121049 0.000000 15 H 3.673670 2.131502 3.103420 1.082603 0.000000 16 H 4.214019 2.126960 2.497663 1.080101 1.805876 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 -2.830334 0.419520 -0.237877 2 1 0 -3.835190 0.657250 0.083391 3 1 0 -2.359124 1.224722 -0.786018 4 6 0 -2.235576 -0.740633 0.011004 5 1 0 -1.228149 -0.975686 -0.312697 6 1 0 -2.704917 -1.547920 0.556335 7 6 0 1.348416 -1.498044 0.384545 8 1 0 1.057365 -1.283708 1.403921 9 1 0 1.348668 -2.553078 0.153317 10 6 0 1.686137 -0.555584 -0.496267 11 1 0 1.986044 -0.808319 -1.517394 12 6 0 1.711162 0.884032 -0.194833 13 1 0 2.601653 1.404738 -0.558506 14 6 0 0.740507 1.530908 0.450982 15 1 0 -0.157764 1.049781 0.816574 16 1 0 0.769543 2.591023 0.655750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3574507 1.6173249 1.2688134 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 130.6921129709 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000150 0.000020 -0.000051 Ang= -0.02 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) = 0.705857484092E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0034 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 -0.000062292 0.000110305 -0.000019487 2 1 -0.000014915 -0.000011021 -0.000004621 3 1 0.000000618 0.000012688 0.000000667 4 6 0.000044105 -0.000067091 -0.000010979 5 1 -0.000005376 -0.000081247 0.000033632 6 1 0.000028410 0.000017820 -0.000003837 7 6 -0.000015973 0.000008796 0.000007679 8 1 0.000015682 -0.000019542 -0.000056506 9 1 -0.000002837 0.000006745 0.000005683 10 6 -0.000030389 0.000081652 0.000072854 11 1 -0.000000239 0.000012941 0.000013946 12 6 -0.000066944 0.000039692 0.000002649 13 1 -0.000017250 0.000002745 -0.000003577 14 6 0.000091863 -0.000112991 -0.000007751 15 1 0.000023556 0.000010648 -0.000006851 16 1 0.000011980 -0.000012141 -0.000023502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112991 RMS 0.000040617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137700 RMS 0.000023092 Search for a local minimum. Step number 89 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 DE= -4.55D-07 DEPred=-1.20D-07 R= 3.80D+00 Trust test= 3.80D+00 RLast= 7.75D-02 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 1 ITU= 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00004 0.00019 0.00034 0.00057 Eigenvalues --- 0.00097 0.00213 0.01063 0.01197 0.01249 Eigenvalues --- 0.01513 0.01680 0.01868 0.01904 0.02353 Eigenvalues --- 0.02633 0.02996 0.03376 0.03721 0.03975 Eigenvalues --- 0.04390 0.05689 0.06333 0.07615 0.08147 Eigenvalues --- 0.10589 0.10741 0.11483 0.20239 0.23597 Eigenvalues --- 0.26042 0.26320 0.27054 0.27233 0.27367 Eigenvalues --- 0.27485 0.27870 0.29569 0.43407 0.76788 Eigenvalues --- 0.81786 0.93076 Eigenvalue 1 is 2.04D-05 Eigenvector: R10 R9 D28 D27 D20 1 -0.54339 -0.34471 0.22045 0.19637 0.18673 D26 D10 D9 A23 D29 1 0.17295 -0.16971 -0.16786 0.15644 -0.15047 Eigenvalue 2 is 3.55D-05 Eigenvector: R10 D25 D26 D19 D23 1 -0.29665 -0.29171 -0.28643 -0.24250 -0.23162 D24 D17 D20 D21 D12 1 -0.22634 -0.21112 -0.20674 -0.19600 0.18201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 89 88 87 86 85 RFO step: Lambda=-6.49102616D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.60585 0.18739 -1.20528 -0.41057 0.82261 Iteration 1 RMS(Cart)= 0.00755211 RMS(Int)= 0.00006969 Iteration 2 RMS(Cart)= 0.00005848 RMS(Int)= 0.00004326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04358 0.00001 0.00000 -0.00001 0.00000 2.04358 R2 2.04479 0.00001 0.00001 0.00001 0.00002 2.04481 R3 2.50817 0.00010 -0.00002 0.00004 -0.00002 2.50815 R4 7.18608 0.00001 -0.00188 -0.00344 -0.00527 7.18082 R5 5.55841 0.00002 -0.00440 0.00149 -0.00293 5.55548 R6 2.04836 0.00001 -0.00001 0.00000 -0.00001 2.04835 R7 2.04351 -0.00002 0.00000 -0.00003 0.00000 2.04351 R8 6.95825 -0.00003 -0.00440 0.00331 -0.00114 6.95711 R9 6.83407 0.00000 -0.01391 0.00708 -0.00687 6.82721 R10 7.30495 -0.00001 -0.01679 0.01263 -0.00415 7.30080 R11 2.04386 -0.00006 0.00003 -0.00013 -0.00004 2.04381 R12 2.04105 -0.00001 -0.00001 0.00000 -0.00001 2.04104 R13 2.51988 -0.00001 0.00004 -0.00004 0.00000 2.51988 R14 2.06709 -0.00002 0.00001 0.00000 0.00001 2.06710 R15 2.77988 -0.00006 0.00000 -0.00005 -0.00002 2.77986 R16 2.06695 -0.00001 0.00000 0.00000 0.00000 2.06696 R17 2.51958 -0.00014 -0.00003 -0.00001 0.00001 2.51958 R18 2.04582 -0.00001 0.00002 0.00007 0.00008 2.04590 R19 2.04109 -0.00001 0.00000 0.00000 0.00000 2.04110 A1 1.97312 0.00000 0.00051 -0.00016 0.00044 1.97356 A2 2.15655 0.00000 -0.00024 0.00009 -0.00017 2.15639 A3 2.42566 0.00002 -0.00833 0.00049 -0.00782 2.41784 A4 2.33322 0.00001 -0.00713 0.00053 -0.00659 2.32664 A5 2.15351 -0.00001 -0.00027 0.00008 -0.00027 2.15324 A6 1.00671 0.00000 0.00518 -0.00173 0.00356 1.01027 A7 1.18799 0.00000 0.00601 -0.00063 0.00541 1.19339 A8 1.37016 -0.00002 0.00092 0.00108 0.00190 1.37206 A9 1.27962 -0.00001 -0.00050 0.00024 -0.00034 1.27928 A10 2.15319 0.00000 -0.00019 0.00006 -0.00027 2.15292 A11 2.15629 0.00001 0.00006 -0.00003 0.00011 2.15641 A12 2.25879 -0.00001 -0.00267 -0.00184 -0.00454 2.25425 A13 2.22876 -0.00001 0.00217 -0.00103 0.00114 2.22990 A14 1.97370 -0.00001 0.00013 -0.00003 0.00016 1.97386 A15 0.40541 0.00000 -0.00107 -0.00315 -0.00415 0.40126 A16 0.70160 -0.00001 -0.00034 -0.00330 -0.00368 0.69792 A17 1.79029 0.00000 0.00264 0.00290 0.00552 1.79581 A18 1.75121 0.00000 0.00028 0.00020 0.00048 1.75169 A19 1.60492 -0.00002 0.00409 -0.00193 0.00213 1.60706 A20 1.97732 -0.00001 0.00009 -0.00003 0.00007 1.97739 A21 2.15395 -0.00001 0.00003 -0.00007 -0.00006 2.15389 A22 2.15187 0.00002 -0.00011 0.00010 -0.00001 2.15185 A23 1.61252 -0.00001 0.00858 -0.00190 0.00664 1.61916 A24 2.12089 -0.00001 -0.00003 0.00002 -0.00001 2.12088 A25 2.16594 0.00003 0.00008 -0.00006 0.00003 2.16597 A26 1.99625 -0.00002 -0.00005 0.00004 -0.00002 1.99623 A27 1.99501 0.00001 0.00005 -0.00001 0.00005 1.99506 A28 2.16720 0.00000 -0.00008 0.00002 -0.00006 2.16714 A29 2.12090 -0.00001 0.00003 -0.00002 0.00001 2.12092 A30 2.04213 0.00002 -0.00019 -0.00172 -0.00191 2.04022 A31 1.92457 -0.00001 0.00121 -0.00020 0.00105 1.92562 A32 2.15556 0.00002 0.00006 0.00000 0.00008 2.15564 A33 2.15130 -0.00002 -0.00006 -0.00002 -0.00007 2.15123 A34 1.97630 0.00000 0.00000 0.00002 0.00000 1.97629 D1 3.14141 0.00000 0.00019 -0.00010 0.00013 3.14154 D2 0.00020 0.00000 0.00002 -0.00005 0.00000 0.00020 D3 -2.65319 0.00000 -0.00094 -0.00391 -0.00476 -2.65795 D4 -2.27448 -0.00001 0.00010 -0.00451 -0.00447 -2.27896 D5 0.00238 0.00001 0.00019 -0.00007 0.00014 0.00252 D6 -3.13882 0.00000 0.00003 -0.00002 0.00000 -3.13882 D7 0.49097 0.00001 -0.00093 -0.00388 -0.00475 0.48622 D8 0.86968 -0.00001 0.00010 -0.00449 -0.00447 0.86521 D9 -0.66175 0.00002 -0.01011 0.00147 -0.00862 -0.67037 D10 2.48023 0.00001 -0.01027 0.00152 -0.00875 2.47147 D11 -0.17316 0.00001 -0.01123 -0.00234 -0.01351 -0.18667 D12 0.20554 0.00000 -0.01020 -0.00295 -0.01322 0.19232 D13 -0.84155 0.00001 -0.00884 0.00071 -0.00811 -0.84966 D14 2.30043 0.00001 -0.00901 0.00076 -0.00825 2.29219 D15 -0.35295 0.00001 -0.00997 -0.00310 -0.01300 -0.36596 D16 0.02575 0.00000 -0.00893 -0.00371 -0.01272 0.01303 D17 3.10790 0.00000 0.00464 0.00632 0.01102 3.11891 D18 -0.59900 -0.00002 0.00617 0.00342 0.00963 -0.58937 D19 -1.62581 0.00000 0.01725 0.00372 0.02092 -1.60489 D20 0.95048 -0.00002 0.01877 0.00081 0.01953 0.97000 D21 0.86098 0.00001 0.00948 0.00444 0.01394 0.87492 D22 -2.84592 -0.00001 0.01100 0.00153 0.01255 -2.83337 D23 -2.74110 -0.00001 0.01616 0.00236 0.01847 -2.72263 D24 -0.57044 0.00001 0.01708 0.00202 0.01906 -0.55138 D25 -1.28044 0.00003 0.02075 0.00357 0.02437 -1.25608 D26 0.89021 0.00004 0.02167 0.00324 0.02496 0.91517 D27 0.81259 0.00000 0.01559 -0.00053 0.01506 0.82765 D28 2.98324 0.00002 0.01651 -0.00086 0.01565 2.99890 D29 1.09190 -0.00001 -0.01421 -0.00056 -0.01478 1.07712 D30 -1.42869 -0.00001 0.00035 -0.00156 -0.00129 -1.42999 D31 1.72367 -0.00001 0.00046 -0.00159 -0.00124 1.72244 D32 -1.80999 0.00000 -0.00306 0.00111 -0.00196 -1.81195 D33 1.34772 0.00001 -0.00309 0.00116 -0.00197 1.34575 D34 3.13006 -0.00001 -0.00006 0.00007 0.00002 3.13008 D35 0.00459 0.00000 -0.00009 0.00012 0.00001 0.00459 D36 0.00030 -0.00001 0.00005 0.00005 0.00008 0.00038 D37 -3.12517 0.00000 0.00003 0.00010 0.00007 -3.12510 D38 2.35226 -0.00001 0.00012 0.00014 0.00028 2.35254 D39 -0.80205 -0.00001 0.00008 0.00017 0.00026 -0.80179 D40 -0.77424 0.00000 0.00009 0.00018 0.00027 -0.77398 D41 2.35463 0.00000 0.00006 0.00022 0.00025 2.35488 D42 -0.63341 -0.00002 0.00220 -0.00351 -0.00128 -0.63468 D43 0.00365 -0.00001 -0.00012 -0.00003 -0.00013 0.00351 D44 -3.13032 -0.00001 0.00004 -0.00001 0.00004 -3.13028 D45 2.49459 -0.00002 0.00216 -0.00347 -0.00130 2.49330 D46 3.13165 -0.00001 -0.00016 0.00001 -0.00015 3.13149 D47 -0.00232 0.00000 0.00000 0.00002 0.00002 -0.00230 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.033922 0.001800 NO RMS Displacement 0.007560 0.001200 NO Predicted change in Energy=-2.076281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.716703 0.696016 -0.478626 2 1 0 -3.708603 1.060091 -0.248311 3 1 0 -2.118765 1.412094 -1.026873 4 6 0 -2.276876 -0.506239 -0.128279 5 1 0 -1.281892 -0.867937 -0.360894 6 1 0 -2.872672 -1.225017 0.417400 7 6 0 1.168430 -1.616776 0.542800 8 1 0 0.826125 -1.330918 1.528113 9 1 0 1.073028 -2.674796 0.347742 10 6 0 1.670624 -0.752196 -0.339482 11 1 0 2.017731 -1.077159 -1.324595 12 6 0 1.827112 0.688250 -0.085362 13 1 0 2.793028 1.097714 -0.394735 14 6 0 0.885613 1.459082 0.459709 15 1 0 -0.084027 1.089916 0.768960 16 1 0 1.012654 2.518003 0.630500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081416 0.000000 3 H 1.082068 1.804896 0.000000 4 C 1.327256 2.125474 2.124258 0.000000 5 H 2.125675 3.101434 2.518417 1.083941 0.000000 6 H 2.125454 2.522631 3.099782 1.081378 1.806607 7 C 4.635362 5.619336 4.737466 3.681545 2.716893 8 H 4.548307 5.425529 4.767016 3.612802 2.868176 9 H 5.138805 6.096610 5.364678 4.018842 3.051648 10 C 4.622264 5.677040 4.417706 3.960790 2.954862 11 H 5.125884 6.206217 4.836902 4.494527 3.443836 12 C 4.560808 5.550582 4.120720 4.274501 3.487626 13 H 5.524992 6.503389 4.962273 5.324246 4.524368 14 C 3.799924 4.665545 3.352376 3.769557 3.284279 15 H 2.939832 3.764743 2.732943 2.856806 2.558249 16 H 4.296266 5.018773 3.711564 4.532416 4.208609 6 7 8 9 10 6 H 0.000000 7 C 4.061983 0.000000 8 H 3.863417 1.081540 0.000000 9 H 4.204195 1.080071 1.805614 0.000000 10 C 4.630115 1.333462 2.129791 2.127390 0.000000 11 H 5.193500 2.121241 3.101977 2.498323 1.093861 12 C 5.099149 2.478224 2.771699 3.473657 1.471037 13 H 6.176957 3.299507 3.669374 4.212066 2.164488 14 C 4.618537 3.089951 2.988165 4.139639 2.478851 15 H 3.641298 2.990983 2.695390 3.960966 2.775035 16 H 5.399200 4.138642 3.956602 5.200842 3.473902 11 12 13 14 15 11 H 0.000000 12 C 2.165341 0.000000 13 H 2.489136 1.093786 0.000000 14 C 3.301205 1.333306 2.121060 0.000000 15 H 3.673768 2.131584 3.103497 1.082645 0.000000 16 H 4.213996 2.126922 2.497611 1.080103 1.805910 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 -2.825878 0.420502 -0.244941 2 1 0 -3.828891 0.668107 0.074615 3 1 0 -2.350580 1.215484 -0.804376 4 6 0 -2.237466 -0.739675 0.018444 5 1 0 -1.231823 -0.984507 -0.303530 6 1 0 -2.710562 -1.537019 0.575042 7 6 0 1.346597 -1.499268 0.380777 8 1 0 1.055350 -1.287026 1.400511 9 1 0 1.346331 -2.553767 0.147139 10 6 0 1.685197 -0.555002 -0.497762 11 1 0 1.985275 -0.805594 -1.519373 12 6 0 1.711031 0.883900 -0.193062 13 1 0 2.601823 1.404966 -0.555481 14 6 0 0.740654 1.529799 0.454154 15 1 0 -0.158017 1.048381 0.818499 16 1 0 0.770280 2.589439 0.661292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3553330 1.6186891 1.2700986 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 130.7013196747 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 0.000097 0.000334 Ang= -0.04 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) = 0.705853724786E-01 A.U. after 12 cycles NFock= 11 Conv=0.18D-08 -V/T= 1.0034 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 -0.000072279 0.000102234 -0.000018792 2 1 -0.000008705 0.000011338 -0.000018782 3 1 -0.000021064 0.000032753 0.000006076 4 6 0.000065296 -0.000084784 0.000002434 5 1 -0.000006749 -0.000098305 0.000033977 6 1 0.000031319 0.000020779 -0.000009632 7 6 -0.000010060 0.000009492 0.000002398 8 1 0.000013963 -0.000022193 -0.000043606 9 1 -0.000004902 0.000005738 0.000006726 10 6 -0.000021449 0.000074368 0.000061468 11 1 -0.000001202 0.000011443 0.000015441 12 6 -0.000079634 0.000041057 0.000009397 13 1 -0.000019265 -0.000000027 -0.000000641 14 6 0.000083361 -0.000105275 -0.000013534 15 1 0.000043622 0.000012242 -0.000014065 16 1 0.000007748 -0.000010863 -0.000018866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105275 RMS 0.000041953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143702 RMS 0.000025137 Search for a local minimum. Step number 90 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 DE= -3.76D-07 DEPred=-2.08D-07 R= 1.81D+00 Trust test= 1.81D+00 RLast= 7.39D-02 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 1 ITU= 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00003 0.00019 0.00033 0.00057 Eigenvalues --- 0.00097 0.00161 0.01064 0.01188 0.01237 Eigenvalues --- 0.01504 0.01682 0.01847 0.01880 0.02335 Eigenvalues --- 0.02443 0.03044 0.03389 0.03712 0.03999 Eigenvalues --- 0.04674 0.05884 0.06278 0.07624 0.08153 Eigenvalues --- 0.10578 0.10688 0.11014 0.20354 0.23626 Eigenvalues --- 0.25906 0.26317 0.27065 0.27208 0.27372 Eigenvalues --- 0.27485 0.27905 0.28789 0.42716 0.76252 Eigenvalues --- 0.81851 0.84169 Eigenvalue 1 is 2.42D-05 Eigenvector: R10 R9 D28 D27 D20 1 -0.55355 -0.35264 0.21658 0.19083 0.17598 D10 D26 D9 A23 D29 1 -0.16494 0.16334 -0.16287 0.15904 -0.14359 Eigenvalue 2 is 3.50D-05 Eigenvector: D25 D26 R10 D19 D23 1 -0.29841 -0.29141 -0.26870 -0.25207 -0.24004 D24 D20 D17 D21 D16 1 -0.23303 -0.21306 -0.20808 -0.20296 0.18660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 90 89 88 87 86 RFO step: Lambda=-8.26958405D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.78157 -0.62733 -0.92863 0.51477 0.25963 Iteration 1 RMS(Cart)= 0.00497640 RMS(Int)= 0.00003412 Iteration 2 RMS(Cart)= 0.00002992 RMS(Int)= 0.00001463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04358 0.00001 0.00001 -0.00001 0.00001 2.04359 R2 2.04481 0.00001 0.00000 0.00000 0.00000 2.04482 R3 2.50815 0.00014 0.00001 0.00005 0.00007 2.50822 R4 7.18082 0.00001 -0.00109 -0.00079 -0.00188 7.17894 R5 5.55548 0.00003 -0.00210 0.00368 0.00158 5.55706 R6 2.04835 0.00002 -0.00002 0.00000 -0.00002 2.04834 R7 2.04351 -0.00003 0.00000 -0.00003 -0.00003 2.04348 R8 6.95711 -0.00003 -0.00445 0.00378 -0.00066 6.95645 R9 6.82721 0.00000 -0.00985 0.00883 -0.00102 6.82619 R10 7.30080 -0.00001 -0.00860 0.01449 0.00588 7.30668 R11 2.04381 -0.00005 -0.00004 -0.00003 -0.00009 2.04373 R12 2.04104 -0.00001 -0.00001 0.00001 0.00000 2.04104 R13 2.51988 -0.00001 0.00002 0.00000 0.00002 2.51990 R14 2.06710 -0.00002 0.00002 0.00000 0.00001 2.06711 R15 2.77986 -0.00005 -0.00009 0.00002 -0.00007 2.77979 R16 2.06696 -0.00002 -0.00001 0.00000 -0.00001 2.06695 R17 2.51958 -0.00014 -0.00005 -0.00006 -0.00011 2.51948 R18 2.04590 -0.00002 0.00011 -0.00013 -0.00003 2.04588 R19 2.04110 -0.00001 0.00000 0.00000 0.00000 2.04109 A1 1.97356 -0.00002 0.00034 -0.00012 0.00022 1.97378 A2 2.15639 0.00001 -0.00017 -0.00002 -0.00021 2.15618 A3 2.41784 0.00001 -0.00594 0.00198 -0.00396 2.41388 A4 2.32664 0.00002 -0.00527 0.00203 -0.00324 2.32340 A5 2.15324 0.00000 -0.00017 0.00014 -0.00001 2.15323 A6 1.01027 0.00001 0.00190 -0.00194 -0.00005 1.01023 A7 1.19339 0.00001 0.00237 -0.00116 0.00121 1.19461 A8 1.37206 -0.00002 0.00213 0.00034 0.00250 1.37456 A9 1.27928 -0.00002 0.00150 -0.00036 0.00117 1.28045 A10 2.15292 0.00001 0.00009 0.00015 0.00023 2.15315 A11 2.15641 0.00001 -0.00003 -0.00011 -0.00015 2.15625 A12 2.25425 -0.00001 -0.00347 -0.00105 -0.00447 2.24977 A13 2.22990 0.00000 -0.00087 -0.00011 -0.00094 2.22896 A14 1.97386 -0.00001 -0.00006 -0.00004 -0.00008 1.97378 A15 0.40126 0.00000 -0.00020 -0.00430 -0.00448 0.39679 A16 0.69792 -0.00001 0.00026 -0.00451 -0.00427 0.69365 A17 1.79581 0.00000 0.00302 0.00278 0.00580 1.80161 A18 1.75169 0.00000 -0.00071 -0.00002 -0.00073 1.75096 A19 1.60706 -0.00002 0.00312 -0.00219 0.00094 1.60800 A20 1.97739 -0.00001 0.00002 -0.00004 -0.00002 1.97737 A21 2.15389 -0.00001 0.00002 0.00008 0.00010 2.15399 A22 2.15185 0.00002 -0.00004 -0.00004 -0.00008 2.15178 A23 1.61916 -0.00001 0.00487 -0.00273 0.00214 1.62130 A24 2.12088 -0.00001 -0.00009 0.00001 -0.00008 2.12080 A25 2.16597 0.00003 0.00018 -0.00002 0.00016 2.16613 A26 1.99623 -0.00002 -0.00009 0.00000 -0.00008 1.99615 A27 1.99506 0.00000 0.00013 -0.00007 0.00006 1.99512 A28 2.16714 0.00001 -0.00017 0.00008 -0.00008 2.16706 A29 2.12092 -0.00001 0.00003 -0.00001 0.00002 2.12093 A30 2.04022 0.00002 -0.00096 -0.00186 -0.00282 2.03740 A31 1.92562 -0.00001 0.00136 0.00014 0.00150 1.92712 A32 2.15564 0.00001 0.00007 -0.00006 0.00000 2.15564 A33 2.15123 -0.00001 -0.00014 0.00005 -0.00008 2.15115 A34 1.97629 0.00000 0.00007 0.00001 0.00008 1.97637 D1 3.14154 0.00000 0.00003 -0.00009 -0.00006 3.14147 D2 0.00020 0.00000 -0.00023 0.00012 -0.00012 0.00008 D3 -2.65795 0.00001 0.00031 -0.00545 -0.00516 -2.66311 D4 -2.27896 0.00000 0.00018 -0.00583 -0.00562 -2.28458 D5 0.00252 0.00000 0.00010 -0.00020 -0.00010 0.00242 D6 -3.13882 0.00000 -0.00015 0.00001 -0.00015 -3.13897 D7 0.48622 0.00000 0.00039 -0.00556 -0.00519 0.48103 D8 0.86521 -0.00001 0.00026 -0.00594 -0.00565 0.85956 D9 -0.67037 0.00001 -0.00607 0.00275 -0.00330 -0.67367 D10 2.47147 0.00001 -0.00633 0.00296 -0.00335 2.46812 D11 -0.18667 0.00001 -0.00578 -0.00261 -0.00840 -0.19507 D12 0.19232 0.00000 -0.00592 -0.00299 -0.00885 0.18347 D13 -0.84966 0.00002 -0.00545 0.00215 -0.00331 -0.85297 D14 2.29219 0.00001 -0.00571 0.00236 -0.00336 2.28882 D15 -0.36596 0.00002 -0.00517 -0.00321 -0.00841 -0.37437 D16 0.01303 0.00001 -0.00530 -0.00359 -0.00886 0.00417 D17 3.11891 0.00001 0.00396 0.00598 0.00995 3.12887 D18 -0.58937 0.00000 0.00438 0.00353 0.00791 -0.58146 D19 -1.60489 -0.00002 0.01049 0.00230 0.01279 -1.59210 D20 0.97000 -0.00003 0.01091 -0.00015 0.01075 0.98075 D21 0.87492 0.00000 0.00530 0.00430 0.00963 0.88455 D22 -2.83337 -0.00001 0.00572 0.00185 0.00759 -2.82578 D23 -2.72263 -0.00001 0.00820 0.00308 0.01127 -2.71135 D24 -0.55138 0.00001 0.00880 0.00250 0.01130 -0.54008 D25 -1.25608 0.00003 0.01673 0.00149 0.01823 -1.23785 D26 0.91517 0.00005 0.01733 0.00091 0.01825 0.93342 D27 0.82765 0.00000 0.00894 -0.00121 0.00773 0.83538 D28 2.99890 0.00002 0.00955 -0.00179 0.00776 3.00666 D29 1.07712 -0.00001 -0.00849 0.00002 -0.00845 1.06866 D30 -1.42999 -0.00001 0.00097 -0.00156 -0.00058 -1.43057 D31 1.72244 -0.00001 0.00101 -0.00149 -0.00045 1.72198 D32 -1.81195 0.00000 -0.00125 0.00154 0.00029 -1.81166 D33 1.34575 0.00001 -0.00131 0.00158 0.00027 1.34602 D34 3.13008 -0.00001 -0.00003 -0.00007 -0.00010 3.12997 D35 0.00459 0.00000 -0.00009 -0.00004 -0.00013 0.00446 D36 0.00038 -0.00001 0.00002 0.00002 0.00004 0.00042 D37 -3.12510 0.00000 -0.00004 0.00005 0.00001 -3.12509 D38 2.35254 -0.00001 0.00111 -0.00065 0.00045 2.35299 D39 -0.80179 -0.00001 0.00106 -0.00063 0.00042 -0.80137 D40 -0.77398 -0.00001 0.00105 -0.00062 0.00043 -0.77355 D41 2.35488 0.00000 0.00100 -0.00060 0.00040 2.35528 D42 -0.63468 -0.00002 0.00104 -0.00292 -0.00189 -0.63657 D43 0.00351 -0.00002 -0.00021 0.00001 -0.00020 0.00331 D44 -3.13028 -0.00001 0.00010 -0.00003 0.00007 -3.13020 D45 2.49330 -0.00002 0.00099 -0.00290 -0.00192 2.49138 D46 3.13149 -0.00001 -0.00026 0.00003 -0.00024 3.13126 D47 -0.00230 -0.00001 0.00005 -0.00001 0.00004 -0.00226 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.016626 0.001800 NO RMS Displacement 0.004986 0.001200 NO Predicted change in Energy=-1.774336D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.713330 0.694108 -0.482375 2 1 0 -3.703958 1.063572 -0.255174 3 1 0 -2.111985 1.404110 -1.034785 4 6 0 -2.278728 -0.507654 -0.123773 5 1 0 -1.285135 -0.875192 -0.353117 6 1 0 -2.877998 -1.220220 0.426198 7 6 0 1.168243 -1.616324 0.539881 8 1 0 0.827086 -1.332435 1.526111 9 1 0 1.072683 -2.673969 0.342885 10 6 0 1.669488 -0.750093 -0.341336 11 1 0 2.015501 -1.073302 -1.327418 12 6 0 1.826323 0.689871 -0.084932 13 1 0 2.791728 1.099965 -0.395049 14 6 0 0.885609 1.459609 0.462894 15 1 0 -0.083588 1.089841 0.772765 16 1 0 1.012865 2.518241 0.635290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081419 0.000000 3 H 1.082071 1.805032 0.000000 4 C 1.327293 2.125394 2.124286 0.000000 5 H 2.125830 3.101468 2.518645 1.083932 0.000000 6 H 2.125388 2.522337 3.099735 1.081362 1.806540 7 C 4.631383 5.617143 4.728899 3.681194 2.713998 8 H 4.547025 5.426250 4.762878 3.612265 2.863921 9 H 5.134091 6.094521 5.354513 4.017791 3.046198 10 C 4.616785 5.671924 4.406926 3.961631 2.957294 11 H 5.118562 6.199044 4.822794 4.495455 3.447131 12 C 4.557020 5.545507 4.113712 4.276332 3.493211 13 H 5.520689 6.497294 4.954610 5.326119 4.530322 14 C 3.798932 4.662252 3.351371 3.771913 3.290790 15 H 2.940667 3.763566 2.735031 2.859092 2.563724 16 H 4.296646 5.015717 3.714179 4.535064 4.215821 6 7 8 9 10 6 H 0.000000 7 C 4.067172 0.000000 8 H 3.866529 1.081494 0.000000 9 H 4.210488 1.080070 1.805562 0.000000 10 C 4.635705 1.333471 2.129817 2.127353 0.000000 11 H 5.200297 2.121208 3.101952 2.498190 1.093868 12 C 5.102974 2.478305 2.771941 3.473675 1.470999 13 H 6.180898 3.299700 3.669774 4.212154 2.164491 14 C 4.620343 3.089850 2.988205 4.139549 2.478716 15 H 3.642145 2.990759 2.695232 3.960810 2.774860 16 H 5.399873 4.138584 3.956739 5.200781 3.473753 11 12 13 14 15 11 H 0.000000 12 C 2.165257 0.000000 13 H 2.488961 1.093780 0.000000 14 C 3.301137 1.333249 2.121014 0.000000 15 H 3.673707 2.131520 3.103438 1.082631 0.000000 16 H 4.213868 2.126822 2.497491 1.080100 1.805945 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 -2.821961 0.422643 -0.249400 2 1 0 -3.824197 0.677375 0.066990 3 1 0 -2.341877 1.211152 -0.813890 4 6 0 -2.239719 -0.738541 0.023277 5 1 0 -1.234910 -0.990972 -0.295386 6 1 0 -2.717676 -1.529294 0.585070 7 6 0 1.344161 -1.500497 0.378826 8 1 0 1.054544 -1.289188 1.399169 9 1 0 1.342137 -2.554694 0.143844 10 6 0 1.683074 -0.555654 -0.498987 11 1 0 1.981544 -0.805532 -1.521251 12 6 0 1.711408 0.882851 -0.192821 13 1 0 2.602298 1.403117 -0.556130 14 6 0 0.742968 1.529303 0.456622 15 1 0 -0.155830 1.048721 0.821717 16 1 0 0.774383 2.588692 0.664770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3519015 1.6198221 1.2710432 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 130.7058673565 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 0.000006 0.000552 Ang= 0.06 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) = 0.705849406489E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0034 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 -0.000044158 0.000046048 -0.000004765 2 1 -0.000003020 0.000026164 -0.000025657 3 1 -0.000028068 0.000032603 0.000007311 4 6 0.000049664 -0.000048993 0.000000897 5 1 -0.000010621 -0.000073149 0.000025867 6 1 0.000025347 0.000007521 -0.000006723 7 6 0.000008408 0.000009776 -0.000014610 8 1 0.000008013 -0.000010447 -0.000028105 9 1 -0.000007235 0.000001869 0.000006624 10 6 -0.000015407 0.000040003 0.000049171 11 1 -0.000002812 0.000007050 0.000011862 12 6 -0.000032764 0.000005271 -0.000005502 13 1 -0.000012882 -0.000002145 0.000000807 14 6 0.000030987 -0.000047142 -0.000000866 15 1 0.000034382 0.000009791 -0.000006744 16 1 0.000000165 -0.000004218 -0.000009567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073149 RMS 0.000025376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105968 RMS 0.000016270 Search for a local minimum. Step number 91 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 DE= -4.32D-07 DEPred=-1.77D-07 R= 2.43D+00 Trust test= 2.43D+00 RLast= 4.86D-02 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 0 ITU= 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00004 0.00022 0.00033 0.00052 Eigenvalues --- 0.00096 0.00121 0.01066 0.01112 0.01237 Eigenvalues --- 0.01494 0.01684 0.01779 0.01877 0.02248 Eigenvalues --- 0.02412 0.03049 0.03377 0.03700 0.04050 Eigenvalues --- 0.04690 0.05382 0.06260 0.07606 0.08184 Eigenvalues --- 0.10470 0.10636 0.10847 0.20204 0.23268 Eigenvalues --- 0.25221 0.26316 0.27046 0.27134 0.27386 Eigenvalues --- 0.27470 0.27522 0.27933 0.42016 0.66022 Eigenvalues --- 0.78294 0.83972 Eigenvalue 1 is 2.31D-05 Eigenvector: R10 R9 D17 D4 D8 1 -0.59867 -0.33487 -0.23960 0.18816 0.18809 R4 D3 D7 D21 R8 1 0.16737 0.15591 0.15585 -0.14113 -0.13976 Eigenvalue 2 is 3.67D-05 Eigenvector: D26 D25 D20 D24 D23 1 0.33089 0.31814 0.27201 0.27032 0.25757 D28 D19 D27 D29 D22 1 0.24688 0.24064 0.23413 -0.21817 0.17799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 91 90 89 88 87 RFO step: Lambda=-6.14177146D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.07047 -0.59709 -0.94262 0.30437 0.16486 Iteration 1 RMS(Cart)= 0.00683807 RMS(Int)= 0.00006945 Iteration 2 RMS(Cart)= 0.00005442 RMS(Int)= 0.00002790 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04359 0.00001 0.00001 0.00000 0.00002 2.04360 R2 2.04482 0.00000 0.00001 0.00000 0.00001 2.04482 R3 2.50822 0.00011 0.00010 -0.00004 0.00007 2.50829 R4 7.17894 0.00000 -0.00131 -0.00407 -0.00542 7.17352 R5 5.55706 0.00002 0.00171 0.00415 0.00589 5.56295 R6 2.04834 0.00001 -0.00003 -0.00001 -0.00003 2.04830 R7 2.04348 -0.00002 -0.00003 0.00004 0.00001 2.04349 R8 6.95645 -0.00002 -0.00181 0.00544 0.00365 6.96010 R9 6.82619 0.00000 -0.00304 0.01315 0.01015 6.83634 R10 7.30668 -0.00001 0.00577 0.02149 0.02722 7.33390 R11 2.04373 -0.00003 -0.00019 0.00006 -0.00017 2.04356 R12 2.04104 0.00000 0.00000 0.00000 0.00000 2.04103 R13 2.51990 -0.00002 0.00001 0.00000 -0.00001 2.51988 R14 2.06711 -0.00001 0.00002 0.00000 0.00002 2.06713 R15 2.77979 -0.00003 -0.00014 0.00002 -0.00012 2.77966 R16 2.06695 -0.00001 -0.00002 0.00000 -0.00002 2.06692 R17 2.51948 -0.00005 -0.00013 0.00007 -0.00005 2.51942 R18 2.04588 -0.00002 0.00001 0.00008 0.00012 2.04599 R19 2.04109 -0.00001 0.00000 0.00000 0.00000 2.04109 A1 1.97378 -0.00003 0.00022 -0.00029 -0.00012 1.97365 A2 2.15618 0.00002 -0.00023 0.00019 -0.00003 2.15615 A3 2.41388 0.00001 -0.00418 0.00279 -0.00139 2.41249 A4 2.32340 0.00001 -0.00345 0.00259 -0.00084 2.32256 A5 2.15323 0.00001 0.00001 0.00010 0.00015 2.15338 A6 1.01023 0.00001 -0.00114 -0.00359 -0.00477 1.00546 A7 1.19461 0.00001 -0.00011 -0.00208 -0.00219 1.19242 A8 1.37456 -0.00001 0.00356 0.00107 0.00466 1.37923 A9 1.28045 -0.00001 0.00253 0.00005 0.00259 1.28304 A10 2.15315 0.00001 0.00037 0.00001 0.00031 2.15345 A11 2.15625 0.00000 -0.00021 0.00003 -0.00020 2.15606 A12 2.24977 0.00000 -0.00556 -0.00183 -0.00733 2.24244 A13 2.22896 0.00000 -0.00257 -0.00150 -0.00403 2.22493 A14 1.97378 -0.00001 -0.00016 -0.00004 -0.00011 1.97367 A15 0.39679 0.00000 -0.00385 -0.00487 -0.00869 0.38810 A16 0.69365 -0.00001 -0.00364 -0.00519 -0.00882 0.68483 A17 1.80161 0.00000 0.00649 0.00354 0.01001 1.81162 A18 1.75096 0.00000 -0.00125 0.00012 -0.00113 1.74983 A19 1.60800 -0.00001 0.00181 -0.00366 -0.00186 1.60614 A20 1.97737 -0.00001 -0.00005 0.00002 -0.00004 1.97733 A21 2.15399 -0.00001 0.00009 -0.00008 0.00000 2.15399 A22 2.15178 0.00002 -0.00004 0.00006 0.00003 2.15181 A23 1.62130 -0.00001 0.00228 -0.00469 -0.00241 1.61889 A24 2.12080 -0.00001 -0.00013 -0.00002 -0.00014 2.12066 A25 2.16613 0.00002 0.00025 0.00001 0.00024 2.16638 A26 1.99615 -0.00001 -0.00011 0.00001 -0.00010 1.99605 A27 1.99512 0.00000 0.00012 0.00001 0.00011 1.99523 A28 2.16706 0.00001 -0.00012 0.00000 -0.00010 2.16695 A29 2.12093 -0.00001 0.00001 0.00000 -0.00001 2.12093 A30 2.03740 0.00001 -0.00292 -0.00267 -0.00562 2.03179 A31 1.92712 -0.00001 0.00176 -0.00051 0.00125 1.92837 A32 2.15564 0.00000 0.00000 0.00007 0.00009 2.15573 A33 2.15115 0.00000 -0.00013 -0.00004 -0.00019 2.15096 A34 1.97637 0.00000 0.00013 -0.00003 0.00010 1.97647 D1 3.14147 0.00000 -0.00012 -0.00014 -0.00025 3.14122 D2 0.00008 0.00000 -0.00027 -0.00005 -0.00034 -0.00026 D3 -2.66311 0.00000 -0.00418 -0.00619 -0.01042 -2.67353 D4 -2.28458 0.00000 -0.00516 -0.00708 -0.01220 -2.29677 D5 0.00242 0.00000 -0.00009 -0.00017 -0.00025 0.00217 D6 -3.13897 0.00000 -0.00024 -0.00009 -0.00034 -3.13931 D7 0.48103 0.00000 -0.00414 -0.00623 -0.01042 0.47061 D8 0.85956 0.00000 -0.00512 -0.00712 -0.01220 0.84736 D9 -0.67367 0.00001 -0.00278 0.00447 0.00173 -0.67194 D10 2.46812 0.00000 -0.00293 0.00456 0.00164 2.46976 D11 -0.19507 0.00001 -0.00683 -0.00158 -0.00843 -0.20350 D12 0.18347 0.00000 -0.00781 -0.00247 -0.01021 0.17325 D13 -0.85297 0.00001 -0.00277 0.00307 0.00033 -0.85263 D14 2.28882 0.00000 -0.00292 0.00316 0.00024 2.28907 D15 -0.37437 0.00001 -0.00682 -0.00298 -0.00983 -0.38420 D16 0.00417 0.00000 -0.00780 -0.00387 -0.01161 -0.00744 D17 3.12887 0.00001 0.00976 0.00854 0.01829 -3.13603 D18 -0.58146 0.00001 0.00787 0.00375 0.01159 -0.56987 D19 -1.59210 -0.00002 0.01132 0.00224 0.01360 -1.57850 D20 0.98075 -0.00002 0.00943 -0.00256 0.00690 0.98766 D21 0.88455 0.00000 0.00816 0.00507 0.01326 0.89781 D22 -2.82578 -0.00001 0.00627 0.00027 0.00656 -2.81922 D23 -2.71135 -0.00001 0.00909 0.00093 0.01002 -2.70133 D24 -0.54008 0.00001 0.00928 0.00012 0.00941 -0.53067 D25 -1.23785 0.00002 0.01982 0.00042 0.02028 -1.21757 D26 0.93342 0.00003 0.02002 -0.00040 0.01967 0.95309 D27 0.83538 -0.00001 0.00656 -0.00379 0.00275 0.83813 D28 3.00666 0.00001 0.00676 -0.00461 0.00213 3.00879 D29 1.06866 0.00000 -0.00747 0.00205 -0.00539 1.06328 D30 -1.43057 -0.00001 0.00024 -0.00221 -0.00195 -1.43252 D31 1.72198 -0.00001 0.00037 -0.00230 -0.00190 1.72008 D32 -1.81166 0.00000 0.00032 0.00230 0.00262 -1.80904 D33 1.34602 0.00000 0.00029 0.00224 0.00253 1.34855 D34 3.12997 0.00000 -0.00011 0.00004 -0.00008 3.12989 D35 0.00446 0.00000 -0.00015 -0.00002 -0.00017 0.00430 D36 0.00042 -0.00001 0.00003 -0.00006 -0.00002 0.00040 D37 -3.12509 0.00000 0.00000 -0.00012 -0.00011 -3.12520 D38 2.35299 -0.00001 0.00139 0.00042 0.00180 2.35479 D39 -0.80137 -0.00001 0.00133 0.00043 0.00175 -0.79962 D40 -0.77355 -0.00001 0.00136 0.00036 0.00172 -0.77183 D41 2.35528 0.00000 0.00130 0.00038 0.00167 2.35695 D42 -0.63657 -0.00002 -0.00155 -0.00580 -0.00735 -0.64391 D43 0.00331 -0.00001 -0.00026 0.00002 -0.00024 0.00307 D44 -3.13020 -0.00001 0.00013 0.00000 0.00014 -3.13006 D45 2.49138 -0.00001 -0.00161 -0.00579 -0.00740 2.48398 D46 3.13126 -0.00001 -0.00032 0.00004 -0.00030 3.13096 D47 -0.00226 0.00000 0.00007 0.00002 0.00009 -0.00217 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.024545 0.001800 NO RMS Displacement 0.006857 0.001200 NO Predicted change in Energy=-3.939629D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.707595 0.692492 -0.486891 2 1 0 -3.697974 1.067717 -0.268162 3 1 0 -2.099120 1.397248 -1.038218 4 6 0 -2.281321 -0.509798 -0.120027 5 1 0 -1.288133 -0.883506 -0.340908 6 1 0 -2.887899 -1.216776 0.429156 7 6 0 1.169636 -1.615642 0.538329 8 1 0 0.832853 -1.333421 1.526439 9 1 0 1.073850 -2.673070 0.340286 10 6 0 1.666319 -0.747833 -0.343907 11 1 0 2.008044 -1.069559 -1.331978 12 6 0 1.823400 0.691867 -0.086541 13 1 0 2.786413 1.103401 -0.402100 14 6 0 0.885332 1.459855 0.468166 15 1 0 -0.081707 1.088764 0.783368 16 1 0 1.012706 2.518392 0.641054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081428 0.000000 3 H 1.082074 1.804968 0.000000 4 C 1.327327 2.125418 2.124405 0.000000 5 H 2.126018 3.101596 2.519084 1.083914 0.000000 6 H 2.125313 2.522178 3.099755 1.081368 1.806466 7 C 4.627254 5.616447 4.716755 3.683128 2.711035 8 H 4.548911 5.432720 4.757151 3.617636 2.861466 9 H 5.129381 6.093767 5.341863 4.018558 3.040646 10 C 4.607179 5.663708 4.388846 3.961142 2.957567 11 H 5.104532 6.185329 4.800024 4.492306 3.446972 12 C 4.548647 5.537131 4.097489 4.277132 3.496876 13 H 5.510005 6.485868 4.935526 5.325777 4.533593 14 C 3.796064 4.658609 3.343660 3.775340 3.296952 15 H 2.943786 3.766105 2.735561 2.865280 2.570858 16 H 4.294975 5.012149 3.709498 4.538700 4.222679 6 7 8 9 10 6 H 0.000000 7 C 4.078555 0.000000 8 H 3.880932 1.081403 0.000000 9 H 4.221866 1.080069 1.805463 0.000000 10 C 4.643106 1.333465 2.129736 2.127364 0.000000 11 H 5.205145 2.121128 3.101814 2.498086 1.093878 12 C 5.109325 2.478400 2.772125 3.473730 1.470934 13 H 6.186438 3.300238 3.670662 4.212569 2.164500 14 C 4.626353 3.089407 2.987488 4.139198 2.478566 15 H 3.649068 2.989936 2.693614 3.960180 2.774784 16 H 5.404729 4.138287 3.956352 5.200526 3.473554 11 12 13 14 15 11 H 0.000000 12 C 2.165140 0.000000 13 H 2.488430 1.093769 0.000000 14 C 3.301354 1.333221 2.120974 0.000000 15 H 3.674249 2.131595 3.103491 1.082693 0.000000 16 H 4.213899 2.126690 2.497279 1.080100 1.806053 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 -2.815742 0.425268 -0.253806 2 1 0 -3.818568 0.687521 0.054494 3 1 0 -2.327065 1.208370 -0.818458 4 6 0 -2.242524 -0.738238 0.028104 5 1 0 -1.237234 -0.998616 -0.282486 6 1 0 -2.729264 -1.523275 0.590383 7 6 0 1.343682 -1.501358 0.377690 8 1 0 1.059244 -1.290461 1.399478 9 1 0 1.339878 -2.555431 0.142182 10 6 0 1.678867 -0.556241 -0.501249 11 1 0 1.972201 -0.805892 -1.525065 12 6 0 1.709523 0.882096 -0.194829 13 1 0 2.598065 1.402387 -0.563773 14 6 0 0.745440 1.528424 0.461129 15 1 0 -0.151209 1.047924 0.831755 16 1 0 0.778471 2.587768 0.669253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3455809 1.6220521 1.2728588 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 130.7162943501 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000123 0.000508 Ang= 0.06 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) = 0.705844536207E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0034 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 -0.000022252 0.000007481 0.000000715 2 1 0.000002183 0.000021667 -0.000017634 3 1 -0.000016768 0.000017179 0.000004009 4 6 0.000017984 -0.000007424 0.000010772 5 1 -0.000009427 -0.000039293 0.000015521 6 1 0.000022267 -0.000001210 -0.000013305 7 6 0.000015353 -0.000002076 -0.000022412 8 1 -0.000006508 0.000000513 0.000015511 9 1 -0.000004193 -0.000000222 0.000001527 10 6 0.000004798 0.000002847 0.000001074 11 1 -0.000002716 0.000001731 0.000005107 12 6 -0.000019275 -0.000011549 0.000002114 13 1 -0.000005642 -0.000003323 0.000003195 14 6 -0.000032650 -0.000004903 0.000003725 15 1 0.000069374 0.000016474 -0.000015536 16 1 -0.000012529 0.000002108 0.000005616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069374 RMS 0.000016628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052295 RMS 0.000009852 Search for a local minimum. Step number 92 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 DE= -4.87D-07 DEPred=-3.94D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 6.61D-02 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 -1 ITU= 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00003 0.00027 0.00033 0.00050 Eigenvalues --- 0.00094 0.00117 0.01045 0.01080 0.01226 Eigenvalues --- 0.01496 0.01680 0.01755 0.01876 0.02220 Eigenvalues --- 0.02406 0.03047 0.03377 0.03668 0.03982 Eigenvalues --- 0.04120 0.05119 0.06258 0.07557 0.08202 Eigenvalues --- 0.10496 0.10650 0.10858 0.20843 0.23519 Eigenvalues --- 0.25264 0.26311 0.26988 0.27198 0.27343 Eigenvalues --- 0.27436 0.27592 0.27986 0.41987 0.64161 Eigenvalues --- 0.78442 0.84225 Eigenvalue 1 is 1.89D-05 Eigenvector: R10 R9 D17 D8 D4 1 -0.59573 -0.33512 -0.23624 0.19484 0.19427 D7 D3 A16 D21 R4 1 0.16440 0.16383 0.14047 -0.13944 0.13920 Eigenvalue 2 is 3.16D-05 Eigenvector: D26 D25 D24 D20 D23 1 0.32458 0.31243 0.27211 0.27177 0.25996 D19 D28 D27 D29 D22 1 0.24500 0.24368 0.23153 -0.21597 0.17959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 92 91 90 89 88 RFO step: Lambda=-2.16396284D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24292 0.31897 -1.06127 0.69652 -0.19714 Iteration 1 RMS(Cart)= 0.00564275 RMS(Int)= 0.00004002 Iteration 2 RMS(Cart)= 0.00002801 RMS(Int)= 0.00002345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04360 0.00000 0.00001 0.00000 0.00000 2.04360 R2 2.04482 0.00000 0.00000 0.00002 0.00001 2.04484 R3 2.50829 0.00005 0.00005 -0.00001 0.00002 2.50831 R4 7.17352 -0.00001 -0.00084 -0.00349 -0.00436 7.16917 R5 5.56295 0.00002 0.00328 0.00228 0.00560 5.56855 R6 2.04830 0.00000 -0.00001 0.00000 -0.00001 2.04829 R7 2.04349 -0.00001 -0.00001 -0.00002 -0.00001 2.04348 R8 6.96010 0.00000 0.00112 0.00609 0.00721 6.96731 R9 6.83634 0.00000 0.00467 0.01211 0.01680 6.85314 R10 7.33390 -0.00001 0.01123 0.02141 0.03260 7.36649 R11 2.04356 0.00001 -0.00004 -0.00003 -0.00007 2.04349 R12 2.04103 0.00000 0.00000 0.00000 0.00000 2.04104 R13 2.51988 0.00000 0.00001 -0.00004 -0.00003 2.51985 R14 2.06713 -0.00001 0.00001 0.00000 0.00001 2.06714 R15 2.77966 0.00000 -0.00004 0.00000 -0.00003 2.77964 R16 2.06692 -0.00001 -0.00001 0.00000 -0.00001 2.06691 R17 2.51942 0.00000 -0.00007 0.00005 0.00000 2.51942 R18 2.04599 -0.00005 -0.00002 -0.00014 -0.00013 2.04586 R19 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 A1 1.97365 -0.00002 -0.00004 0.00007 0.00005 1.97370 A2 2.15615 0.00001 -0.00007 0.00000 -0.00008 2.15607 A3 2.41249 0.00000 -0.00010 0.00302 0.00291 2.41540 A4 2.32256 0.00001 0.00004 0.00328 0.00335 2.32591 A5 2.15338 0.00001 0.00011 -0.00006 0.00003 2.15341 A6 1.00546 0.00001 -0.00193 -0.00434 -0.00625 0.99921 A7 1.19242 0.00000 -0.00110 -0.00332 -0.00440 1.18801 A8 1.37923 0.00000 0.00162 0.00147 0.00306 1.38229 A9 1.28304 0.00000 0.00098 0.00060 0.00152 1.28456 A10 2.15345 0.00001 0.00026 -0.00012 0.00003 2.15349 A11 2.15606 0.00000 -0.00016 0.00011 -0.00005 2.15600 A12 2.24244 0.00000 -0.00255 -0.00230 -0.00485 2.23759 A13 2.22493 0.00000 -0.00135 -0.00171 -0.00306 2.22187 A14 1.97367 -0.00001 -0.00010 0.00000 0.00002 1.97370 A15 0.38810 0.00000 -0.00353 -0.00548 -0.00899 0.37911 A16 0.68483 0.00000 -0.00359 -0.00581 -0.00940 0.67543 A17 1.81162 0.00000 0.00377 0.00411 0.00784 1.81946 A18 1.74983 0.00000 -0.00071 0.00005 -0.00065 1.74918 A19 1.60614 -0.00001 -0.00086 -0.00282 -0.00371 1.60243 A20 1.97733 0.00000 -0.00004 -0.00004 -0.00008 1.97725 A21 2.15399 0.00000 0.00009 -0.00002 0.00007 2.15406 A22 2.15181 0.00001 -0.00005 0.00006 0.00001 2.15181 A23 1.61889 -0.00001 -0.00153 -0.00381 -0.00536 1.61353 A24 2.12066 0.00000 -0.00006 0.00003 -0.00003 2.12062 A25 2.16638 0.00000 0.00012 -0.00003 0.00008 2.16646 A26 1.99605 0.00000 -0.00006 0.00001 -0.00005 1.99600 A27 1.99523 -0.00001 0.00003 -0.00003 0.00000 1.99524 A28 2.16695 0.00001 -0.00004 0.00004 0.00000 2.16695 A29 2.12093 -0.00001 0.00001 -0.00001 0.00000 2.12092 A30 2.03179 0.00000 -0.00237 -0.00186 -0.00427 2.02752 A31 1.92837 -0.00001 0.00079 -0.00039 0.00040 1.92877 A32 2.15573 -0.00001 0.00000 -0.00005 -0.00003 2.15570 A33 2.15096 0.00001 -0.00006 0.00011 0.00004 2.15100 A34 1.97647 0.00000 0.00006 -0.00006 -0.00001 1.97646 D1 3.14122 0.00000 -0.00012 -0.00004 -0.00014 3.14108 D2 -0.00026 0.00000 -0.00010 0.00002 -0.00008 -0.00034 D3 -2.67353 0.00000 -0.00425 -0.00686 -0.01110 -2.68463 D4 -2.29677 0.00000 -0.00486 -0.00786 -0.01272 -2.30949 D5 0.00217 0.00000 -0.00017 -0.00007 -0.00022 0.00195 D6 -3.13931 0.00000 -0.00015 0.00000 -0.00016 -3.13947 D7 0.47061 0.00000 -0.00430 -0.00689 -0.01118 0.45943 D8 0.84736 0.00000 -0.00490 -0.00788 -0.01280 0.83456 D9 -0.67194 0.00000 0.00104 0.00511 0.00616 -0.66577 D10 2.46976 0.00000 0.00106 0.00518 0.00623 2.47599 D11 -0.20350 0.00000 -0.00309 -0.00171 -0.00479 -0.20830 D12 0.17325 0.00000 -0.00370 -0.00270 -0.00641 0.16684 D13 -0.85263 0.00001 0.00052 0.00431 0.00486 -0.84777 D14 2.28907 0.00001 0.00054 0.00437 0.00493 2.29399 D15 -0.38420 0.00000 -0.00360 -0.00251 -0.00610 -0.39029 D16 -0.00744 0.00001 -0.00421 -0.00351 -0.00771 -0.01516 D17 -3.13603 0.00001 0.00669 0.00804 0.01473 -3.12130 D18 -0.56987 0.00001 0.00428 0.00495 0.00925 -0.56063 D19 -1.57850 -0.00001 0.00452 0.00129 0.00580 -1.57270 D20 0.98766 -0.00001 0.00212 -0.00179 0.00032 0.98797 D21 0.89781 0.00000 0.00480 0.00418 0.00898 0.90679 D22 -2.81922 0.00000 0.00240 0.00110 0.00350 -2.81572 D23 -2.70133 0.00000 0.00377 0.00157 0.00533 -2.69600 D24 -0.53067 0.00000 0.00338 0.00095 0.00433 -0.52634 D25 -1.21757 0.00001 0.00720 0.00152 0.00876 -1.20881 D26 0.95309 0.00002 0.00682 0.00090 0.00776 0.96085 D27 0.83813 -0.00001 0.00076 -0.00376 -0.00302 0.83511 D28 3.00879 0.00000 0.00038 -0.00438 -0.00402 3.00477 D29 1.06328 0.00000 -0.00184 0.00196 0.00015 1.06343 D30 -1.43252 0.00000 -0.00064 -0.00186 -0.00251 -1.43504 D31 1.72008 -0.00001 -0.00057 -0.00189 -0.00248 1.71760 D32 -1.80904 0.00000 0.00145 0.00189 0.00334 -1.80571 D33 1.34855 0.00000 0.00142 0.00189 0.00330 1.35184 D34 3.12989 0.00000 -0.00009 0.00006 -0.00003 3.12986 D35 0.00430 0.00000 -0.00012 0.00006 -0.00007 0.00423 D36 0.00040 0.00000 -0.00001 0.00003 0.00001 0.00041 D37 -3.12520 -0.00001 -0.00004 0.00002 -0.00003 -3.12523 D38 2.35479 0.00000 0.00029 -0.00053 -0.00023 2.35455 D39 -0.79962 0.00000 0.00028 -0.00055 -0.00028 -0.79990 D40 -0.77183 -0.00001 0.00027 -0.00053 -0.00027 -0.77210 D41 2.35695 -0.00001 0.00025 -0.00055 -0.00032 2.35663 D42 -0.64391 0.00000 -0.00255 -0.00378 -0.00631 -0.65022 D43 0.00307 0.00000 -0.00012 0.00012 -0.00001 0.00306 D44 -3.13006 0.00000 0.00004 0.00005 0.00010 -3.12996 D45 2.48398 0.00000 -0.00257 -0.00380 -0.00636 2.47762 D46 3.13096 0.00000 -0.00014 0.00010 -0.00006 3.13090 D47 -0.00217 0.00000 0.00002 0.00003 0.00005 -0.00212 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.023257 0.001800 NO RMS Displacement 0.005647 0.001200 NO Predicted change in Energy=-2.568767D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.703845 0.692192 -0.489911 2 1 0 -3.695456 1.069459 -0.280469 3 1 0 -2.089014 1.395335 -1.036237 4 6 0 -2.283261 -0.510611 -0.118153 5 1 0 -1.288893 -0.886516 -0.329776 6 1 0 -2.896195 -1.215860 0.426166 7 6 0 1.172324 -1.615686 0.538579 8 1 0 0.840914 -1.334540 1.528772 9 1 0 1.076334 -2.673060 0.340339 10 6 0 1.663251 -0.746834 -0.345827 11 1 0 1.999647 -1.067603 -1.336039 12 6 0 1.820547 0.692829 -0.088464 13 1 0 2.781492 1.105338 -0.408991 14 6 0 0.884852 1.459730 0.471727 15 1 0 -0.080113 1.087668 0.791864 16 1 0 1.012222 2.518288 0.644485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081429 0.000000 3 H 1.082081 1.805004 0.000000 4 C 1.327340 2.125386 2.124439 0.000000 5 H 2.126042 3.101583 2.519152 1.083908 0.000000 6 H 2.125290 2.522070 3.099758 1.081363 1.806471 7 C 4.626963 5.619265 4.709843 3.686944 2.709856 8 H 4.555003 5.443458 4.755625 3.626526 2.861993 9 H 5.128742 6.096051 5.335375 4.021601 3.038929 10 C 4.600336 5.658528 4.375506 3.960126 2.955490 11 H 5.092705 6.173772 4.782582 4.487403 3.443813 12 C 4.542167 5.532179 4.083681 4.276726 3.495879 13 H 5.501470 6.478323 4.919285 5.324247 4.532306 14 C 3.793759 4.658039 3.334963 3.777187 3.297339 15 H 2.946747 3.771066 2.733550 2.869928 2.572280 16 H 4.293092 5.011674 3.701826 4.540490 4.223388 6 7 8 9 10 6 H 0.000000 7 C 4.089663 0.000000 8 H 3.898180 1.081368 0.000000 9 H 4.232232 1.080071 1.805390 0.000000 10 C 4.648065 1.333449 2.129732 2.127356 0.000000 11 H 5.205440 2.121097 3.101783 2.498048 1.093881 12 C 5.114253 2.478430 2.772248 3.473749 1.470920 13 H 6.190442 3.300195 3.670664 4.212524 2.164485 14 C 4.632188 3.089546 2.987846 4.139310 2.478554 15 H 3.656540 2.990129 2.694145 3.960343 2.774718 16 H 5.409921 4.138429 3.956716 5.200646 3.473555 11 12 13 14 15 11 H 0.000000 12 C 2.165096 0.000000 13 H 2.488449 1.093763 0.000000 14 C 3.301242 1.333221 2.120968 0.000000 15 H 3.674039 2.131522 3.103410 1.082624 0.000000 16 H 4.213799 2.126713 2.497310 1.080099 1.805988 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 -2.812005 0.426076 -0.255944 2 1 0 -3.816817 0.690796 0.043662 3 1 0 -2.316491 1.207940 -0.816350 4 6 0 -2.244158 -0.738837 0.031040 5 1 0 -1.236921 -1.001840 -0.270888 6 1 0 -2.737737 -1.522526 0.589213 7 6 0 1.346380 -1.501504 0.377346 8 1 0 1.067980 -1.291119 1.400863 9 1 0 1.342014 -2.555540 0.141667 10 6 0 1.675474 -0.555958 -0.503407 11 1 0 1.962810 -0.805210 -1.529023 12 6 0 1.706803 0.882359 -0.197028 13 1 0 2.592787 1.403368 -0.571061 14 6 0 0.746018 1.527895 0.464527 15 1 0 -0.148059 1.046687 0.840212 16 1 0 0.779363 2.587257 0.672505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407338 1.6233824 1.2740107 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 130.7220610009 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000087 -0.000192 0.000044 Ang= -0.02 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) = 0.705841644014E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0034 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 -0.000016596 -0.000007514 0.000010983 2 1 0.000004322 0.000026606 -0.000018444 3 1 -0.000017403 0.000011365 0.000001736 4 6 0.000012352 0.000007988 0.000006613 5 1 -0.000006887 -0.000032341 0.000013930 6 1 0.000021690 -0.000005369 -0.000014076 7 6 0.000011986 -0.000017498 -0.000016244 8 1 -0.000010961 0.000009947 0.000029592 9 1 -0.000002660 -0.000002195 -0.000002055 10 6 0.000010543 0.000003208 -0.000016737 11 1 -0.000001767 0.000000179 0.000001036 12 6 -0.000018160 -0.000001648 0.000008102 13 1 -0.000000981 -0.000002170 0.000002999 14 6 -0.000018872 0.000001346 -0.000009280 15 1 0.000041093 0.000005516 -0.000005527 16 1 -0.000007698 0.000002580 0.000007372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041093 RMS 0.000013812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035339 RMS 0.000007878 Search for a local minimum. Step number 93 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 DE= -2.89D-07 DEPred=-2.57D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.89D-02 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 1 ITU= -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00003 0.00027 0.00035 0.00051 Eigenvalues --- 0.00096 0.00113 0.00996 0.01076 0.01224 Eigenvalues --- 0.01491 0.01667 0.01726 0.01874 0.02185 Eigenvalues --- 0.02395 0.03049 0.03083 0.03560 0.03797 Eigenvalues --- 0.04112 0.05113 0.06271 0.07515 0.08122 Eigenvalues --- 0.10540 0.10670 0.10908 0.19140 0.24010 Eigenvalues --- 0.25380 0.26325 0.26971 0.27231 0.27315 Eigenvalues --- 0.27458 0.27705 0.28117 0.42226 0.64381 Eigenvalues --- 0.78496 0.83715 Eigenvalue 1 is 1.44D-05 Eigenvector: R10 R9 D17 D4 D8 1 -0.60231 -0.35522 -0.22484 0.18800 0.18787 D3 D7 A16 D45 D42 1 0.15924 0.15911 0.13671 0.13484 0.13458 Eigenvalue 2 is 2.97D-05 Eigenvector: D26 D25 D20 D24 D19 1 -0.33706 -0.32931 -0.26609 -0.26608 -0.26543 D23 D28 D27 D29 D11 1 -0.25834 -0.22444 -0.21669 0.20936 0.18265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 93 92 91 90 89 RFO step: Lambda=-1.65143644D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.86665 -0.54696 -0.44716 -0.12427 0.25174 Iteration 1 RMS(Cart)= 0.00938013 RMS(Int)= 0.00006583 Iteration 2 RMS(Cart)= 0.00005968 RMS(Int)= 0.00003950 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04360 0.00000 0.00001 -0.00001 -0.00001 2.04360 R2 2.04484 0.00000 0.00001 0.00002 0.00002 2.04486 R3 2.50831 0.00004 0.00004 -0.00002 0.00002 2.50833 R4 7.16917 -0.00001 -0.00394 -0.00563 -0.00966 7.15950 R5 5.56855 0.00001 0.00727 0.00226 0.00962 5.57817 R6 2.04829 0.00000 -0.00002 0.00003 0.00001 2.04830 R7 2.04348 -0.00001 0.00000 -0.00006 -0.00003 2.04345 R8 6.96731 0.00000 0.00779 0.00304 0.01084 6.97815 R9 6.85314 0.00001 0.01966 0.01178 0.03150 6.88465 R10 7.36649 -0.00001 0.03725 0.01631 0.05348 7.41998 R11 2.04349 0.00003 -0.00009 0.00019 0.00007 2.04356 R12 2.04104 0.00000 0.00001 0.00000 0.00001 2.04105 R13 2.51985 0.00001 -0.00003 0.00005 0.00001 2.51986 R14 2.06714 0.00000 0.00001 0.00000 0.00001 2.06714 R15 2.77964 0.00001 -0.00005 0.00001 -0.00004 2.77960 R16 2.06691 0.00000 -0.00002 0.00001 -0.00001 2.06691 R17 2.51942 0.00000 0.00000 -0.00003 -0.00003 2.51939 R18 2.04586 -0.00003 -0.00009 0.00009 0.00007 2.04594 R19 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 A1 1.97370 -0.00002 -0.00014 -0.00009 -0.00013 1.97357 A2 2.15607 0.00001 -0.00001 0.00020 0.00010 2.15617 A3 2.41540 0.00000 0.00455 0.00188 0.00637 2.42177 A4 2.32591 0.00000 0.00471 0.00154 0.00626 2.33216 A5 2.15341 0.00001 0.00014 -0.00011 0.00003 2.15344 A6 0.99921 0.00001 -0.00783 -0.00192 -0.00973 0.98948 A7 1.18801 0.00000 -0.00603 -0.00038 -0.00641 1.18160 A8 1.38229 0.00000 0.00335 0.00024 0.00359 1.38588 A9 1.28456 0.00000 0.00209 -0.00078 0.00129 1.28585 A10 2.15349 0.00001 0.00016 0.00009 0.00016 2.15365 A11 2.15600 0.00000 -0.00012 0.00019 0.00002 2.15602 A12 2.23759 0.00000 -0.00483 -0.00074 -0.00553 2.23207 A13 2.22187 0.00000 -0.00410 -0.00045 -0.00453 2.21734 A14 1.97370 -0.00001 -0.00004 -0.00028 -0.00018 1.97352 A15 0.37911 0.00000 -0.00895 -0.00360 -0.01258 0.36653 A16 0.67543 0.00000 -0.00950 -0.00382 -0.01332 0.66211 A17 1.81946 -0.00001 0.00786 0.00185 0.00967 1.82913 A18 1.74918 0.00000 -0.00095 0.00034 -0.00061 1.74857 A19 1.60243 -0.00001 -0.00447 -0.00423 -0.00873 1.59369 A20 1.97725 0.00000 -0.00009 0.00006 -0.00004 1.97722 A21 2.15406 0.00000 0.00007 0.00001 0.00009 2.15415 A22 2.15181 0.00000 0.00003 -0.00007 -0.00006 2.15176 A23 1.61353 -0.00001 -0.00736 -0.00492 -0.01227 1.60127 A24 2.12062 0.00000 -0.00006 0.00004 0.00000 2.12063 A25 2.16646 -0.00001 0.00012 -0.00007 0.00001 2.16647 A26 1.99600 0.00000 -0.00006 0.00003 -0.00001 1.99599 A27 1.99524 -0.00001 0.00002 0.00003 0.00006 1.99530 A28 2.16695 0.00001 -0.00001 -0.00008 -0.00011 2.16685 A29 2.12092 -0.00001 -0.00001 0.00005 0.00005 2.12097 A30 2.02752 0.00000 -0.00465 -0.00261 -0.00730 2.02022 A31 1.92877 -0.00001 0.00029 -0.00046 -0.00021 1.92855 A32 2.15570 -0.00001 -0.00002 0.00001 0.00002 2.15572 A33 2.15100 0.00001 0.00000 0.00001 -0.00003 2.15097 A34 1.97646 0.00000 0.00001 -0.00001 0.00001 1.97646 D1 3.14108 0.00000 -0.00023 0.00002 -0.00019 3.14089 D2 -0.00034 0.00000 -0.00016 0.00008 -0.00008 -0.00042 D3 -2.68463 0.00000 -0.01109 -0.00445 -0.01557 -2.70019 D4 -2.30949 0.00000 -0.01308 -0.00489 -0.01792 -2.32741 D5 0.00195 0.00000 -0.00029 0.00006 -0.00022 0.00173 D6 -3.13947 0.00000 -0.00023 0.00011 -0.00011 -3.13958 D7 0.45943 0.00000 -0.01116 -0.00442 -0.01559 0.44383 D8 0.83456 0.00000 -0.01315 -0.00485 -0.01795 0.81661 D9 -0.66577 0.00000 0.00849 0.00280 0.01127 -0.65450 D10 2.47599 0.00000 0.00855 0.00285 0.01138 2.48737 D11 -0.20830 0.00000 -0.00238 -0.00168 -0.00411 -0.21240 D12 0.16684 0.00000 -0.00437 -0.00211 -0.00646 0.16038 D13 -0.84777 0.00000 0.00678 0.00144 0.00825 -0.83953 D14 2.29399 0.00001 0.00685 0.00149 0.00835 2.30234 D15 -0.39029 0.00000 -0.00408 -0.00304 -0.00713 -0.39742 D16 -0.01516 0.00001 -0.00607 -0.00348 -0.00949 -0.02465 D17 -3.12130 0.00001 0.01457 0.00670 0.02132 -3.09999 D18 -0.56063 0.00001 0.00828 0.00230 0.01066 -0.54997 D19 -1.57270 -0.00001 0.00248 0.00311 0.00552 -1.56719 D20 0.98797 0.00000 -0.00381 -0.00130 -0.00514 0.98283 D21 0.90679 0.00000 0.00729 0.00480 0.01205 0.91884 D22 -2.81572 0.00000 0.00100 0.00040 0.00139 -2.81433 D23 -2.69600 0.00000 0.00173 0.00119 0.00294 -2.69306 D24 -0.52634 0.00000 0.00052 0.00016 0.00072 -0.52561 D25 -1.20881 0.00001 0.00562 -0.00023 0.00541 -1.20340 D26 0.96085 0.00001 0.00441 -0.00127 0.00319 0.96405 D27 0.83511 -0.00001 -0.00651 -0.00244 -0.00900 0.82611 D28 3.00477 0.00000 -0.00773 -0.00348 -0.01122 2.99356 D29 1.06343 0.00001 0.00321 0.00119 0.00447 1.06789 D30 -1.43504 0.00000 -0.00240 -0.00252 -0.00492 -1.43996 D31 1.71760 -0.00001 -0.00239 -0.00260 -0.00497 1.71264 D32 -1.80571 0.00000 0.00419 0.00247 0.00666 -1.79905 D33 1.35184 0.00000 0.00413 0.00247 0.00660 1.35845 D34 3.12986 0.00000 -0.00004 0.00007 0.00001 3.12987 D35 0.00423 0.00000 -0.00010 0.00007 -0.00004 0.00418 D36 0.00041 0.00000 -0.00002 -0.00002 -0.00004 0.00037 D37 -3.12523 -0.00001 -0.00008 -0.00002 -0.00009 -3.12532 D38 2.35455 0.00000 0.00024 -0.00039 -0.00016 2.35439 D39 -0.79990 0.00000 0.00020 -0.00037 -0.00019 -0.80009 D40 -0.77210 0.00000 0.00019 -0.00039 -0.00021 -0.77231 D41 2.35663 0.00000 0.00014 -0.00037 -0.00024 2.35639 D42 -0.65022 0.00000 -0.00725 -0.00540 -0.01263 -0.66286 D43 0.00306 0.00000 -0.00003 -0.00002 -0.00010 0.00296 D44 -3.12996 0.00000 0.00011 -0.00004 0.00008 -3.12989 D45 2.47762 0.00000 -0.00730 -0.00538 -0.01266 2.46496 D46 3.13090 0.00000 -0.00008 0.00000 -0.00013 3.13077 D47 -0.00212 0.00000 0.00006 -0.00002 0.00005 -0.00207 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.034369 0.001800 NO RMS Displacement 0.009390 0.001200 NO Predicted change in Energy=-3.330088D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.697732 0.692970 -0.493960 2 1 0 -3.691882 1.071127 -0.298657 3 1 0 -2.074085 1.396349 -1.029917 4 6 0 -2.284063 -0.510945 -0.118024 5 1 0 -1.287183 -0.887864 -0.315587 6 1 0 -2.905751 -1.216357 0.416022 7 6 0 1.177138 -1.616046 0.541305 8 1 0 0.855987 -1.335621 1.535118 9 1 0 1.080851 -2.673567 0.343978 10 6 0 1.656876 -0.746280 -0.348332 11 1 0 1.983040 -1.066402 -1.342174 12 6 0 1.814364 0.693635 -0.092629 13 1 0 2.771074 1.107906 -0.423382 14 6 0 0.883273 1.458758 0.477537 15 1 0 -0.077610 1.084912 0.807845 16 1 0 1.010510 2.517556 0.648923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081425 0.000000 3 H 1.082094 1.804932 0.000000 4 C 1.327351 2.125448 2.124478 0.000000 5 H 2.126148 3.101694 2.519348 1.083914 0.000000 6 H 2.125293 2.522172 3.099781 1.081345 1.806355 7 C 4.627953 5.624392 4.702522 3.692679 2.708762 8 H 4.567413 5.462443 4.756931 3.643198 2.866840 9 H 5.129660 6.100385 5.329674 4.026541 3.038313 10 C 4.588601 5.649305 4.356086 3.954671 2.947643 11 H 5.071931 6.153267 4.756355 4.473840 3.432217 12 C 4.529910 5.523015 4.061078 4.271858 3.488617 13 H 5.484979 6.464264 4.891487 5.316797 4.523734 14 C 3.788645 4.656692 3.319982 3.777094 3.293412 15 H 2.951839 3.779880 2.731350 2.876183 2.572355 16 H 4.287932 5.010246 3.686508 4.540291 4.219782 6 7 8 9 10 6 H 0.000000 7 C 4.104318 0.000000 8 H 3.926483 1.081406 0.000000 9 H 4.245191 1.080075 1.805403 0.000000 10 C 4.650029 1.333452 2.129819 2.127330 0.000000 11 H 5.197500 2.121104 3.101861 2.498006 1.093885 12 C 5.117254 2.478418 2.772351 3.473719 1.470899 13 H 6.191376 3.300177 3.670709 4.212510 2.164504 14 C 4.638612 3.089472 2.987939 4.139201 2.478450 15 H 3.667116 2.990084 2.694348 3.960223 2.774608 16 H 5.416036 4.138358 3.956791 5.200548 3.473461 11 12 13 14 15 11 H 0.000000 12 C 2.165074 0.000000 13 H 2.488533 1.093760 0.000000 14 C 3.301101 1.333204 2.120977 0.000000 15 H 3.673828 2.131553 3.103458 1.082664 0.000000 16 H 4.213673 2.126680 2.497305 1.080100 1.806026 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 -2.806473 0.425549 -0.257257 2 1 0 -3.814925 0.690552 0.029583 3 1 0 -2.302571 1.208712 -0.808315 4 6 0 -2.243861 -0.740977 0.033512 5 1 0 -1.233009 -1.004386 -0.255733 6 1 0 -2.745767 -1.525890 0.582429 7 6 0 1.353385 -1.500537 0.378135 8 1 0 1.086406 -1.290377 1.404778 9 1 0 1.349371 -2.554729 0.143135 10 6 0 1.669256 -0.554611 -0.507044 11 1 0 1.945233 -0.803701 -1.535818 12 6 0 1.699841 0.883987 -0.202011 13 1 0 2.579847 1.407422 -0.586610 14 6 0 0.744790 1.527000 0.470183 15 1 0 -0.143493 1.043322 0.856407 16 1 0 0.777279 2.586609 0.677034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3335066 1.6267323 1.2767557 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 130.7438971849 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000200 -0.000432 -0.000426 Ang= -0.07 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) = 0.705838134311E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0034 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 -0.000002504 -0.000019159 0.000010916 2 1 0.000004260 0.000016782 -0.000009714 3 1 -0.000008358 0.000001775 0.000000494 4 6 0.000000706 0.000018381 0.000004380 5 1 -0.000004177 -0.000009749 0.000005396 6 1 0.000008726 -0.000006378 -0.000009855 7 6 0.000004613 -0.000017080 -0.000005139 8 1 -0.000001294 0.000008985 0.000006353 9 1 -0.000001650 -0.000004294 0.000001256 10 6 0.000013010 -0.000014387 -0.000015087 11 1 -0.000001519 -0.000002043 0.000000722 12 6 -0.000011667 -0.000007790 0.000007103 13 1 0.000000532 -0.000002525 0.000004329 14 6 -0.000058481 0.000020158 -0.000001444 15 1 0.000068003 0.000013422 -0.000012840 16 1 -0.000010196 0.000003904 0.000013128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068003 RMS 0.000015897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053515 RMS 0.000008292 Search for a local minimum. Step number 94 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 91 92 93 94 DE= -3.51D-07 DEPred=-3.33D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.15D-02 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 1 ITU= 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00003 0.00026 0.00036 0.00056 Eigenvalues --- 0.00097 0.00116 0.00942 0.01075 0.01224 Eigenvalues --- 0.01481 0.01621 0.01706 0.01872 0.02100 Eigenvalues --- 0.02376 0.02652 0.03052 0.03565 0.03760 Eigenvalues --- 0.04135 0.05116 0.06270 0.07506 0.08132 Eigenvalues --- 0.10535 0.10660 0.10908 0.18975 0.23951 Eigenvalues --- 0.25576 0.26304 0.26963 0.27218 0.27314 Eigenvalues --- 0.27459 0.27718 0.28035 0.42547 0.65518 Eigenvalues --- 0.78151 0.83182 Eigenvalue 1 is 1.25D-05 Eigenvector: R10 R9 D17 D8 D4 1 -0.58048 -0.32324 -0.24155 0.20398 0.20307 D7 D3 A16 D18 A15 1 0.17497 0.17406 0.14954 -0.14289 0.14091 Eigenvalue 2 is 2.65D-05 Eigenvector: D26 D25 D20 D24 D23 1 0.33546 0.32343 0.27179 0.26356 0.25152 D19 D28 D27 D29 D22 1 0.24997 0.24012 0.22809 -0.21400 0.17493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 94 93 92 91 90 RFO step: Lambda=-1.62669891D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49314 1.28564 -1.82034 -0.62491 0.66646 Iteration 1 RMS(Cart)= 0.01412632 RMS(Int)= 0.00018668 Iteration 2 RMS(Cart)= 0.00014001 RMS(Int)= 0.00013224 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04360 0.00000 -0.00001 -0.00001 -0.00002 2.04358 R2 2.04486 0.00000 0.00003 0.00001 0.00004 2.04490 R3 2.50833 0.00000 0.00000 -0.00001 -0.00001 2.50832 R4 7.15950 -0.00002 -0.01104 -0.00586 -0.01713 7.14237 R5 5.57817 0.00002 0.01340 -0.00290 0.01077 5.58894 R6 2.04830 0.00000 0.00000 0.00002 0.00001 2.04831 R7 2.04345 0.00000 -0.00001 -0.00002 0.00007 2.04351 R8 6.97815 0.00000 0.01846 0.00084 0.01932 6.99747 R9 6.88465 0.00000 0.04568 0.00206 0.04791 6.93255 R10 7.41998 0.00000 0.07930 0.00594 0.08502 7.50500 R11 2.04356 0.00001 -0.00002 -0.00004 -0.00010 2.04346 R12 2.04105 0.00000 0.00001 0.00000 0.00001 2.04106 R13 2.51986 0.00001 -0.00006 0.00002 -0.00006 2.51980 R14 2.06714 0.00000 0.00000 0.00000 0.00001 2.06715 R15 2.77960 0.00002 -0.00001 0.00003 0.00001 2.77961 R16 2.06691 0.00000 -0.00002 0.00002 0.00000 2.06691 R17 2.51939 0.00002 0.00006 -0.00001 0.00008 2.51947 R18 2.04594 -0.00005 -0.00018 -0.00005 -0.00003 2.04591 R19 2.04109 0.00000 0.00000 0.00000 0.00000 2.04110 A1 1.97357 -0.00001 -0.00012 -0.00012 0.00020 1.97377 A2 2.15617 0.00001 0.00005 0.00013 -0.00014 2.15603 A3 2.42177 -0.00001 0.01102 -0.00046 0.01037 2.43214 A4 2.33216 0.00000 0.01124 -0.00031 0.01099 2.34316 A5 2.15344 0.00000 0.00007 -0.00001 -0.00005 2.15339 A6 0.98948 0.00000 -0.01569 -0.00161 -0.01713 0.97234 A7 1.18160 0.00000 -0.01171 -0.00087 -0.01252 1.16908 A8 1.38588 0.00000 0.00535 0.00149 0.00678 1.39266 A9 1.28585 0.00000 0.00246 0.00097 0.00333 1.28919 A10 2.15365 0.00001 -0.00003 -0.00005 -0.00044 2.15320 A11 2.15602 0.00000 0.00002 0.00007 -0.00007 2.15595 A12 2.23207 0.00000 -0.00806 -0.00173 -0.00971 2.22235 A13 2.21734 0.00000 -0.00688 -0.00164 -0.00848 2.20887 A14 1.97352 -0.00001 0.00001 -0.00002 0.00051 1.97403 A15 0.36653 0.00000 -0.01885 -0.00110 -0.02000 0.34653 A16 0.66211 0.00000 -0.02008 -0.00115 -0.02128 0.64083 A17 1.82913 0.00000 0.01444 0.00189 0.01616 1.84529 A18 1.74857 0.00000 -0.00093 0.00046 -0.00045 1.74812 A19 1.59369 0.00000 -0.01146 -0.00096 -0.01253 1.58116 A20 1.97722 0.00000 -0.00014 0.00014 -0.00003 1.97719 A21 2.15415 -0.00001 0.00010 -0.00018 -0.00001 2.15414 A22 2.15176 0.00000 0.00004 0.00004 0.00004 2.15180 A23 1.60127 0.00000 -0.01691 -0.00079 -0.01770 1.58357 A24 2.12063 0.00000 0.00000 -0.00001 0.00004 2.12067 A25 2.16647 -0.00001 0.00004 0.00000 -0.00007 2.16640 A26 1.99599 0.00001 -0.00003 0.00001 0.00003 1.99602 A27 1.99530 -0.00001 -0.00001 -0.00006 -0.00003 1.99527 A28 2.16685 0.00001 0.00000 0.00010 0.00003 2.16688 A29 2.12097 -0.00001 0.00001 -0.00005 0.00000 2.12096 A30 2.02022 -0.00001 -0.00908 -0.00061 -0.00982 2.01040 A31 1.92855 0.00000 -0.00045 -0.00039 -0.00093 1.92763 A32 2.15572 -0.00002 -0.00004 -0.00004 0.00002 2.15574 A33 2.15097 0.00002 0.00012 0.00000 -0.00001 2.15096 A34 1.97646 0.00000 -0.00008 0.00004 -0.00001 1.97646 D1 3.14089 0.00000 -0.00029 0.00015 -0.00007 3.14082 D2 -0.00042 0.00000 -0.00009 0.00012 0.00005 -0.00037 D3 -2.70019 0.00000 -0.02355 -0.00109 -0.02461 -2.72481 D4 -2.32741 0.00000 -0.02721 -0.00165 -0.02877 -2.35618 D5 0.00173 0.00000 -0.00042 0.00019 -0.00017 0.00157 D6 -3.13958 0.00000 -0.00022 0.00016 -0.00004 -3.13963 D7 0.44383 0.00000 -0.02368 -0.00105 -0.02471 0.41912 D8 0.81661 0.00000 -0.02734 -0.00161 -0.02887 0.78775 D9 -0.65450 0.00000 0.01865 0.00089 0.01948 -0.63502 D10 2.48737 0.00000 0.01885 0.00086 0.01961 2.50697 D11 -0.21240 0.00000 -0.00461 -0.00036 -0.00506 -0.21746 D12 0.16038 0.00000 -0.00827 -0.00091 -0.00922 0.15116 D13 -0.83953 0.00000 0.01491 0.00042 0.01540 -0.82413 D14 2.30234 0.00001 0.01511 0.00039 0.01552 2.31787 D15 -0.39742 0.00000 -0.00835 -0.00083 -0.00915 -0.40657 D16 -0.02465 0.00000 -0.01201 -0.00139 -0.01330 -0.03795 D17 -3.09999 0.00000 0.02932 0.00344 0.03296 -3.06702 D18 -0.54997 0.00001 0.01595 0.00204 0.01829 -0.53168 D19 -1.56719 -0.00001 0.00395 0.00168 0.00535 -1.56183 D20 0.98283 0.00000 -0.00942 0.00028 -0.00932 0.97351 D21 0.91884 -0.00001 0.01495 0.00156 0.01641 0.93525 D22 -2.81433 0.00000 0.00158 0.00016 0.00174 -2.81259 D23 -2.69306 0.00000 0.00300 0.00001 0.00302 -2.69004 D24 -0.52561 0.00000 0.00014 -0.00010 0.00014 -0.52547 D25 -1.20340 0.00000 0.00526 0.00339 0.00875 -1.19465 D26 0.96405 0.00000 0.00240 0.00328 0.00588 0.96992 D27 0.82611 0.00000 -0.01507 -0.00083 -0.01603 0.81007 D28 2.99356 0.00000 -0.01793 -0.00094 -0.01891 2.97464 D29 1.06789 0.00001 0.00832 0.00026 0.00881 1.07671 D30 -1.43996 0.00000 -0.00643 -0.00096 -0.00743 -1.44739 D31 1.71264 0.00000 -0.00648 -0.00092 -0.00741 1.70523 D32 -1.79905 0.00000 0.00892 0.00011 0.00900 -1.79005 D33 1.35845 -0.00001 0.00884 0.00012 0.00892 1.36736 D34 3.12987 0.00000 0.00002 -0.00002 -0.00005 3.12982 D35 0.00418 0.00000 -0.00005 -0.00001 -0.00013 0.00405 D36 0.00037 0.00000 -0.00003 0.00002 -0.00003 0.00034 D37 -3.12532 -0.00001 -0.00010 0.00003 -0.00011 -3.12543 D38 2.35439 0.00000 -0.00087 0.00050 -0.00041 2.35398 D39 -0.80009 0.00000 -0.00094 0.00051 -0.00048 -0.80057 D40 -0.77231 0.00000 -0.00094 0.00051 -0.00049 -0.77280 D41 2.35639 0.00000 -0.00102 0.00052 -0.00055 2.35584 D42 -0.66286 0.00000 -0.01589 -0.00188 -0.01769 -0.68055 D43 0.00296 0.00000 0.00008 0.00015 0.00007 0.00303 D44 -3.12989 0.00000 0.00016 -0.00010 0.00009 -3.12980 D45 2.46496 0.00000 -0.01597 -0.00186 -0.01776 2.44719 D46 3.13077 0.00000 0.00000 0.00017 0.00000 3.13077 D47 -0.00207 0.00000 0.00009 -0.00008 0.00002 -0.00206 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.051331 0.001800 NO RMS Displacement 0.014144 0.001200 NO Predicted change in Energy=-3.076846D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.688356 0.694560 -0.498760 2 1 0 -3.686104 1.074100 -0.325820 3 1 0 -2.050402 1.398576 -1.016785 4 6 0 -2.286474 -0.511730 -0.117712 5 1 0 -1.285863 -0.889779 -0.293046 6 1 0 -2.922435 -1.217762 0.398481 7 6 0 1.184995 -1.616653 0.545250 8 1 0 0.878443 -1.336920 1.543797 9 1 0 1.088848 -2.674527 0.349725 10 6 0 1.648277 -0.745717 -0.351886 11 1 0 1.960033 -1.065098 -1.350583 12 6 0 1.805194 0.694756 -0.098942 13 1 0 2.755586 1.111803 -0.444109 14 6 0 0.880390 1.457293 0.484861 15 1 0 -0.074296 1.080687 0.829636 16 1 0 1.006971 2.516540 0.653958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081416 0.000000 3 H 1.082115 1.805059 0.000000 4 C 1.327344 2.125354 2.124460 0.000000 5 H 2.125896 3.101460 2.518906 1.083922 0.000000 6 H 2.125279 2.521990 3.099781 1.081380 1.806696 7 C 4.629742 5.632630 4.690346 3.702901 2.708547 8 H 4.584867 5.490316 4.755801 3.668549 2.873699 9 H 5.132051 6.108088 5.320940 4.035962 3.039364 10 C 4.571910 5.636315 4.326698 3.948653 2.938264 11 H 5.042769 6.124146 4.718548 4.456345 3.418327 12 C 4.511302 5.509059 4.025347 4.265878 3.478946 13 H 5.460181 6.442886 4.848475 5.307048 4.512478 14 C 3.779580 4.653699 3.293620 3.777457 3.287330 15 H 2.957540 3.792134 2.723108 2.885653 2.571196 16 H 4.278295 5.006551 3.659064 4.540118 4.213895 6 7 8 9 10 6 H 0.000000 7 C 4.129363 0.000000 8 H 3.971475 1.081352 0.000000 9 H 4.267895 1.080080 1.805345 0.000000 10 C 4.655887 1.333421 2.129737 2.127329 0.000000 11 H 5.188547 2.121103 3.101800 2.498054 1.093888 12 C 5.124025 2.478354 2.772213 3.473690 1.470907 13 H 6.194897 3.300008 3.670379 4.212420 2.164491 14 C 4.650254 3.089591 2.988139 4.139282 2.478518 15 H 3.685194 2.990373 2.694914 3.960411 2.774709 16 H 5.426832 4.138452 3.956954 5.200619 3.473517 11 12 13 14 15 11 H 0.000000 12 C 2.165101 0.000000 13 H 2.488674 1.093760 0.000000 14 C 3.301051 1.333249 2.121015 0.000000 15 H 3.673724 2.131592 3.103486 1.082649 0.000000 16 H 4.213625 2.126715 2.497336 1.080102 1.806011 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 -2.797940 0.424846 -0.258620 2 1 0 -3.811902 0.690200 0.007707 3 1 0 -2.280158 1.210450 -0.793131 4 6 0 -2.244492 -0.744900 0.036726 5 1 0 -1.228041 -1.008384 -0.232141 6 1 0 -2.760240 -1.532231 0.569170 7 6 0 1.364616 -1.498902 0.379206 8 1 0 1.113606 -1.288928 1.409850 9 1 0 1.361973 -2.553376 0.145431 10 6 0 1.661105 -0.552426 -0.512022 11 1 0 1.921334 -0.801244 -1.544960 12 6 0 1.689389 0.886643 -0.208957 13 1 0 2.560509 1.414006 -0.608145 14 6 0 0.741987 1.525695 0.477770 15 1 0 -0.137576 1.038080 0.878678 16 1 0 0.772499 2.585696 0.682921 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3234892 1.6313222 1.2804348 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 130.7734004096 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000331 -0.000583 -0.000719 Ang= -0.11 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) = 0.705835156999E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0034 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 -0.000028219 -0.000005328 0.000018085 2 1 0.000004362 0.000032320 -0.000017027 3 1 -0.000014483 0.000000987 0.000000163 4 6 0.000007274 0.000017536 0.000003555 5 1 -0.000009248 -0.000044117 0.000017760 6 1 0.000041798 -0.000000952 -0.000022013 7 6 -0.000003933 -0.000048989 0.000003777 8 1 -0.000012676 0.000012477 0.000032497 9 1 0.000000683 -0.000006132 -0.000000606 10 6 0.000018415 0.000017728 -0.000037269 11 1 -0.000001132 0.000000217 -0.000000057 12 6 -0.000048243 0.000025981 0.000024555 13 1 0.000000207 0.000000504 0.000005906 14 6 -0.000024971 -0.000017058 -0.000025892 15 1 0.000077986 0.000013272 -0.000017819 16 1 -0.000007821 0.000001555 0.000014384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077986 RMS 0.000023105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057313 RMS 0.000012729 Search for a local minimum. Step number 95 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 92 93 94 95 DE= -2.98D-07 DEPred=-3.08D-07 R= 9.68D-01 Trust test= 9.68D-01 RLast= 1.45D-01 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 1 ITU= 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00003 0.00026 0.00035 0.00053 Eigenvalues --- 0.00096 0.00114 0.00963 0.01071 0.01223 Eigenvalues --- 0.01478 0.01656 0.01733 0.01873 0.02187 Eigenvalues --- 0.02365 0.02575 0.03063 0.03575 0.03753 Eigenvalues --- 0.04134 0.05104 0.06275 0.07493 0.08097 Eigenvalues --- 0.10515 0.10649 0.10891 0.18760 0.24007 Eigenvalues --- 0.25446 0.26344 0.26957 0.27201 0.27312 Eigenvalues --- 0.27454 0.27650 0.27963 0.42506 0.65472 Eigenvalues --- 0.78975 0.83429 Eigenvalue 1 is 1.42D-05 Eigenvector: R10 R9 D17 D8 D4 1 -0.58063 -0.34877 -0.23613 0.19728 0.19627 D7 D3 A16 A15 D21 1 0.17161 0.17060 0.14774 0.13882 -0.13237 Eigenvalue 2 is 2.83D-05 Eigenvector: D26 D25 D20 D19 D24 1 0.33803 0.33019 0.27122 0.26441 0.26436 D23 D28 D27 D29 D11 1 0.25652 0.23096 0.22312 -0.21388 -0.17934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 95 94 93 92 91 RFO step: Lambda=-4.09534876D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.27526 1.39043 0.72319 -1.80156 0.41268 Iteration 1 RMS(Cart)= 0.00211425 RMS(Int)= 0.00011266 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00011258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R2 2.04490 -0.00001 0.00000 0.00001 0.00001 2.04491 R3 2.50832 0.00004 0.00003 -0.00001 0.00000 2.50831 R4 7.14237 -0.00002 0.00217 -0.00502 -0.00303 7.13934 R5 5.58894 0.00002 0.00394 -0.00309 0.00107 5.59001 R6 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R7 2.04351 -0.00002 -0.00009 0.00000 0.00000 2.04351 R8 6.99747 0.00000 0.00172 0.00144 0.00317 7.00064 R9 6.93255 0.00001 0.00540 0.00183 0.00737 6.93992 R10 7.50500 -0.00002 0.00802 0.00486 0.01268 7.51768 R11 2.04346 0.00003 0.00010 -0.00013 -0.00005 2.04341 R12 2.04106 0.00001 0.00001 0.00000 0.00000 2.04106 R13 2.51980 0.00005 0.00001 0.00000 0.00000 2.51980 R14 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R15 2.77961 0.00002 -0.00002 0.00002 0.00001 2.77963 R16 2.06691 0.00000 -0.00001 0.00001 0.00000 2.06691 R17 2.51947 -0.00003 -0.00006 0.00002 0.00001 2.51948 R18 2.04591 -0.00006 -0.00016 -0.00011 -0.00010 2.04581 R19 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 A1 1.97377 -0.00002 -0.00011 -0.00047 -0.00026 1.97351 A2 2.15603 0.00001 0.00007 0.00034 0.00019 2.15623 A3 2.43214 -0.00001 0.00134 -0.00027 0.00094 2.43308 A4 2.34316 0.00000 0.00120 -0.00008 0.00120 2.34436 A5 2.15339 0.00000 0.00004 0.00013 0.00006 2.15345 A6 0.97234 0.00000 -0.00077 -0.00168 -0.00231 0.97004 A7 1.16908 0.00000 -0.00040 -0.00126 -0.00160 1.16748 A8 1.39266 0.00000 -0.00020 0.00145 0.00116 1.39382 A9 1.28919 0.00000 -0.00051 0.00121 0.00058 1.28977 A10 2.15320 0.00001 0.00035 0.00005 0.00003 2.15323 A11 2.15595 0.00000 0.00007 0.00010 0.00004 2.15600 A12 2.22235 0.00001 -0.00034 -0.00136 -0.00167 2.22069 A13 2.20887 0.00000 0.00055 -0.00183 -0.00128 2.20759 A14 1.97403 -0.00002 -0.00041 -0.00015 -0.00008 1.97396 A15 0.34653 0.00000 -0.00277 -0.00017 -0.00296 0.34358 A16 0.64083 0.00000 -0.00286 -0.00026 -0.00317 0.63766 A17 1.84529 -0.00001 0.00149 0.00117 0.00250 1.84779 A18 1.74812 0.00001 -0.00052 0.00048 -0.00001 1.74810 A19 1.58116 -0.00001 -0.00112 -0.00067 -0.00190 1.57926 A20 1.97719 0.00000 -0.00010 0.00014 0.00001 1.97720 A21 2.15414 -0.00001 0.00017 -0.00027 -0.00005 2.15409 A22 2.15180 0.00001 -0.00007 0.00014 0.00003 2.15183 A23 1.58357 -0.00001 -0.00179 -0.00061 -0.00242 1.58115 A24 2.12067 0.00000 -0.00002 -0.00004 -0.00003 2.12064 A25 2.16640 0.00000 0.00007 0.00006 0.00007 2.16647 A26 1.99602 0.00000 -0.00005 -0.00002 -0.00004 1.99598 A27 1.99527 -0.00001 0.00002 -0.00007 -0.00002 1.99524 A28 2.16688 0.00002 -0.00005 0.00014 0.00004 2.16692 A29 2.12096 -0.00001 0.00003 -0.00007 -0.00001 2.12095 A30 2.01040 0.00000 -0.00135 0.00005 -0.00144 2.00896 A31 1.92763 -0.00001 0.00057 -0.00062 -0.00010 1.92753 A32 2.15574 -0.00001 -0.00007 -0.00007 -0.00004 2.15570 A33 2.15096 0.00001 0.00012 0.00003 0.00005 2.15100 A34 1.97646 0.00000 -0.00005 0.00004 -0.00001 1.97645 D1 3.14082 0.00000 -0.00017 0.00008 -0.00002 3.14081 D2 -0.00037 0.00000 -0.00006 0.00000 -0.00005 -0.00042 D3 -2.72481 0.00000 -0.00364 0.00001 -0.00357 -2.72838 D4 -2.35618 0.00001 -0.00371 -0.00057 -0.00423 -2.36041 D5 0.00157 0.00000 -0.00023 0.00015 -0.00003 0.00154 D6 -3.13963 0.00000 -0.00012 0.00006 -0.00006 -3.13968 D7 0.41912 0.00000 -0.00370 0.00008 -0.00359 0.41554 D8 0.78775 0.00001 -0.00377 -0.00051 -0.00424 0.78350 D9 -0.63502 0.00000 0.00123 0.00118 0.00238 -0.63264 D10 2.50697 0.00000 0.00133 0.00110 0.00235 2.50932 D11 -0.21746 0.00000 -0.00224 0.00112 -0.00118 -0.21864 D12 0.15116 0.00001 -0.00231 0.00053 -0.00183 0.14933 D13 -0.82413 0.00001 0.00094 0.00083 0.00186 -0.82227 D14 2.31787 0.00001 0.00105 0.00075 0.00183 2.31970 D15 -0.40657 0.00001 -0.00253 0.00076 -0.00170 -0.40827 D16 -0.03795 0.00002 -0.00260 0.00018 -0.00236 -0.04030 D17 -3.06702 0.00001 0.00321 0.00202 0.00538 -3.06164 D18 -0.53168 0.00002 0.00190 0.00130 0.00342 -0.52826 D19 -1.56183 -0.00001 0.00223 -0.00061 0.00142 -1.56042 D20 0.97351 0.00000 0.00092 -0.00133 -0.00054 0.97297 D21 0.93525 0.00000 0.00313 -0.00035 0.00272 0.93796 D22 -2.81259 0.00000 0.00182 -0.00107 0.00076 -2.81184 D23 -2.69004 0.00000 0.00303 -0.00191 0.00112 -2.68892 D24 -0.52547 0.00000 0.00251 -0.00185 0.00073 -0.52474 D25 -1.19465 0.00001 0.00105 0.00193 0.00309 -1.19156 D26 0.96992 0.00002 0.00053 0.00198 0.00270 0.97262 D27 0.81007 -0.00001 0.00030 -0.00180 -0.00161 0.80846 D28 2.97464 0.00000 -0.00022 -0.00174 -0.00200 2.97264 D29 1.07671 0.00001 -0.00099 0.00139 0.00061 1.07732 D30 -1.44739 -0.00001 -0.00058 -0.00063 -0.00125 -1.44864 D31 1.70523 -0.00001 -0.00059 -0.00062 -0.00124 1.70399 D32 -1.79005 -0.00001 0.00147 -0.00014 0.00129 -1.78876 D33 1.36736 -0.00001 0.00147 -0.00014 0.00128 1.36865 D34 3.12982 0.00000 0.00003 0.00000 -0.00001 3.12981 D35 0.00405 0.00000 0.00004 0.00000 -0.00002 0.00403 D36 0.00034 0.00000 0.00001 0.00001 0.00000 0.00034 D37 -3.12543 -0.00001 0.00002 0.00001 -0.00001 -3.12544 D38 2.35398 0.00000 -0.00087 0.00053 -0.00037 2.35361 D39 -0.80057 0.00000 -0.00089 0.00055 -0.00039 -0.80095 D40 -0.77280 -0.00001 -0.00087 0.00053 -0.00038 -0.77318 D41 2.35584 -0.00001 -0.00089 0.00055 -0.00040 2.35544 D42 -0.68055 0.00000 -0.00132 -0.00117 -0.00240 -0.68295 D43 0.00303 0.00000 -0.00003 0.00025 0.00010 0.00313 D44 -3.12980 0.00000 0.00007 -0.00010 0.00000 -3.12980 D45 2.44719 0.00000 -0.00133 -0.00115 -0.00242 2.44477 D46 3.13077 0.00000 -0.00005 0.00027 0.00008 3.13085 D47 -0.00206 0.00000 0.00005 -0.00008 -0.00002 -0.00207 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007942 0.001800 NO RMS Displacement 0.002115 0.001200 NO Predicted change in Energy=-5.733549D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.686778 0.694718 -0.499636 2 1 0 -3.684785 1.075076 -0.330022 3 1 0 -2.046711 1.398421 -1.015483 4 6 0 -2.286942 -0.511874 -0.117403 5 1 0 -1.286024 -0.890598 -0.289492 6 1 0 -2.925009 -1.217558 0.396663 7 6 0 1.186280 -1.616860 0.545656 8 1 0 0.881968 -1.337410 1.544940 9 1 0 1.090217 -2.674759 0.350223 10 6 0 1.646977 -0.745537 -0.352430 11 1 0 1.956533 -1.064622 -1.351907 12 6 0 1.803751 0.695002 -0.099726 13 1 0 2.753266 1.112473 -0.446786 14 6 0 0.879793 1.457138 0.485950 15 1 0 -0.073952 1.080085 0.832669 16 1 0 1.006222 2.516435 0.654849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081415 0.000000 3 H 1.082119 1.804908 0.000000 4 C 1.327342 2.125460 2.124497 0.000000 5 H 2.125911 3.101543 2.518990 1.083920 0.000000 6 H 2.125301 2.522202 3.099824 1.081379 1.806649 7 C 4.629968 5.633880 4.688422 3.704580 2.708730 8 H 4.587568 5.494615 4.755806 3.672449 2.874886 9 H 5.132380 6.109390 5.319423 4.037568 3.039571 10 C 4.569183 5.634077 4.321982 3.947855 2.937261 11 H 5.038053 6.119397 4.712294 4.453831 3.416604 12 C 4.508301 5.506498 4.019884 4.265048 3.478053 13 H 5.456316 6.439218 4.841999 5.305723 4.511418 14 C 3.777974 4.652650 3.289707 3.777467 3.286934 15 H 2.958108 3.793414 2.721908 2.886918 2.571372 16 H 4.276650 5.005300 3.655184 4.540040 4.213555 6 7 8 9 10 6 H 0.000000 7 C 4.133320 0.000000 8 H 3.978187 1.081326 0.000000 9 H 4.271725 1.080080 1.805331 0.000000 10 C 4.656930 1.333419 2.129686 2.127346 0.000000 11 H 5.187517 2.121085 3.101745 2.498057 1.093889 12 C 5.124984 2.478406 2.772239 3.473741 1.470914 13 H 6.195422 3.299946 3.670239 4.212372 2.164481 14 C 4.651718 3.089816 2.988471 4.139477 2.478553 15 H 3.687518 2.990664 2.695439 3.960669 2.774698 16 H 5.428069 4.138655 3.957249 5.200803 3.473562 11 12 13 14 15 11 H 0.000000 12 C 2.165081 0.000000 13 H 2.488728 1.093760 0.000000 14 C 3.300963 1.333254 2.121012 0.000000 15 H 3.673554 2.131529 3.103420 1.082595 0.000000 16 H 4.213564 2.126747 2.497373 1.080102 1.805962 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 -2.796492 0.424657 -0.259017 2 1 0 -3.811070 0.690690 0.004262 3 1 0 -2.276664 1.210240 -0.791577 4 6 0 -2.244652 -0.745560 0.037464 5 1 0 -1.227558 -1.009571 -0.228435 6 1 0 -2.762438 -1.532836 0.568007 7 6 0 1.366425 -1.498738 0.379170 8 1 0 1.117875 -1.288960 1.410422 9 1 0 1.364045 -2.553214 0.145399 10 6 0 1.659875 -0.551990 -0.512772 11 1 0 1.917685 -0.800591 -1.546370 12 6 0 1.687757 0.887120 -0.209830 13 1 0 2.557627 1.415084 -0.610942 14 6 0 0.741388 1.525554 0.478902 15 1 0 -0.136863 1.037317 0.881783 16 1 0 0.771553 2.585586 0.683945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3217508 1.6320687 1.2810034 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 130.7775481672 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 -0.000086 -0.000121 Ang= -0.02 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) = 0.705834634411E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0034 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 -0.000027679 0.000008342 0.000011583 2 1 0.000000855 0.000014061 -0.000007480 3 1 -0.000002261 -0.000006972 -0.000001794 4 6 0.000001625 0.000021188 0.000007903 5 1 -0.000006887 -0.000038636 0.000013861 6 1 0.000036634 0.000002228 -0.000023556 7 6 -0.000001467 -0.000041449 -0.000000506 8 1 -0.000018410 0.000013015 0.000046332 9 1 0.000001812 -0.000004764 -0.000002303 10 6 0.000018041 0.000018905 -0.000044482 11 1 -0.000000347 0.000000326 -0.000002667 12 6 -0.000049808 0.000029016 0.000028453 13 1 0.000001408 0.000000806 0.000004446 14 6 -0.000001338 -0.000023078 -0.000029061 15 1 0.000052516 0.000006249 -0.000011460 16 1 -0.000004693 0.000000762 0.000010731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052516 RMS 0.000020969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048655 RMS 0.000011138 Search for a local minimum. Step number 96 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 92 93 94 95 96 DE= -5.23D-08 DEPred=-5.73D-08 R= 9.11D-01 Trust test= 9.11D-01 RLast= 2.18D-02 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 1 ITU= 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 -1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00003 0.00025 0.00037 0.00060 Eigenvalues --- 0.00095 0.00109 0.01004 0.01067 0.01238 Eigenvalues --- 0.01479 0.01608 0.01738 0.01870 0.02210 Eigenvalues --- 0.02354 0.02810 0.03176 0.03728 0.04013 Eigenvalues --- 0.04391 0.05097 0.06179 0.07574 0.08044 Eigenvalues --- 0.10505 0.10639 0.10887 0.18833 0.24863 Eigenvalues --- 0.25968 0.26353 0.27004 0.27201 0.27332 Eigenvalues --- 0.27431 0.27703 0.27925 0.42442 0.64920 Eigenvalues --- 0.78436 0.83939 Eigenvalue 1 is 9.59D-06 Eigenvector: R10 R9 D17 D4 D8 1 -0.59259 -0.35185 -0.22727 0.18664 0.18640 D3 D7 A16 D28 R4 1 0.15832 0.15808 0.13770 0.13719 0.13714 Eigenvalue 2 is 2.81D-05 Eigenvector: D26 D25 D19 D20 D24 1 0.34784 0.34091 0.27383 0.26960 0.25661 D23 D28 D27 D29 D21 1 0.24968 0.21955 0.21262 -0.20996 0.17898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 96 95 94 93 92 RFO step: Lambda=-2.71171250D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.63234 -1.05621 0.97332 -0.41750 -0.13194 Iteration 1 RMS(Cart)= 0.00201067 RMS(Int)= 0.00004853 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00004848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04358 0.00000 0.00000 -0.00001 -0.00001 2.04357 R2 2.04491 -0.00001 0.00000 0.00001 0.00001 2.04492 R3 2.50831 0.00002 0.00002 0.00002 0.00003 2.50834 R4 7.13934 -0.00001 -0.00054 -0.00204 -0.00267 7.13666 R5 5.59001 0.00002 0.00214 -0.00056 0.00169 5.59170 R6 2.04831 0.00000 0.00000 0.00001 0.00001 2.04832 R7 2.04351 -0.00002 -0.00005 -0.00006 -0.00008 2.04344 R8 7.00064 0.00000 0.00072 0.00087 0.00160 7.00224 R9 6.93992 0.00001 0.00388 0.00242 0.00635 6.94628 R10 7.51768 -0.00002 0.00567 0.00444 0.01003 7.52772 R11 2.04341 0.00004 0.00004 0.00009 0.00013 2.04354 R12 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R13 2.51980 0.00005 0.00002 0.00001 0.00003 2.51982 R14 2.06715 0.00000 0.00000 -0.00001 -0.00001 2.06715 R15 2.77963 0.00002 -0.00002 0.00001 0.00000 2.77962 R16 2.06691 0.00000 -0.00001 0.00001 0.00001 2.06691 R17 2.51948 -0.00004 -0.00005 -0.00004 -0.00006 2.51942 R18 2.04581 -0.00004 -0.00003 -0.00020 -0.00013 2.04567 R19 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 A1 1.97351 0.00000 -0.00031 0.00030 0.00009 1.97360 A2 2.15623 0.00000 0.00023 -0.00014 0.00002 2.15625 A3 2.43308 0.00000 0.00008 0.00159 0.00162 2.43471 A4 2.34436 0.00001 -0.00002 0.00147 0.00150 2.34586 A5 2.15345 0.00000 0.00008 -0.00016 -0.00012 2.15333 A6 0.97004 0.00000 -0.00037 -0.00187 -0.00218 0.96786 A7 1.16748 0.00000 0.00019 -0.00179 -0.00158 1.16590 A8 1.39382 0.00000 0.00024 0.00043 0.00062 1.39445 A9 1.28977 0.00000 -0.00014 0.00051 0.00031 1.29007 A10 2.15323 0.00001 0.00030 0.00017 0.00030 2.15353 A11 2.15600 0.00000 0.00006 0.00006 0.00008 2.15607 A12 2.22069 0.00000 -0.00061 -0.00007 -0.00066 2.22003 A13 2.20759 0.00000 -0.00010 -0.00099 -0.00109 2.20650 A14 1.97396 -0.00001 -0.00036 -0.00023 -0.00038 1.97358 A15 0.34358 0.00000 -0.00149 -0.00033 -0.00180 0.34177 A16 0.63766 0.00000 -0.00154 -0.00038 -0.00194 0.63573 A17 1.84779 -0.00001 0.00108 0.00017 0.00118 1.84897 A18 1.74810 0.00001 -0.00024 0.00023 0.00001 1.74811 A19 1.57926 -0.00001 -0.00118 -0.00092 -0.00215 1.57711 A20 1.97720 0.00000 -0.00001 0.00004 0.00002 1.97722 A21 2.15409 -0.00001 0.00004 -0.00006 0.00000 2.15410 A22 2.15183 0.00000 -0.00003 0.00002 -0.00002 2.15181 A23 1.58115 -0.00001 -0.00147 -0.00163 -0.00312 1.57804 A24 2.12064 0.00001 -0.00004 0.00005 0.00002 2.12066 A25 2.16647 -0.00001 0.00009 -0.00011 -0.00005 2.16642 A26 1.99598 0.00000 -0.00005 0.00006 0.00003 1.99601 A27 1.99524 -0.00001 0.00003 -0.00005 0.00000 1.99524 A28 2.16692 0.00001 -0.00005 0.00007 0.00000 2.16691 A29 2.12095 -0.00001 0.00002 -0.00002 0.00001 2.12096 A30 2.00896 0.00000 -0.00132 0.00000 -0.00140 2.00756 A31 1.92753 0.00000 0.00027 -0.00050 -0.00026 1.92728 A32 2.15570 -0.00001 -0.00002 -0.00015 -0.00012 2.15558 A33 2.15100 0.00000 0.00002 0.00012 0.00009 2.15109 A34 1.97645 0.00000 0.00000 0.00003 0.00003 1.97648 D1 3.14081 0.00000 -0.00010 -0.00003 -0.00010 3.14070 D2 -0.00042 0.00000 -0.00011 0.00019 0.00009 -0.00033 D3 -2.72838 0.00000 -0.00184 -0.00037 -0.00220 -2.73058 D4 -2.36041 0.00001 -0.00201 -0.00064 -0.00263 -2.36304 D5 0.00154 0.00000 -0.00010 0.00000 -0.00007 0.00147 D6 -3.13968 0.00000 -0.00010 0.00023 0.00012 -3.13956 D7 0.41554 0.00000 -0.00184 -0.00034 -0.00216 0.41337 D8 0.78350 0.00001 -0.00200 -0.00060 -0.00260 0.78091 D9 -0.63264 0.00000 0.00025 0.00239 0.00264 -0.63000 D10 2.50932 0.00000 0.00025 0.00262 0.00283 2.51216 D11 -0.21864 0.00000 -0.00149 0.00205 0.00054 -0.21810 D12 0.14933 0.00001 -0.00165 0.00179 0.00011 0.14944 D13 -0.82227 0.00001 -0.00018 0.00205 0.00193 -0.82034 D14 2.31970 0.00001 -0.00018 0.00228 0.00212 2.32181 D15 -0.40827 0.00001 -0.00192 0.00171 -0.00017 -0.40844 D16 -0.04030 0.00002 -0.00208 0.00145 -0.00060 -0.04090 D17 -3.06164 0.00001 0.00309 0.00012 0.00324 -3.05840 D18 -0.52826 0.00001 0.00149 -0.00036 0.00120 -0.52705 D19 -1.56042 0.00000 0.00242 -0.00287 -0.00052 -1.56093 D20 0.97297 0.00000 0.00082 -0.00334 -0.00256 0.97041 D21 0.93796 0.00000 0.00257 -0.00147 0.00107 0.93903 D22 -2.81184 0.00001 0.00097 -0.00195 -0.00097 -2.81280 D23 -2.68892 0.00000 0.00175 -0.00317 -0.00142 -2.69034 D24 -0.52474 0.00000 0.00137 -0.00332 -0.00192 -0.52666 D25 -1.19156 0.00001 0.00237 -0.00275 -0.00033 -1.19189 D26 0.97262 0.00001 0.00200 -0.00291 -0.00083 0.97180 D27 0.80846 -0.00001 0.00043 -0.00364 -0.00325 0.80521 D28 2.97264 0.00000 0.00006 -0.00380 -0.00375 2.96889 D29 1.07732 0.00001 -0.00087 0.00318 0.00239 1.07971 D30 -1.44864 -0.00001 -0.00068 -0.00032 -0.00102 -1.44966 D31 1.70399 -0.00001 -0.00070 -0.00034 -0.00105 1.70293 D32 -1.78876 0.00000 0.00110 0.00040 0.00148 -1.78727 D33 1.36865 -0.00001 0.00110 0.00045 0.00152 1.37017 D34 3.12981 0.00000 0.00002 0.00008 0.00008 3.12989 D35 0.00403 0.00000 0.00001 0.00013 0.00011 0.00414 D36 0.00034 0.00000 -0.00001 0.00006 0.00004 0.00038 D37 -3.12544 -0.00001 -0.00002 0.00012 0.00008 -3.12536 D38 2.35361 0.00000 -0.00018 0.00018 -0.00001 2.35361 D39 -0.80095 0.00000 -0.00018 0.00026 0.00006 -0.80090 D40 -0.77318 0.00000 -0.00018 0.00023 0.00003 -0.77315 D41 2.35544 -0.00001 -0.00019 0.00031 0.00009 2.35553 D42 -0.68295 0.00000 -0.00179 -0.00094 -0.00268 -0.68563 D43 0.00313 0.00000 -0.00002 0.00011 0.00003 0.00317 D44 -3.12980 0.00000 0.00002 -0.00015 -0.00011 -3.12991 D45 2.44477 0.00000 -0.00180 -0.00085 -0.00262 2.44216 D46 3.13085 0.00000 -0.00003 0.00019 0.00010 3.13095 D47 -0.00207 0.00000 0.00001 -0.00006 -0.00005 -0.00212 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007241 0.001800 NO RMS Displacement 0.002011 0.001200 NO Predicted change in Energy=-6.897491D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685563 0.695223 -0.499872 2 1 0 -3.684129 1.075148 -0.332635 3 1 0 -2.044048 1.399723 -1.012833 4 6 0 -2.286592 -0.511861 -0.118240 5 1 0 -1.285199 -0.890443 -0.287893 6 1 0 -2.925950 -1.218488 0.392831 7 6 0 1.187154 -1.616870 0.546751 8 1 0 0.884932 -1.337154 1.546668 9 1 0 1.091115 -2.674883 0.351912 10 6 0 1.645448 -0.745679 -0.352715 11 1 0 1.952850 -1.064980 -1.352784 12 6 0 1.802230 0.694996 -0.100810 13 1 0 2.750783 1.112733 -0.450181 14 6 0 0.879364 1.456908 0.486803 15 1 0 -0.073299 1.079464 0.835842 16 1 0 1.005709 2.516291 0.655222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081409 0.000000 3 H 1.082123 1.804961 0.000000 4 C 1.327355 2.125482 2.124448 0.000000 5 H 2.126098 3.101680 2.519177 1.083926 0.000000 6 H 2.125322 2.522281 3.099786 1.081339 1.806396 7 C 4.630241 5.634686 4.687516 3.705425 2.708663 8 H 4.589914 5.497936 4.756098 3.675812 2.876565 9 H 5.132879 6.110180 5.319229 4.038393 3.039810 10 C 4.566783 5.632069 4.318667 3.945958 2.934936 11 H 5.033950 6.115259 4.708028 4.450046 3.413124 12 C 4.505501 5.504398 4.015256 4.263247 3.475750 13 H 5.452581 6.436095 4.836253 5.303267 4.508681 14 C 3.776559 4.652170 3.286110 3.776958 3.285657 15 H 2.959003 3.795188 2.721033 2.888123 2.571384 16 H 4.275047 5.004732 3.651048 4.539515 4.212311 6 7 8 9 10 6 H 0.000000 7 C 4.135218 0.000000 8 H 3.983496 1.081395 0.000000 9 H 4.273123 1.080082 1.805401 0.000000 10 C 4.655864 1.333434 2.129762 2.127349 0.000000 11 H 5.183959 2.121109 3.101830 2.498072 1.093886 12 C 5.124529 2.478383 2.772229 3.473720 1.470912 13 H 6.194398 3.299931 3.670253 4.212350 2.164477 14 C 4.652633 3.089732 2.988332 4.139412 2.478521 15 H 3.689778 2.990407 2.695092 3.960451 2.774509 16 H 5.429123 4.138564 3.957058 5.200730 3.473565 11 12 13 14 15 11 H 0.000000 12 C 2.165096 0.000000 13 H 2.488739 1.093763 0.000000 14 C 3.300965 1.333222 2.120991 0.000000 15 H 3.673418 2.131371 3.103288 1.082524 0.000000 16 H 4.213629 2.126769 2.497433 1.080102 1.805922 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 -2.795455 0.424348 -0.258516 2 1 0 -3.810762 0.689602 0.002707 3 1 0 -2.274447 1.211001 -0.788345 4 6 0 -2.243989 -0.746263 0.037166 5 1 0 -1.226217 -1.009796 -0.226625 6 1 0 -2.762795 -1.534732 0.564851 7 6 0 1.368117 -1.498259 0.379749 8 1 0 1.121859 -1.288192 1.411565 9 1 0 1.366125 -2.552847 0.146473 10 6 0 1.658526 -0.551669 -0.513379 11 1 0 1.913992 -0.800513 -1.547497 12 6 0 1.685918 0.887589 -0.211109 13 1 0 2.554330 1.416134 -0.614616 14 6 0 0.740771 1.525460 0.479760 15 1 0 -0.135902 1.036528 0.885035 16 1 0 0.770491 2.585579 0.684420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3205428 1.6330545 1.2817268 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 130.7851160873 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 -0.000104 -0.000166 Ang= -0.02 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) = 0.705834033655E-01 A.U. after 9 cycles NFock= 8 Conv=0.82D-08 -V/T= 1.0034 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 0.000002458 -0.000023465 0.000013720 2 1 0.000003060 0.000013853 -0.000006188 3 1 -0.000006696 -0.000000851 -0.000000389 4 6 -0.000005218 0.000017243 -0.000003357 5 1 -0.000002485 -0.000006255 0.000003788 6 1 0.000010032 -0.000000350 -0.000007130 7 6 -0.000005103 -0.000025683 0.000009921 8 1 -0.000005526 0.000003634 0.000012526 9 1 0.000000157 -0.000002456 0.000000665 10 6 0.000012075 0.000004083 -0.000024945 11 1 -0.000000078 -0.000000239 -0.000001376 12 6 -0.000009063 0.000014072 0.000005763 13 1 0.000001660 0.000000698 0.000001632 14 6 -0.000004961 0.000001836 -0.000011275 15 1 0.000012590 0.000003027 0.000001072 16 1 -0.000002905 0.000000853 0.000005573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025683 RMS 0.000009173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030460 RMS 0.000004649 Search for a local minimum. Step number 97 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 92 93 94 95 96 97 DE= -6.01D-08 DEPred=-6.90D-08 R= 8.71D-01 Trust test= 8.71D-01 RLast= 1.78D-02 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 -1 ITU= 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 1 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00004 0.00025 0.00037 0.00062 Eigenvalues --- 0.00092 0.00113 0.01044 0.01064 0.01229 Eigenvalues --- 0.01480 0.01691 0.01792 0.01879 0.02264 Eigenvalues --- 0.02459 0.02999 0.03177 0.03761 0.04076 Eigenvalues --- 0.04405 0.05089 0.06097 0.07537 0.08006 Eigenvalues --- 0.10460 0.10632 0.10861 0.19532 0.24756 Eigenvalues --- 0.26049 0.26334 0.26992 0.27189 0.27328 Eigenvalues --- 0.27408 0.27617 0.27901 0.42101 0.67266 Eigenvalues --- 0.78052 0.83403 Eigenvalue 1 is 5.38D-06 Eigenvector: R10 R9 D17 D8 D4 1 -0.55461 -0.31495 -0.25887 0.19226 0.19180 D25 R4 D7 D3 D21 1 -0.17179 0.16455 0.16405 0.16359 -0.15867 Eigenvalue 2 is 3.80D-05 Eigenvector: D26 D25 D20 D24 D23 1 0.31421 0.30165 0.27860 0.26346 0.25090 D28 D19 D27 D29 R10 1 0.25032 0.23887 0.23776 -0.21824 -0.21800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 97 96 95 94 93 RFO step: Lambda=-4.15455519D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.14243 0.66880 -0.78322 0.14996 -0.17798 Iteration 1 RMS(Cart)= 0.00495654 RMS(Int)= 0.00004085 Iteration 2 RMS(Cart)= 0.00001626 RMS(Int)= 0.00003790 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04357 0.00000 0.00000 0.00000 -0.00001 2.04356 R2 2.04492 0.00000 0.00001 0.00001 0.00002 2.04493 R3 2.50834 -0.00001 0.00000 -0.00003 -0.00004 2.50830 R4 7.13666 0.00000 -0.00504 -0.00520 -0.01032 7.12634 R5 5.59170 0.00000 0.00313 -0.00257 0.00064 5.59235 R6 2.04832 0.00000 0.00000 0.00001 0.00001 2.04833 R7 2.04344 -0.00001 -0.00002 -0.00003 -0.00002 2.04342 R8 7.00224 0.00000 0.00527 0.00028 0.00555 7.00779 R9 6.94628 0.00000 0.01383 0.00136 0.01524 6.96151 R10 7.52772 0.00000 0.02362 0.00311 0.02666 7.55438 R11 2.04354 0.00001 -0.00001 0.00004 0.00002 2.04356 R12 2.04106 0.00000 0.00000 0.00000 0.00001 2.04107 R13 2.51982 0.00003 0.00000 0.00003 0.00003 2.51985 R14 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R15 2.77962 0.00002 0.00000 0.00002 0.00003 2.77965 R16 2.06691 0.00000 0.00000 0.00001 0.00001 2.06692 R17 2.51942 0.00000 0.00000 0.00001 0.00003 2.51945 R18 2.04567 -0.00001 -0.00009 0.00009 0.00007 2.04574 R19 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 A1 1.97360 -0.00001 -0.00021 -0.00006 -0.00018 1.97342 A2 2.15625 0.00000 0.00017 0.00010 0.00022 2.15647 A3 2.43471 0.00000 0.00242 -0.00062 0.00176 2.43646 A4 2.34586 0.00000 0.00261 -0.00073 0.00191 2.34777 A5 2.15333 0.00000 0.00004 -0.00004 -0.00004 2.15330 A6 0.96786 0.00000 -0.00439 -0.00103 -0.00538 0.96248 A7 1.16590 0.00000 -0.00301 -0.00042 -0.00342 1.16248 A8 1.39445 0.00000 0.00186 0.00112 0.00295 1.39739 A9 1.29007 0.00000 0.00084 0.00085 0.00164 1.29171 A10 2.15353 0.00000 0.00008 -0.00009 -0.00015 2.15338 A11 2.15607 0.00000 0.00005 0.00010 0.00012 2.15619 A12 2.22003 0.00000 -0.00270 -0.00102 -0.00370 2.21632 A13 2.20650 0.00000 -0.00224 -0.00149 -0.00372 2.20278 A14 1.97358 0.00000 -0.00013 0.00000 0.00003 1.97361 A15 0.34177 0.00000 -0.00545 0.00055 -0.00489 0.33688 A16 0.63573 0.00000 -0.00581 0.00052 -0.00529 0.63044 A17 1.84897 0.00000 0.00437 0.00067 0.00499 1.85396 A18 1.74811 0.00000 -0.00013 0.00050 0.00038 1.74850 A19 1.57711 0.00000 -0.00375 -0.00094 -0.00474 1.57237 A20 1.97722 0.00000 0.00001 -0.00003 -0.00003 1.97719 A21 2.15410 0.00000 -0.00002 0.00001 0.00001 2.15410 A22 2.15181 0.00000 0.00002 0.00002 0.00003 2.15184 A23 1.57804 0.00000 -0.00508 -0.00080 -0.00589 1.57215 A24 2.12066 0.00000 -0.00002 0.00000 0.00000 2.12066 A25 2.16642 0.00000 0.00005 -0.00004 -0.00001 2.16641 A26 1.99601 0.00000 -0.00003 0.00003 0.00002 1.99602 A27 1.99524 0.00000 -0.00001 -0.00001 -0.00001 1.99523 A28 2.16691 0.00000 0.00001 0.00004 0.00003 2.16694 A29 2.12096 0.00000 0.00000 -0.00003 -0.00002 2.12094 A30 2.00756 0.00000 -0.00294 -0.00036 -0.00335 2.00421 A31 1.92728 0.00000 -0.00018 -0.00064 -0.00084 1.92644 A32 2.15558 0.00000 -0.00004 0.00004 0.00003 2.15562 A33 2.15109 0.00000 0.00005 -0.00001 -0.00001 2.15109 A34 1.97648 0.00000 0.00000 -0.00003 -0.00003 1.97646 D1 3.14070 0.00000 -0.00006 0.00004 0.00000 3.14070 D2 -0.00033 0.00000 -0.00004 0.00005 0.00001 -0.00032 D3 -2.73058 0.00000 -0.00667 0.00078 -0.00588 -2.73646 D4 -2.36304 0.00000 -0.00780 0.00038 -0.00742 -2.37046 D5 0.00147 0.00000 -0.00008 0.00009 0.00004 0.00150 D6 -3.13956 0.00000 -0.00005 0.00010 0.00005 -3.13951 D7 0.41337 0.00000 -0.00668 0.00084 -0.00584 0.40753 D8 0.78091 0.00000 -0.00782 0.00043 -0.00738 0.77353 D9 -0.63000 0.00000 0.00486 0.00026 0.00512 -0.62488 D10 2.51216 0.00000 0.00489 0.00027 0.00513 2.51728 D11 -0.21810 0.00000 -0.00175 0.00101 -0.00076 -0.21886 D12 0.14944 0.00000 -0.00288 0.00060 -0.00230 0.14714 D13 -0.82034 0.00000 0.00368 -0.00029 0.00343 -0.81691 D14 2.32181 0.00000 0.00371 -0.00027 0.00345 2.32526 D15 -0.40844 0.00000 -0.00293 0.00046 -0.00245 -0.41089 D16 -0.04090 0.00000 -0.00406 0.00005 -0.00398 -0.04489 D17 -3.05840 0.00001 0.00955 0.00139 0.01097 -3.04743 D18 -0.52705 0.00001 0.00536 0.00004 0.00546 -0.52159 D19 -1.56093 0.00000 0.00221 0.00051 0.00266 -1.55827 D20 0.97041 0.00000 -0.00198 -0.00084 -0.00285 0.96756 D21 0.93903 0.00000 0.00496 0.00014 0.00507 0.94410 D22 -2.81280 0.00000 0.00077 -0.00122 -0.00044 -2.81324 D23 -2.69034 0.00000 0.00132 -0.00192 -0.00061 -2.69095 D24 -0.52666 0.00000 0.00045 -0.00204 -0.00157 -0.52823 D25 -1.19189 0.00000 0.00367 0.00125 0.00496 -1.18692 D26 0.97180 0.00000 0.00281 0.00113 0.00400 0.97580 D27 0.80521 0.00000 -0.00382 -0.00125 -0.00511 0.80010 D28 2.96889 0.00000 -0.00468 -0.00137 -0.00607 2.96282 D29 1.07971 0.00000 0.00188 0.00082 0.00276 1.08247 D30 -1.44966 0.00000 -0.00224 -0.00079 -0.00306 -1.45271 D31 1.70293 -0.00001 -0.00225 -0.00081 -0.00308 1.69986 D32 -1.78727 0.00000 0.00270 0.00007 0.00276 -1.78452 D33 1.37017 0.00000 0.00268 0.00010 0.00276 1.37293 D34 3.12989 0.00000 0.00000 0.00006 0.00005 3.12994 D35 0.00414 0.00000 -0.00001 0.00009 0.00006 0.00420 D36 0.00038 0.00000 0.00000 0.00004 0.00003 0.00041 D37 -3.12536 0.00000 -0.00002 0.00007 0.00004 -3.12533 D38 2.35361 0.00000 -0.00034 0.00083 0.00049 2.35410 D39 -0.80090 0.00000 -0.00035 0.00088 0.00051 -0.80039 D40 -0.77315 0.00000 -0.00035 0.00086 0.00049 -0.77266 D41 2.35553 0.00000 -0.00037 0.00091 0.00052 2.35604 D42 -0.68563 0.00000 -0.00507 -0.00188 -0.00692 -0.69255 D43 0.00317 0.00000 0.00007 0.00001 0.00003 0.00320 D44 -3.12991 0.00000 0.00000 -0.00007 -0.00006 -3.12996 D45 2.44216 0.00000 -0.00509 -0.00183 -0.00689 2.43526 D46 3.13095 0.00000 0.00006 0.00006 0.00006 3.13101 D47 -0.00212 0.00000 -0.00001 -0.00002 -0.00003 -0.00215 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.017119 0.001800 NO RMS Displacement 0.004960 0.001200 NO Predicted change in Energy=-5.833675D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.681133 0.696158 -0.501045 2 1 0 -3.680131 1.077608 -0.340011 3 1 0 -2.034989 1.400492 -1.008414 4 6 0 -2.286715 -0.512232 -0.118882 5 1 0 -1.284760 -0.892002 -0.282488 6 1 0 -2.930568 -1.218807 0.386565 7 6 0 1.189761 -1.617077 0.548502 8 1 0 0.892211 -1.337331 1.549822 9 1 0 1.094304 -2.675333 0.354685 10 6 0 1.642150 -0.745626 -0.353717 11 1 0 1.944889 -1.064949 -1.355202 12 6 0 1.798093 0.695410 -0.103266 13 1 0 2.744025 1.114481 -0.458121 14 6 0 0.877369 1.456150 0.489238 15 1 0 -0.072755 1.077397 0.843847 16 1 0 1.003055 2.515789 0.656553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.082133 1.804856 0.000000 4 C 1.327335 2.125582 2.124417 0.000000 5 H 2.125999 3.101689 2.518996 1.083930 0.000000 6 H 2.125361 2.522554 3.099799 1.081329 1.806410 7 C 4.629948 5.636189 4.682811 3.708364 2.709157 8 H 4.594553 5.505425 4.754866 3.683874 2.880084 9 H 5.133532 6.112479 5.316284 4.041604 3.040758 10 C 4.559739 5.625926 4.307645 3.942791 2.931434 11 H 5.023062 6.104262 4.694475 4.443023 3.407530 12 C 4.496854 5.496641 4.001120 4.259613 3.472173 13 H 5.441431 6.425347 4.819087 5.298077 4.504212 14 C 3.771099 4.647769 3.275346 3.775681 3.283928 15 H 2.959344 3.796668 2.717651 2.890569 2.572182 16 H 4.268996 4.999373 3.639466 4.537928 4.210574 6 7 8 9 10 6 H 0.000000 7 C 4.142699 0.000000 8 H 3.997606 1.081405 0.000000 9 H 4.280430 1.080085 1.805394 0.000000 10 C 4.656358 1.333447 2.129785 2.127378 0.000000 11 H 5.179528 2.121121 3.101853 2.498109 1.093888 12 C 5.124881 2.478400 2.772248 3.473752 1.470928 13 H 6.193443 3.300066 3.670481 4.212472 2.164492 14 C 4.654710 3.089632 2.988076 4.139363 2.478564 15 H 3.694423 2.990211 2.694526 3.960340 2.774612 16 H 5.430791 4.138491 3.956861 5.200692 3.473603 11 12 13 14 15 11 H 0.000000 12 C 2.165123 0.000000 13 H 2.488631 1.093768 0.000000 14 C 3.301136 1.333236 2.120997 0.000000 15 H 3.673738 2.131434 3.103344 1.082561 0.000000 16 H 4.213774 2.126779 2.497427 1.080104 1.805939 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 -2.791434 0.423628 -0.258525 2 1 0 -3.807933 0.689704 -0.002855 3 1 0 -2.266231 1.210945 -0.783222 4 6 0 -2.243228 -0.748409 0.037480 5 1 0 -1.224186 -1.012406 -0.220908 6 1 0 -2.766087 -1.537636 0.559985 7 6 0 1.372521 -1.497215 0.380425 8 1 0 1.131311 -1.287089 1.413430 9 1 0 1.371954 -2.551970 0.147881 10 6 0 1.655657 -0.550477 -0.514897 11 1 0 1.906112 -0.799363 -1.550232 12 6 0 1.681044 0.889059 -0.213694 13 1 0 2.545658 1.419626 -0.622680 14 6 0 0.738353 1.524913 0.482396 15 1 0 -0.134630 1.033963 0.893257 16 1 0 0.766546 2.585233 0.686236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3171693 1.6357765 1.2837198 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 130.8045512411 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 -0.000187 -0.000428 Ang= -0.06 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) = 0.705833568869E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0034 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 -0.000011051 0.000009955 -0.000001577 2 1 -0.000000366 -0.000001958 0.000002141 3 1 0.000002304 -0.000001019 -0.000001012 4 6 0.000002765 0.000002443 0.000001610 5 1 -0.000000122 -0.000013171 0.000004958 6 1 0.000006267 0.000003111 -0.000006074 7 6 -0.000003642 -0.000015070 0.000005036 8 1 -0.000002361 0.000002869 0.000006830 9 1 0.000000539 0.000000368 -0.000001713 10 6 0.000006923 0.000006905 -0.000010293 11 1 -0.000000146 0.000000822 0.000001100 12 6 -0.000023141 0.000010727 0.000010900 13 1 -0.000001900 -0.000000190 0.000001655 14 6 -0.000006508 -0.000013284 -0.000006559 15 1 0.000033927 0.000007927 -0.000010401 16 1 -0.000003488 -0.000000435 0.000003401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033927 RMS 0.000008486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026352 RMS 0.000004607 Search for a local minimum. Step number 98 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 94 95 96 97 98 DE= -4.65D-08 DEPred=-5.83D-08 R= 7.97D-01 Trust test= 7.97D-01 RLast= 4.51D-02 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 1 1 -1 1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 0 ITU= -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 -1 ITU= 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00003 0.00020 0.00039 0.00060 Eigenvalues --- 0.00091 0.00113 0.00985 0.01082 0.01201 Eigenvalues --- 0.01473 0.01572 0.01740 0.01849 0.02216 Eigenvalues --- 0.02348 0.02521 0.03182 0.03744 0.03980 Eigenvalues --- 0.04582 0.05056 0.06074 0.07509 0.07939 Eigenvalues --- 0.10447 0.10637 0.10851 0.17815 0.24535 Eigenvalues --- 0.26047 0.26405 0.26986 0.27291 0.27336 Eigenvalues --- 0.27419 0.27725 0.27942 0.41967 0.65535 Eigenvalues --- 0.76345 0.83303 Eigenvalue 1 is 1.06D-05 Eigenvector: R10 R9 D17 D8 D4 1 -0.57944 -0.32170 -0.23992 0.19942 0.19868 D7 D3 A16 A15 D18 1 0.17070 0.16996 0.14753 0.13876 -0.13326 Eigenvalue 2 is 3.32D-05 Eigenvector: D24 D23 D26 D20 D25 1 0.29897 0.29088 0.27679 0.27447 0.26870 D19 D28 D27 D29 D11 1 0.25789 0.23450 0.22641 -0.21461 -0.20092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 98 97 96 95 94 RFO step: Lambda=-4.79618358D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91458 0.57093 -0.07407 -0.28490 -0.12654 Iteration 1 RMS(Cart)= 0.00325422 RMS(Int)= 0.00003119 Iteration 2 RMS(Cart)= 0.00000784 RMS(Int)= 0.00003018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04356 0.00000 -0.00001 0.00000 -0.00001 2.04355 R2 2.04493 0.00000 0.00001 0.00000 0.00001 2.04495 R3 2.50830 0.00001 0.00001 0.00000 0.00000 2.50830 R4 7.12634 -0.00001 -0.00383 -0.00132 -0.00520 7.12114 R5 5.59235 0.00001 0.00257 -0.00091 0.00172 5.59407 R6 2.04833 0.00000 0.00001 0.00000 0.00001 2.04834 R7 2.04342 -0.00001 -0.00003 0.00000 0.00000 2.04342 R8 7.00779 0.00000 0.00405 -0.00034 0.00371 7.01150 R9 6.96151 0.00000 0.01088 -0.00107 0.00984 6.97135 R10 7.55438 0.00000 0.01857 0.00005 0.01857 7.57295 R11 2.04356 0.00001 0.00003 -0.00002 0.00000 2.04356 R12 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R13 2.51985 0.00001 0.00000 0.00001 0.00001 2.51986 R14 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R15 2.77965 0.00001 0.00000 0.00000 0.00001 2.77966 R16 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R17 2.51945 -0.00002 -0.00002 0.00000 -0.00001 2.51944 R18 2.04574 -0.00003 -0.00012 -0.00003 -0.00010 2.04564 R19 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 A1 1.97342 0.00000 -0.00002 0.00003 0.00008 1.97350 A2 2.15647 0.00000 0.00006 -0.00005 -0.00005 2.15642 A3 2.43646 0.00000 0.00234 -0.00035 0.00195 2.43841 A4 2.34777 0.00000 0.00245 -0.00033 0.00214 2.34991 A5 2.15330 0.00000 -0.00003 0.00003 -0.00003 2.15326 A6 0.96248 0.00000 -0.00372 -0.00058 -0.00426 0.95822 A7 1.16248 0.00000 -0.00272 -0.00048 -0.00318 1.15930 A8 1.39739 0.00000 0.00139 0.00067 0.00203 1.39942 A9 1.29171 0.00000 0.00067 0.00065 0.00129 1.29300 A10 2.15338 0.00000 0.00012 0.00000 0.00000 2.15339 A11 2.15619 0.00000 0.00004 -0.00004 -0.00002 2.15617 A12 2.21632 0.00000 -0.00192 -0.00063 -0.00253 2.21379 A13 2.20278 0.00000 -0.00181 -0.00079 -0.00258 2.20019 A14 1.97361 0.00000 -0.00015 0.00003 0.00002 1.97363 A15 0.33688 0.00000 -0.00421 0.00022 -0.00397 0.33291 A16 0.63044 0.00000 -0.00448 0.00025 -0.00424 0.62620 A17 1.85396 0.00000 0.00322 0.00053 0.00371 1.85767 A18 1.74850 0.00000 -0.00009 0.00006 -0.00003 1.74847 A19 1.57237 -0.00001 -0.00301 0.00028 -0.00275 1.56961 A20 1.97719 0.00000 0.00001 0.00001 0.00001 1.97720 A21 2.15410 0.00000 -0.00002 0.00000 -0.00001 2.15410 A22 2.15184 0.00000 0.00001 -0.00001 -0.00001 2.15183 A23 1.57215 0.00000 -0.00424 0.00028 -0.00396 1.56818 A24 2.12066 0.00000 0.00000 -0.00003 -0.00001 2.12065 A25 2.16641 0.00000 0.00000 0.00004 0.00001 2.16642 A26 1.99602 0.00000 0.00000 -0.00001 0.00000 1.99602 A27 1.99523 0.00000 -0.00002 -0.00001 -0.00002 1.99521 A28 2.16694 0.00001 0.00002 0.00004 0.00004 2.16698 A29 2.12094 0.00000 0.00000 -0.00003 -0.00002 2.12092 A30 2.00421 0.00000 -0.00223 0.00000 -0.00226 2.00194 A31 1.92644 0.00000 -0.00021 -0.00015 -0.00037 1.92607 A32 2.15562 0.00000 -0.00008 0.00001 -0.00004 2.15557 A33 2.15109 0.00000 0.00006 0.00000 0.00004 2.15112 A34 1.97646 0.00000 0.00001 -0.00001 0.00001 1.97646 D1 3.14070 0.00000 -0.00007 0.00004 0.00000 3.14070 D2 -0.00032 0.00000 0.00003 0.00004 0.00007 -0.00025 D3 -2.73646 0.00000 -0.00515 0.00038 -0.00477 -2.74123 D4 -2.37046 0.00000 -0.00603 0.00021 -0.00581 -2.37627 D5 0.00150 0.00000 -0.00007 0.00004 -0.00001 0.00149 D6 -3.13951 0.00000 0.00003 0.00003 0.00005 -3.13946 D7 0.40753 0.00000 -0.00515 0.00037 -0.00478 0.40275 D8 0.77353 0.00000 -0.00603 0.00020 -0.00582 0.76771 D9 -0.62488 0.00000 0.00429 0.00013 0.00443 -0.62046 D10 2.51728 0.00000 0.00438 0.00013 0.00449 2.52178 D11 -0.21886 0.00000 -0.00079 0.00047 -0.00034 -0.21920 D12 0.14714 0.00000 -0.00167 0.00030 -0.00138 0.14576 D13 -0.81691 0.00000 0.00335 0.00005 0.00343 -0.81348 D14 2.32526 0.00001 0.00345 0.00004 0.00350 2.32876 D15 -0.41089 0.00000 -0.00173 0.00038 -0.00134 -0.41222 D16 -0.04489 0.00001 -0.00260 0.00021 -0.00237 -0.04726 D17 -3.04743 0.00000 0.00702 0.00031 0.00736 -3.04007 D18 -0.52159 0.00000 0.00384 0.00012 0.00401 -0.51758 D19 -1.55827 0.00000 0.00078 -0.00008 0.00065 -1.55762 D20 0.96756 0.00000 -0.00240 -0.00026 -0.00269 0.96487 D21 0.94410 0.00000 0.00328 -0.00026 0.00300 0.94710 D22 -2.81324 0.00000 0.00010 -0.00045 -0.00035 -2.81359 D23 -2.69095 0.00000 0.00020 -0.00072 -0.00051 -2.69146 D24 -0.52823 0.00000 -0.00048 -0.00066 -0.00112 -0.52935 D25 -1.18692 0.00000 0.00180 0.00134 0.00317 -1.18375 D26 0.97580 0.00000 0.00111 0.00140 0.00257 0.97836 D27 0.80010 0.00000 -0.00383 -0.00036 -0.00422 0.79588 D28 2.96282 0.00000 -0.00452 -0.00030 -0.00483 2.95799 D29 1.08247 0.00000 0.00229 0.00022 0.00257 1.08504 D30 -1.45271 0.00000 -0.00169 0.00008 -0.00162 -1.45433 D31 1.69986 0.00000 -0.00170 0.00009 -0.00162 1.69824 D32 -1.78452 0.00000 0.00216 -0.00027 0.00188 -1.78264 D33 1.37293 0.00000 0.00216 -0.00029 0.00186 1.37478 D34 3.12994 0.00000 0.00002 -0.00002 -0.00001 3.12994 D35 0.00420 0.00000 0.00002 -0.00003 -0.00003 0.00417 D36 0.00041 0.00000 0.00001 -0.00001 -0.00001 0.00041 D37 -3.12533 0.00000 0.00001 -0.00003 -0.00003 -3.12535 D38 2.35410 0.00000 -0.00025 0.00068 0.00042 2.35452 D39 -0.80039 0.00000 -0.00024 0.00067 0.00043 -0.79996 D40 -0.77266 0.00000 -0.00025 0.00066 0.00041 -0.77226 D41 2.35604 0.00000 -0.00023 0.00066 0.00041 2.35645 D42 -0.69255 0.00000 -0.00394 -0.00027 -0.00419 -0.69674 D43 0.00320 0.00000 0.00006 0.00001 0.00004 0.00324 D44 -3.12996 0.00000 -0.00004 0.00000 -0.00003 -3.12999 D45 2.43526 0.00000 -0.00393 -0.00028 -0.00419 2.43107 D46 3.13101 0.00000 0.00008 0.00001 0.00004 3.13106 D47 -0.00215 0.00000 -0.00003 0.00000 -0.00003 -0.00217 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.010983 0.001800 NO RMS Displacement 0.003256 0.001200 NO Predicted change in Energy=-1.996856D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.678581 0.696614 -0.501662 2 1 0 -3.678135 1.078550 -0.345321 3 1 0 -2.029178 1.401204 -1.004509 4 6 0 -2.287127 -0.512667 -0.119264 5 1 0 -1.284609 -0.892970 -0.278135 6 1 0 -2.934229 -1.219519 0.381625 7 6 0 1.191309 -1.617057 0.549572 8 1 0 0.896760 -1.337216 1.551756 9 1 0 1.096040 -2.675445 0.356384 10 6 0 1.640141 -0.745540 -0.354366 11 1 0 1.939912 -1.064957 -1.356713 12 6 0 1.795764 0.695704 -0.104889 13 1 0 2.740061 1.115454 -0.463281 14 6 0 0.876576 1.455877 0.490710 15 1 0 -0.071877 1.076432 0.848870 16 1 0 1.001981 2.515665 0.657289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081400 0.000000 3 H 1.082140 1.804909 0.000000 4 C 1.327338 2.125554 2.124405 0.000000 5 H 2.126005 3.101672 2.518974 1.083933 0.000000 6 H 2.125352 2.522493 3.099787 1.081329 1.806423 7 C 4.629709 5.637252 4.679380 3.710327 2.709164 8 H 4.597395 5.510398 4.753371 3.689081 2.881706 9 H 5.133691 6.113723 5.313951 4.043472 3.040941 10 C 4.555530 5.622405 4.300592 3.941184 2.929456 11 H 5.016445 6.097540 4.686115 4.438937 3.404475 12 C 4.491902 5.492536 3.992145 4.257976 3.470245 13 H 5.434940 6.419386 4.808348 5.295445 4.501779 14 C 3.768345 4.646151 3.268344 3.775745 3.283128 15 H 2.960254 3.798841 2.715054 2.893070 2.572820 16 H 4.265987 4.997401 3.632013 4.537848 4.209787 6 7 8 9 10 6 H 0.000000 7 C 4.148048 0.000000 8 H 4.007435 1.081407 0.000000 9 H 4.285257 1.080085 1.805404 0.000000 10 C 4.657381 1.333453 2.129788 2.127381 0.000000 11 H 5.177158 2.121119 3.101852 2.498098 1.093887 12 C 5.126169 2.478416 2.772263 3.473764 1.470932 13 H 6.193830 3.300170 3.670657 4.212550 2.164482 14 C 4.657455 3.089571 2.987908 4.139328 2.478593 15 H 3.699023 2.990000 2.694068 3.960196 2.774592 16 H 5.433355 4.138458 3.956745 5.200675 3.473637 11 12 13 14 15 11 H 0.000000 12 C 2.165126 0.000000 13 H 2.488504 1.093769 0.000000 14 C 3.301252 1.333232 2.120982 0.000000 15 H 3.673886 2.131359 3.103265 1.082506 0.000000 16 H 4.213879 2.126797 2.497437 1.080104 1.805897 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 -2.789024 0.423644 -0.258452 2 1 0 -3.806518 0.690006 -0.007087 3 1 0 -2.260599 1.211602 -0.778947 4 6 0 -2.243244 -0.749489 0.037703 5 1 0 -1.223195 -1.013819 -0.216343 6 1 0 -2.769316 -1.539378 0.555966 7 6 0 1.374817 -1.496737 0.380900 8 1 0 1.136865 -1.286404 1.414621 9 1 0 1.374726 -2.551600 0.148846 10 6 0 1.653777 -0.550078 -0.515825 11 1 0 1.901018 -0.799165 -1.551883 12 6 0 1.678434 0.889638 -0.215405 13 1 0 2.540808 1.421113 -0.627930 14 6 0 0.737596 1.524650 0.483947 15 1 0 -0.133119 1.032781 0.898363 16 1 0 0.765201 2.585100 0.687191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3148647 1.6372089 1.2847583 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 130.8141852386 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 -0.000121 -0.000158 Ang= -0.02 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) = 0.705833395194E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0034 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 -0.000008317 0.000003973 0.000000574 2 1 0.000000067 0.000002815 -0.000000816 3 1 -0.000000705 0.000000336 0.000000089 4 6 0.000002039 0.000000132 -0.000000422 5 1 -0.000001442 -0.000010802 0.000004275 6 1 0.000008134 0.000003131 -0.000004032 7 6 -0.000001596 -0.000008636 0.000002819 8 1 -0.000002387 0.000000965 0.000005230 9 1 0.000000729 0.000000340 -0.000000889 10 6 0.000001953 0.000007894 -0.000004992 11 1 -0.000000147 0.000000888 0.000000515 12 6 -0.000009951 0.000005688 0.000004028 13 1 -0.000000912 0.000000448 0.000000815 14 6 0.000004770 -0.000009017 -0.000005831 15 1 0.000009140 0.000002051 -0.000002343 16 1 -0.000001377 -0.000000206 0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010802 RMS 0.000004388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012334 RMS 0.000002383 Search for a local minimum. Step number 99 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 94 95 96 97 98 99 DE= -1.74D-08 DEPred=-2.00D-08 R= 8.70D-01 Trust test= 8.70D-01 RLast= 3.17D-02 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 1 1 -1 1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 -1 ITU= 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 -1 ITU= -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00003 0.00018 0.00044 0.00064 Eigenvalues --- 0.00092 0.00118 0.00992 0.01084 0.01199 Eigenvalues --- 0.01478 0.01600 0.01738 0.01853 0.02219 Eigenvalues --- 0.02343 0.02509 0.03184 0.03755 0.03999 Eigenvalues --- 0.04635 0.05060 0.06065 0.07521 0.07997 Eigenvalues --- 0.10457 0.10639 0.10856 0.18355 0.24444 Eigenvalues --- 0.26098 0.26503 0.27023 0.27304 0.27350 Eigenvalues --- 0.27440 0.27775 0.27988 0.41881 0.64941 Eigenvalues --- 0.75818 0.83086 Eigenvalue 1 is 7.34D-06 Eigenvector: R10 R9 D17 D8 D4 1 -0.54384 -0.30818 -0.25901 0.20135 0.20019 D7 D3 D21 D25 D18 1 0.17547 0.17431 -0.16684 -0.16189 -0.15142 Eigenvalue 2 is 3.39D-05 Eigenvector: D26 D20 D24 D25 D23 1 0.28437 0.28396 0.27526 0.27020 0.26110 D28 D27 D19 R10 D29 1 0.25579 0.24163 0.23714 -0.22671 -0.22063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 99 98 97 96 95 RFO step: Lambda=-1.33390087D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95002 0.15580 0.16106 -0.10637 -0.16050 Iteration 1 RMS(Cart)= 0.00121146 RMS(Int)= 0.00000756 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000750 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R2 2.04495 0.00000 0.00000 0.00000 0.00001 2.04495 R3 2.50830 0.00001 0.00000 0.00000 0.00000 2.50831 R4 7.12114 0.00000 -0.00203 -0.00038 -0.00243 7.11871 R5 5.59407 0.00000 0.00061 -0.00015 0.00047 5.59454 R6 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R7 2.04342 -0.00001 -0.00002 -0.00001 -0.00002 2.04339 R8 7.01150 0.00000 0.00134 -0.00014 0.00120 7.01270 R9 6.97135 0.00000 0.00400 -0.00051 0.00350 6.97485 R10 7.57295 0.00000 0.00661 -0.00040 0.00620 7.57915 R11 2.04356 0.00000 0.00003 -0.00001 0.00002 2.04358 R12 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R13 2.51986 0.00001 0.00001 0.00001 0.00001 2.51988 R14 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R15 2.77966 0.00000 0.00000 -0.00001 0.00000 2.77965 R16 2.06692 0.00000 0.00000 0.00000 0.00000 2.06693 R17 2.51944 -0.00001 -0.00001 0.00000 -0.00001 2.51943 R18 2.04564 -0.00001 -0.00004 0.00001 -0.00002 2.04562 R19 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 A1 1.97350 0.00000 -0.00004 -0.00001 -0.00004 1.97346 A2 2.15642 0.00000 0.00006 0.00000 0.00005 2.15647 A3 2.43841 0.00000 0.00067 -0.00033 0.00033 2.43874 A4 2.34991 0.00000 0.00069 -0.00035 0.00034 2.35025 A5 2.15326 0.00000 -0.00002 0.00001 -0.00002 2.15325 A6 0.95822 0.00000 -0.00131 -0.00001 -0.00131 0.95691 A7 1.15930 0.00000 -0.00088 0.00006 -0.00082 1.15848 A8 1.39942 0.00000 0.00056 0.00021 0.00076 1.40019 A9 1.29300 0.00000 0.00028 0.00019 0.00046 1.29346 A10 2.15339 0.00000 0.00007 0.00003 0.00007 2.15345 A11 2.15617 0.00000 0.00004 -0.00002 0.00002 2.15619 A12 2.21379 0.00000 -0.00071 -0.00021 -0.00092 2.21288 A13 2.20019 0.00000 -0.00076 -0.00024 -0.00100 2.19920 A14 1.97363 0.00000 -0.00011 -0.00001 -0.00009 1.97354 A15 0.33291 0.00000 -0.00128 0.00026 -0.00101 0.33190 A16 0.62620 0.00000 -0.00137 0.00027 -0.00110 0.62510 A17 1.85767 0.00000 0.00106 0.00011 0.00116 1.85883 A18 1.74847 0.00000 0.00004 0.00005 0.00009 1.74856 A19 1.56961 0.00000 -0.00124 0.00013 -0.00112 1.56849 A20 1.97720 0.00000 0.00000 0.00000 0.00000 1.97720 A21 2.15410 0.00000 -0.00001 0.00002 0.00002 2.15411 A22 2.15183 0.00000 0.00000 -0.00001 -0.00001 2.15182 A23 1.56818 0.00000 -0.00164 0.00023 -0.00142 1.56676 A24 2.12065 0.00000 0.00000 -0.00002 -0.00001 2.12063 A25 2.16642 0.00000 0.00000 0.00003 0.00002 2.16644 A26 1.99602 0.00000 0.00000 -0.00001 -0.00001 1.99602 A27 1.99521 0.00000 0.00000 0.00001 0.00001 1.99521 A28 2.16698 0.00000 0.00001 0.00001 0.00001 2.16699 A29 2.12092 0.00000 0.00000 -0.00001 -0.00001 2.12091 A30 2.00194 0.00000 -0.00085 -0.00002 -0.00088 2.00107 A31 1.92607 0.00000 -0.00015 -0.00008 -0.00024 1.92583 A32 2.15557 0.00000 -0.00003 0.00002 -0.00001 2.15556 A33 2.15112 0.00000 0.00003 0.00000 0.00002 2.15114 A34 1.97646 0.00000 0.00000 -0.00001 -0.00001 1.97646 D1 3.14070 0.00000 -0.00003 0.00002 0.00000 3.14070 D2 -0.00025 0.00000 0.00001 -0.00001 0.00001 -0.00024 D3 -2.74123 0.00000 -0.00154 0.00038 -0.00117 -2.74240 D4 -2.37627 0.00000 -0.00188 0.00033 -0.00155 -2.37781 D5 0.00149 0.00000 -0.00002 0.00001 0.00000 0.00149 D6 -3.13946 0.00000 0.00003 -0.00002 0.00001 -3.13945 D7 0.40275 0.00000 -0.00153 0.00037 -0.00116 0.40158 D8 0.76771 0.00000 -0.00186 0.00032 -0.00154 0.76616 D9 -0.62046 0.00000 0.00141 -0.00025 0.00116 -0.61930 D10 2.52178 0.00000 0.00145 -0.00027 0.00117 2.52295 D11 -0.21920 0.00000 -0.00011 0.00011 0.00000 -0.21921 D12 0.14576 0.00000 -0.00044 0.00006 -0.00038 0.14538 D13 -0.81348 0.00000 0.00100 -0.00029 0.00072 -0.81275 D14 2.32876 0.00000 0.00105 -0.00031 0.00074 2.32949 D15 -0.41222 0.00000 -0.00051 0.00007 -0.00044 -0.41266 D16 -0.04726 0.00000 -0.00084 0.00002 -0.00082 -0.04808 D17 -3.04007 0.00000 0.00252 0.00003 0.00255 -3.03752 D18 -0.51758 0.00000 0.00125 -0.00012 0.00114 -0.51645 D19 -1.55762 0.00000 0.00034 0.00026 0.00059 -1.55703 D20 0.96487 0.00000 -0.00094 0.00012 -0.00083 0.96404 D21 0.94710 0.00000 0.00111 0.00000 0.00110 0.94820 D22 -2.81359 0.00000 -0.00017 -0.00015 -0.00031 -2.81391 D23 -2.69146 0.00000 -0.00024 -0.00017 -0.00041 -2.69188 D24 -0.52935 0.00000 -0.00051 -0.00015 -0.00065 -0.53000 D25 -1.18375 0.00000 0.00077 0.00079 0.00157 -1.18218 D26 0.97836 0.00000 0.00051 0.00081 0.00133 0.97969 D27 0.79588 0.00000 -0.00146 0.00017 -0.00129 0.79459 D28 2.95799 0.00000 -0.00172 0.00019 -0.00153 2.95646 D29 1.08504 0.00000 0.00090 -0.00017 0.00074 1.08578 D30 -1.45433 0.00000 -0.00072 0.00001 -0.00071 -1.45505 D31 1.69824 0.00000 -0.00072 0.00001 -0.00072 1.69752 D32 -1.78264 0.00000 0.00080 -0.00014 0.00066 -1.78198 D33 1.37478 0.00000 0.00081 -0.00015 0.00066 1.37544 D34 3.12994 0.00000 0.00002 -0.00001 0.00002 3.12995 D35 0.00417 0.00000 0.00003 -0.00001 0.00002 0.00419 D36 0.00041 0.00000 0.00001 0.00000 0.00001 0.00042 D37 -3.12535 0.00000 0.00002 -0.00001 0.00001 -3.12534 D38 2.35452 0.00000 -0.00003 0.00035 0.00032 2.35484 D39 -0.79996 0.00000 -0.00001 0.00034 0.00033 -0.79963 D40 -0.77226 0.00000 -0.00002 0.00035 0.00032 -0.77193 D41 2.35645 0.00000 -0.00001 0.00034 0.00033 2.35678 D42 -0.69674 0.00000 -0.00162 -0.00018 -0.00180 -0.69854 D43 0.00324 0.00000 0.00003 -0.00001 0.00001 0.00325 D44 -3.12999 0.00000 -0.00003 0.00002 -0.00001 -3.13000 D45 2.43107 0.00000 -0.00161 -0.00019 -0.00179 2.42928 D46 3.13106 0.00000 0.00004 -0.00002 0.00002 3.13108 D47 -0.00217 0.00000 -0.00002 0.00001 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004103 0.001800 NO RMS Displacement 0.001212 0.001200 NO Predicted change in Energy=-4.880595D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.677494 0.696850 -0.501886 2 1 0 -3.677112 1.079166 -0.346900 3 1 0 -2.027006 1.401440 -1.003334 4 6 0 -2.287137 -0.512811 -0.119565 5 1 0 -1.284555 -0.893510 -0.277071 6 1 0 -2.935288 -1.219683 0.379916 7 6 0 1.191870 -1.617054 0.550055 8 1 0 0.898376 -1.337160 1.552543 9 1 0 1.096767 -2.675508 0.357149 10 6 0 1.639334 -0.745524 -0.354561 11 1 0 1.938041 -1.065018 -1.357201 12 6 0 1.794747 0.695818 -0.105534 13 1 0 2.738338 1.115900 -0.465393 14 6 0 0.876152 1.455712 0.491322 15 1 0 -0.071598 1.075935 0.850959 16 1 0 1.001371 2.515574 0.657568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081399 0.000000 3 H 1.082142 1.804887 0.000000 4 C 1.327338 2.125583 2.124400 0.000000 5 H 2.126044 3.101718 2.519025 1.083933 0.000000 6 H 2.125354 2.522552 3.099781 1.081317 1.806361 7 C 4.629547 5.637475 4.678193 3.710962 2.709306 8 H 4.598339 5.511952 4.752926 3.690934 2.882621 9 H 5.133788 6.114179 5.313227 4.044171 3.041126 10 C 4.553806 5.620868 4.297954 3.940375 2.928657 11 H 5.013871 6.094931 4.682973 4.437208 3.403119 12 C 4.489770 5.490579 3.988702 4.257084 3.469509 13 H 5.432142 6.416650 4.804105 5.294120 4.500763 14 C 3.767059 4.645064 3.265772 3.775535 3.282975 15 H 2.960505 3.799291 2.714402 2.893898 2.573408 16 H 4.264521 4.996042 3.629182 4.537548 4.209616 6 7 8 9 10 6 H 0.000000 7 C 4.149733 0.000000 8 H 4.010715 1.081416 0.000000 9 H 4.286888 1.080085 1.805409 0.000000 10 C 4.657408 1.333461 2.129811 2.127381 0.000000 11 H 5.175986 2.121118 3.101866 2.498083 1.093888 12 C 5.126210 2.478434 2.772309 3.473773 1.470930 13 H 6.193507 3.300263 3.670835 4.212614 2.164485 14 C 4.658028 3.089501 2.987779 4.139282 2.478589 15 H 3.700332 2.989830 2.693714 3.960082 2.774577 16 H 5.433831 4.138413 3.956659 5.200644 3.473638 11 12 13 14 15 11 H 0.000000 12 C 2.165121 0.000000 13 H 2.488413 1.093770 0.000000 14 C 3.301322 1.333226 2.120970 0.000000 15 H 3.674003 2.131340 3.103244 1.082497 0.000000 16 H 4.213939 2.126801 2.497436 1.080104 1.805886 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 -2.788024 0.423544 -0.258373 2 1 0 -3.805748 0.690144 -0.008202 3 1 0 -2.258603 1.211681 -0.777590 4 6 0 -2.243065 -0.750002 0.037659 5 1 0 -1.222782 -1.014585 -0.215184 6 1 0 -2.770095 -1.540083 0.554631 7 6 0 1.375780 -1.496476 0.381131 8 1 0 1.138982 -1.286072 1.415112 9 1 0 1.376033 -2.551387 0.149297 10 6 0 1.653059 -0.549842 -0.516153 11 1 0 1.899146 -0.799022 -1.552464 12 6 0 1.677254 0.889956 -0.216102 13 1 0 2.538633 1.421901 -0.630099 14 6 0 0.737114 1.524521 0.484581 15 1 0 -0.132614 1.032180 0.900483 16 1 0 0.764345 2.585033 0.687554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3140015 1.6378947 1.2852542 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 130.8189765700 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_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 -0.000046 -0.000091 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) = 0.705833352362E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 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 -0.000002356 0.000003277 -0.000001810 2 1 -0.000000324 -0.000001714 0.000001328 3 1 0.000001157 0.000000025 0.000000074 4 6 0.000000580 -0.000000612 -0.000000104 5 1 0.000000053 -0.000002794 0.000000931 6 1 0.000000703 0.000001554 -0.000000557 7 6 -0.000000191 -0.000001733 0.000000303 8 1 -0.000000128 0.000000560 0.000000105 9 1 0.000000276 0.000000417 -0.000000680 10 6 -0.000000025 0.000002018 0.000001001 11 1 -0.000000168 0.000000323 0.000000512 12 6 -0.000002841 0.000000543 0.000000645 13 1 -0.000000570 -0.000000015 0.000000210 14 6 0.000000039 -0.000002854 -0.000000657 15 1 0.000004434 0.000001117 -0.000001505 16 1 -0.000000640 -0.000000112 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004434 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003586 RMS 0.000000707 Search for a local minimum. Step number 100 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 DE= -4.28D-09 DEPred=-4.88D-09 R= 8.78D-01 Trust test= 8.78D-01 RLast= 1.06D-02 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 1 1 -1 1 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 ITU= -1 0 -1 1 1 1 1 -1 0 1 1 1 1 0 1 1 0 -1 1 -1 ITU= -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00004 0.00021 0.00046 0.00065 Eigenvalues --- 0.00093 0.00126 0.01022 0.01087 0.01218 Eigenvalues --- 0.01484 0.01670 0.01764 0.01876 0.02242 Eigenvalues --- 0.02417 0.02863 0.03187 0.03801 0.04046 Eigenvalues --- 0.04816 0.05187 0.06048 0.07527 0.08031 Eigenvalues --- 0.10459 0.10641 0.10857 0.19377 0.24328 Eigenvalues --- 0.26093 0.26640 0.27042 0.27316 0.27361 Eigenvalues --- 0.27466 0.27828 0.28161 0.41880 0.64571 Eigenvalues --- 0.77603 0.82898 Eigenvalue 1 is 4.15D-06 Eigenvector: R10 R9 D17 D8 D4 1 0.56859 0.31591 0.25480 -0.19374 -0.19306 D7 D3 R4 D25 D21 1 -0.16436 -0.16367 -0.15482 0.14817 0.14379 Eigenvalue 2 is 4.04D-05 Eigenvector: D26 D25 D20 D19 D24 1 0.35117 0.33930 0.28041 0.25268 0.24690 D28 D23 D27 D29 D22 1 0.23701 0.23503 0.22513 -0.21334 0.17025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 100 99 98 97 96 RFO step: Lambda=-1.14313605D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.41992 -0.22752 -0.23961 -0.02868 0.07589 Iteration 1 RMS(Cart)= 0.00078597 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R2 2.04495 0.00000 0.00000 0.00000 0.00000 2.04496 R3 2.50831 0.00000 0.00000 0.00000 0.00000 2.50831 R4 7.11871 0.00000 -0.00133 -0.00022 -0.00155 7.11716 R5 5.59454 0.00000 0.00037 -0.00014 0.00023 5.59477 R6 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R7 2.04339 0.00000 0.00000 0.00000 -0.00001 2.04339 R8 7.01270 0.00000 0.00083 0.00003 0.00086 7.01356 R9 6.97485 0.00000 0.00216 -0.00013 0.00203 6.97689 R10 7.57915 0.00000 0.00416 -0.00004 0.00411 7.58327 R11 2.04358 0.00000 0.00000 0.00001 0.00000 2.04358 R12 2.04107 0.00000 0.00000 0.00000 0.00000 2.04106 R13 2.51988 0.00000 0.00001 0.00000 0.00000 2.51988 R14 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R15 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R16 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R17 2.51943 0.00000 0.00000 0.00000 0.00000 2.51943 R18 2.04562 0.00000 -0.00002 0.00000 -0.00002 2.04560 R19 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 A1 1.97346 0.00000 0.00000 0.00001 0.00001 1.97347 A2 2.15647 0.00000 0.00000 0.00000 0.00000 2.15647 A3 2.43874 0.00000 0.00031 -0.00021 0.00010 2.43884 A4 2.35025 0.00000 0.00035 -0.00018 0.00018 2.35043 A5 2.15325 0.00000 0.00000 -0.00001 -0.00001 2.15324 A6 0.95691 0.00000 -0.00095 0.00006 -0.00089 0.95603 A7 1.15848 0.00000 -0.00068 0.00011 -0.00056 1.15792 A8 1.40019 0.00000 0.00052 0.00007 0.00060 1.40078 A9 1.29346 0.00000 0.00034 0.00001 0.00035 1.29382 A10 2.15345 0.00000 0.00001 0.00000 0.00001 2.15346 A11 2.15619 0.00000 -0.00001 0.00000 -0.00001 2.15618 A12 2.21288 0.00000 -0.00065 -0.00014 -0.00078 2.21209 A13 2.19920 0.00000 -0.00066 -0.00003 -0.00069 2.19851 A14 1.97354 0.00000 -0.00001 0.00001 0.00000 1.97354 A15 0.33190 0.00000 -0.00082 -0.00003 -0.00085 0.33106 A16 0.62510 0.00000 -0.00088 -0.00003 -0.00090 0.62420 A17 1.85883 0.00000 0.00088 0.00014 0.00101 1.85985 A18 1.74856 0.00000 0.00001 0.00003 0.00004 1.74860 A19 1.56849 0.00000 -0.00061 0.00004 -0.00057 1.56792 A20 1.97720 0.00000 0.00000 0.00000 0.00001 1.97721 A21 2.15411 0.00000 0.00000 -0.00001 0.00000 2.15411 A22 2.15182 0.00000 -0.00001 0.00000 0.00000 2.15182 A23 1.56676 0.00000 -0.00084 0.00015 -0.00069 1.56607 A24 2.12063 0.00000 -0.00001 0.00000 -0.00001 2.12062 A25 2.16644 0.00000 0.00001 0.00000 0.00002 2.16646 A26 1.99602 0.00000 -0.00001 0.00000 -0.00001 1.99601 A27 1.99521 0.00000 0.00000 0.00000 0.00000 1.99522 A28 2.16699 0.00000 0.00001 0.00000 0.00001 2.16700 A29 2.12091 0.00000 -0.00001 0.00000 -0.00001 2.12090 A30 2.00107 0.00000 -0.00054 -0.00003 -0.00057 2.00050 A31 1.92583 0.00000 -0.00011 0.00000 -0.00012 1.92571 A32 2.15556 0.00000 0.00000 0.00000 -0.00001 2.15555 A33 2.15114 0.00000 0.00001 0.00001 0.00001 2.15116 A34 1.97646 0.00000 0.00000 0.00000 -0.00001 1.97645 D1 3.14070 0.00000 0.00001 0.00000 0.00000 3.14070 D2 -0.00024 0.00000 0.00001 0.00000 0.00000 -0.00024 D3 -2.74240 0.00000 -0.00096 -0.00003 -0.00099 -2.74339 D4 -2.37781 0.00000 -0.00122 -0.00004 -0.00126 -2.37907 D5 0.00149 0.00000 0.00000 -0.00001 -0.00001 0.00148 D6 -3.13945 0.00000 0.00000 -0.00001 -0.00001 -3.13946 D7 0.40158 0.00000 -0.00097 -0.00003 -0.00100 0.40058 D8 0.76616 0.00000 -0.00122 -0.00005 -0.00127 0.76489 D9 -0.61930 0.00000 0.00090 -0.00022 0.00068 -0.61862 D10 2.52295 0.00000 0.00090 -0.00022 0.00068 2.52363 D11 -0.21921 0.00000 -0.00007 -0.00025 -0.00032 -0.21952 D12 0.14538 0.00000 -0.00033 -0.00026 -0.00058 0.14479 D13 -0.81275 0.00000 0.00066 -0.00021 0.00045 -0.81230 D14 2.32949 0.00000 0.00066 -0.00021 0.00045 2.32994 D15 -0.41266 0.00000 -0.00031 -0.00023 -0.00055 -0.41321 D16 -0.04808 0.00000 -0.00057 -0.00025 -0.00081 -0.04889 D17 -3.03752 0.00000 0.00172 0.00021 0.00193 -3.03559 D18 -0.51645 0.00000 0.00090 0.00017 0.00107 -0.51537 D19 -1.55703 0.00000 0.00029 0.00047 0.00076 -1.55627 D20 0.96404 0.00000 -0.00054 0.00043 -0.00010 0.96394 D21 0.94820 0.00000 0.00072 0.00028 0.00100 0.94921 D22 -2.81391 0.00000 -0.00010 0.00025 0.00014 -2.81376 D23 -2.69188 0.00000 -0.00014 0.00033 0.00019 -2.69168 D24 -0.53000 0.00000 -0.00027 0.00034 0.00007 -0.52993 D25 -1.18218 0.00000 0.00106 0.00069 0.00176 -1.18043 D26 0.97969 0.00000 0.00093 0.00071 0.00163 0.98133 D27 0.79459 0.00000 -0.00087 0.00032 -0.00054 0.79405 D28 2.95646 0.00000 -0.00100 0.00034 -0.00066 2.95580 D29 1.08578 0.00000 0.00049 -0.00032 0.00017 1.08595 D30 -1.45505 0.00000 -0.00039 -0.00004 -0.00043 -1.45548 D31 1.69752 0.00000 -0.00039 -0.00005 -0.00043 1.69709 D32 -1.78198 0.00000 0.00039 -0.00005 0.00034 -1.78164 D33 1.37544 0.00000 0.00039 -0.00005 0.00033 1.37578 D34 3.12995 0.00000 0.00000 0.00001 0.00001 3.12996 D35 0.00419 0.00000 -0.00001 0.00001 0.00000 0.00419 D36 0.00042 0.00000 0.00000 0.00001 0.00000 0.00042 D37 -3.12534 0.00000 -0.00001 0.00000 0.00000 -3.12534 D38 2.35484 0.00000 0.00019 0.00002 0.00022 2.35506 D39 -0.79963 0.00000 0.00019 0.00003 0.00022 -0.79942 D40 -0.77193 0.00000 0.00019 0.00002 0.00021 -0.77172 D41 2.35678 0.00000 0.00019 0.00002 0.00021 2.35699 D42 -0.69854 0.00000 -0.00103 -0.00005 -0.00108 -0.69962 D43 0.00325 0.00000 0.00001 0.00000 0.00001 0.00326 D44 -3.13000 0.00000 0.00000 0.00000 0.00000 -3.13000 D45 2.42928 0.00000 -0.00103 -0.00005 -0.00108 2.42820 D46 3.13108 0.00000 0.00001 0.00000 0.00001 3.13108 D47 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003029 0.001800 NO RMS Displacement 0.000786 0.001200 YES Predicted change in Energy=-8.935996D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0814 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0821 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3273 -DE/DX = 0.0 ! ! R4 R(1,14) 3.7671 -DE/DX = 0.0 ! ! R5 R(1,15) 2.9605 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0839 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0813 -DE/DX = 0.0 ! ! R8 R(4,7) 3.711 -DE/DX = 0.0 ! ! R9 R(4,8) 3.6909 -DE/DX = 0.0 ! ! R10 R(6,8) 4.0107 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3335 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0939 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4709 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0938 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3332 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0825 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0711 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.5568 -DE/DX = 0.0 ! ! A3 A(2,1,14) 139.7295 -DE/DX = 0.0 ! ! A4 A(2,1,15) 134.6595 -DE/DX = 0.0 ! ! A5 A(3,1,4) 123.372 -DE/DX = 0.0 ! ! A6 A(3,1,14) 54.8271 -DE/DX = 0.0 ! ! A7 A(3,1,15) 66.3761 -DE/DX = 0.0 ! ! A8 A(4,1,14) 80.2248 -DE/DX = 0.0 ! ! A9 A(4,1,15) 74.1101 -DE/DX = 0.0 ! ! A10 A(1,4,5) 123.3838 -DE/DX = 0.0 ! ! A11 A(1,4,6) 123.5405 -DE/DX = 0.0 ! ! A12 A(1,4,7) 126.7885 -DE/DX = 0.0 ! ! A13 A(1,4,8) 126.0046 -DE/DX = 0.0 ! ! A14 A(5,4,6) 113.0756 -DE/DX = 0.0 ! ! A15 A(5,4,7) 19.0167 -DE/DX = 0.0 ! ! A16 A(5,4,8) 35.8158 -DE/DX = 0.0 ! ! A17 A(6,4,7) 106.5033 -DE/DX = 0.0 ! ! A18 A(4,7,9) 100.185 -DE/DX = 0.0 ! ! A19 A(4,7,10) 89.868 -DE/DX = 0.0 ! ! A20 A(8,7,9) 113.2852 -DE/DX = 0.0 ! ! A21 A(8,7,10) 123.4215 -DE/DX = 0.0 ! ! A22 A(9,7,10) 123.2902 -DE/DX = 0.0 ! ! A23 A(6,8,7) 89.7687 -DE/DX = 0.0 ! ! A24 A(7,10,11) 121.5033 -DE/DX = 0.0 ! ! A25 A(7,10,12) 124.1278 -DE/DX = 0.0 ! ! A26 A(11,10,12) 114.3634 -DE/DX = 0.0 ! ! A27 A(10,12,13) 114.3174 -DE/DX = 0.0 ! ! A28 A(10,12,14) 124.1593 -DE/DX = 0.0 ! ! A29 A(13,12,14) 121.5191 -DE/DX = 0.0 ! ! A30 A(1,14,12) 114.6527 -DE/DX = 0.0 ! ! A31 A(1,14,16) 110.3417 -DE/DX = 0.0 ! ! A32 A(12,14,15) 123.5046 -DE/DX = 0.0 ! ! A33 A(12,14,16) 123.2513 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.2426 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9488 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0139 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -157.1277 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) -136.2387 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.0854 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -179.8773 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 23.0089 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) 43.898 -DE/DX = 0.0 ! ! D9 D(14,1,4,5) -35.483 -DE/DX = 0.0 ! ! D10 D(14,1,4,6) 144.5543 -DE/DX = 0.0 ! ! D11 D(14,1,4,7) -12.5595 -DE/DX = 0.0 ! ! D12 D(14,1,4,8) 8.3295 -DE/DX = 0.0 ! ! D13 D(15,1,4,5) -46.5672 -DE/DX = 0.0 ! ! D14 D(15,1,4,6) 133.4701 -DE/DX = 0.0 ! ! D15 D(15,1,4,7) -23.6437 -DE/DX = 0.0 ! ! D16 D(15,1,4,8) -2.7547 -DE/DX = 0.0 ! ! D17 D(2,1,14,12) -174.0372 -DE/DX = 0.0 ! ! D18 D(2,1,14,16) -29.5902 -DE/DX = 0.0 ! ! D19 D(3,1,14,12) -89.2113 -DE/DX = 0.0 ! ! D20 D(3,1,14,16) 55.2356 -DE/DX = 0.0 ! ! D21 D(4,1,14,12) 54.3281 -DE/DX = 0.0 ! ! D22 D(4,1,14,16) -161.225 -DE/DX = 0.0 ! ! D23 D(1,4,7,9) -154.2331 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) -30.367 -DE/DX = 0.0 ! ! D25 D(5,4,7,9) -67.734 -DE/DX = 0.0 ! ! D26 D(5,4,7,10) 56.1322 -DE/DX = 0.0 ! ! D27 D(6,4,7,9) 45.5265 -DE/DX = 0.0 ! ! D28 D(6,4,7,10) 169.3927 -DE/DX = 0.0 ! ! D29 D(7,6,8,4) 62.2104 -DE/DX = 0.0 ! ! D30 D(9,7,8,6) -83.368 -DE/DX = 0.0 ! ! D31 D(10,7,8,6) 97.2608 -DE/DX = 0.0 ! ! D32 D(4,7,10,11) -102.1 -DE/DX = 0.0 ! ! D33 D(4,7,10,12) 78.8072 -DE/DX = 0.0 ! ! D34 D(8,7,10,11) 179.333 -DE/DX = 0.0 ! ! D35 D(8,7,10,12) 0.2402 -DE/DX = 0.0 ! ! D36 D(9,7,10,11) 0.024 -DE/DX = 0.0 ! ! D37 D(9,7,10,12) -179.0689 -DE/DX = 0.0 ! ! D38 D(7,10,12,13) 134.9223 -DE/DX = 0.0 ! ! D39 D(7,10,12,14) -45.8157 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) -44.2286 -DE/DX = 0.0 ! ! D41 D(11,10,12,14) 135.0334 -DE/DX = 0.0 ! ! D42 D(10,12,14,1) -40.0234 -DE/DX = 0.0 ! ! D43 D(10,12,14,15) 0.1863 -DE/DX = 0.0 ! ! D44 D(10,12,14,16) -179.3359 -DE/DX = 0.0 ! ! D45 D(13,12,14,1) 139.1877 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) 179.3974 -DE/DX = 0.0 ! ! D47 D(13,12,14,16) -0.1248 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.677494 0.696850 -0.501886 2 1 0 -3.677112 1.079166 -0.346900 3 1 0 -2.027006 1.401440 -1.003334 4 6 0 -2.287137 -0.512811 -0.119565 5 1 0 -1.284555 -0.893510 -0.277071 6 1 0 -2.935288 -1.219683 0.379916 7 6 0 1.191870 -1.617054 0.550055 8 1 0 0.898376 -1.337160 1.552543 9 1 0 1.096767 -2.675508 0.357149 10 6 0 1.639334 -0.745524 -0.354561 11 1 0 1.938041 -1.065018 -1.357201 12 6 0 1.794747 0.695818 -0.105534 13 1 0 2.738338 1.115900 -0.465393 14 6 0 0.876152 1.455712 0.491322 15 1 0 -0.071598 1.075935 0.850959 16 1 0 1.001371 2.515574 0.657568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081399 0.000000 3 H 1.082142 1.804887 0.000000 4 C 1.327338 2.125583 2.124400 0.000000 5 H 2.126044 3.101718 2.519025 1.083933 0.000000 6 H 2.125354 2.522552 3.099781 1.081317 1.806361 7 C 4.629547 5.637475 4.678193 3.710962 2.709306 8 H 4.598339 5.511952 4.752926 3.690934 2.882621 9 H 5.133788 6.114179 5.313227 4.044171 3.041126 10 C 4.553806 5.620868 4.297954 3.940375 2.928657 11 H 5.013871 6.094931 4.682973 4.437208 3.403119 12 C 4.489770 5.490579 3.988702 4.257084 3.469509 13 H 5.432142 6.416650 4.804105 5.294120 4.500763 14 C 3.767059 4.645064 3.265772 3.775535 3.282975 15 H 2.960505 3.799291 2.714402 2.893898 2.573408 16 H 4.264521 4.996042 3.629182 4.537548 4.209616 6 7 8 9 10 6 H 0.000000 7 C 4.149733 0.000000 8 H 4.010715 1.081416 0.000000 9 H 4.286888 1.080085 1.805409 0.000000 10 C 4.657408 1.333461 2.129811 2.127381 0.000000 11 H 5.175986 2.121118 3.101866 2.498083 1.093888 12 C 5.126210 2.478434 2.772309 3.473773 1.470930 13 H 6.193507 3.300263 3.670835 4.212614 2.164485 14 C 4.658028 3.089501 2.987779 4.139282 2.478589 15 H 3.700332 2.989830 2.693714 3.960082 2.774577 16 H 5.433831 4.138413 3.956659 5.200644 3.473638 11 12 13 14 15 11 H 0.000000 12 C 2.165121 0.000000 13 H 2.488413 1.093770 0.000000 14 C 3.301322 1.333226 2.120970 0.000000 15 H 3.674003 2.131340 3.103244 1.082497 0.000000 16 H 4.213939 2.126801 2.497436 1.080104 1.805886 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 -2.788024 0.423544 -0.258373 2 1 0 -3.805748 0.690144 -0.008202 3 1 0 -2.258603 1.211681 -0.777590 4 6 0 -2.243065 -0.750002 0.037659 5 1 0 -1.222782 -1.014585 -0.215184 6 1 0 -2.770095 -1.540083 0.554631 7 6 0 1.375780 -1.496476 0.381131 8 1 0 1.138982 -1.286072 1.415112 9 1 0 1.376033 -2.551387 0.149297 10 6 0 1.653059 -0.549842 -0.516153 11 1 0 1.899146 -0.799022 -1.552464 12 6 0 1.677254 0.889956 -0.216102 13 1 0 2.538633 1.421901 -0.630099 14 6 0 0.737114 1.524521 0.484581 15 1 0 -0.132614 1.032180 0.900483 16 1 0 0.764345 2.585033 0.687554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3140015 1.6378947 1.2852542 ********************************************************************** 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 -- -1.03569 -0.98394 -0.94265 -0.80304 -0.75364 Alpha occ. eigenvalues -- -0.68385 -0.61489 -0.58587 -0.54462 -0.53809 Alpha occ. eigenvalues -- -0.52817 -0.47257 -0.44028 -0.43516 -0.41242 Alpha occ. eigenvalues -- -0.38957 -0.35981 Alpha virt. eigenvalues -- 0.01906 0.04482 0.06226 0.15924 0.19550 Alpha virt. eigenvalues -- 0.20375 0.21035 0.21363 0.21373 0.21706 Alpha virt. eigenvalues -- 0.23196 0.23307 0.23434 0.23550 0.24087 Alpha virt. eigenvalues -- 0.24179 0.24423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290450 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858145 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.855069 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.289872 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848525 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858396 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 4.338183 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844373 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850624 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.109145 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858710 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.116667 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 0.858353 0.000000 0.000000 0.000000 14 C 0.000000 4.331121 0.000000 0.000000 15 H 0.000000 0.000000 0.840938 0.000000 16 H 0.000000 0.000000 0.000000 0.851428 Mulliken charges: 1 1 C -0.290450 2 H 0.141855 3 H 0.144931 4 C -0.289872 5 H 0.151475 6 H 0.141604 7 C -0.338183 8 H 0.155627 9 H 0.149376 10 C -0.109145 11 H 0.141290 12 C -0.116667 13 H 0.141647 14 C -0.331121 15 H 0.159062 16 H 0.148572 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003665 4 C 0.003206 7 C -0.033181 10 C 0.032146 12 C 0.024980 14 C -0.023486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1217 Y= 0.0367 Z= -0.1153 Tot= 0.1716 N-N= 1.308189765700D+02 E-N=-2.196985202352D+02 KE=-2.074977285796D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C6H10|KK3015|19-Feb-2018| 0||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-2.6774937359,0.6968497262,-0.50188 55804|H,-3.6771124601,1.0791659366,-0.3469004028|H,-2.0270061875,1.401 4399454,-1.0033343185|C,-2.2871374712,-0.5128111756,-0.1195647435|H,-1 .2845549619,-0.8935099088,-0.2770714651|H,-2.9352877778,-1.2196826664, 0.3799158065|C,1.1918703848,-1.6170536027,0.5500553|H,0.8983764971,-1. 3371600626,1.5525426998|H,1.0967665098,-2.6755084317,0.3571486842|C,1. 6393339665,-0.7455236001,-0.3545608009|H,1.9380412754,-1.0650175963,-1 .3572011136|C,1.7947468876,0.6958184464,-0.105533638|H,2.7383382764,1. 1159004536,-0.4653934379|C,0.8761518231,1.4557124464,0.4913216471|H,-0 .0715979942,1.0759345947,0.8509594255|H,1.0013709679,2.5155744951,0.65 75679375||Version=EM64W-G09RevD.01|State=1-A|HF=0.0705833|RMSD=4.794e- 009|RMSF=1.364e-006|Dipole=0.0525884,0.0073017,-0.0417077|PG=C01 [X(C6 H10)]||@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 3 minutes 0.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 16:59:20 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=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_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6774937359,0.6968497262,-0.5018855804 H,0,-3.6771124601,1.0791659366,-0.3469004028 H,0,-2.0270061875,1.4014399454,-1.0033343185 C,0,-2.2871374712,-0.5128111756,-0.1195647435 H,0,-1.2845549619,-0.8935099088,-0.2770714651 H,0,-2.9352877778,-1.2196826664,0.3799158065 C,0,1.1918703848,-1.6170536027,0.5500553 H,0,0.8983764971,-1.3371600626,1.5525426998 H,0,1.0967665098,-2.6755084317,0.3571486842 C,0,1.6393339665,-0.7455236001,-0.3545608009 H,0,1.9380412754,-1.0650175963,-1.3572011136 C,0,1.7947468876,0.6958184464,-0.105533638 H,0,2.7383382764,1.1159004536,-0.4653934379 C,0,0.8761518231,1.4557124464,0.4913216471 H,0,-0.0715979942,1.0759345947,0.8509594255 H,0,1.0013709679,2.5155744951,0.6575679375 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0814 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0821 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3273 calculate D2E/DX2 analytically ! ! R4 R(1,14) 3.7671 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.9605 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0839 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0813 calculate D2E/DX2 analytically ! ! R8 R(4,7) 3.711 calculate D2E/DX2 analytically ! ! R9 R(4,8) 3.6909 calculate D2E/DX2 analytically ! ! R10 R(6,8) 4.0107 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0801 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3335 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0939 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4709 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0938 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3332 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0825 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0711 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.5568 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 139.7295 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 134.6595 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 123.372 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 54.8271 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 66.3761 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 80.2248 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 74.1101 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 123.3838 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 123.5405 calculate D2E/DX2 analytically ! ! A12 A(1,4,7) 126.7885 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 126.0046 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 113.0756 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 19.0167 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 35.8158 calculate D2E/DX2 analytically ! ! A17 A(6,4,7) 106.5033 calculate D2E/DX2 analytically ! ! A18 A(4,7,9) 100.185 calculate D2E/DX2 analytically ! ! A19 A(4,7,10) 89.868 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 113.2852 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 123.4215 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 123.2902 calculate D2E/DX2 analytically ! ! A23 A(6,8,7) 89.7687 calculate D2E/DX2 analytically ! ! A24 A(7,10,11) 121.5033 calculate D2E/DX2 analytically ! ! A25 A(7,10,12) 124.1278 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 114.3634 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 114.3174 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 124.1593 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 121.5191 calculate D2E/DX2 analytically ! ! A30 A(1,14,12) 114.6527 calculate D2E/DX2 analytically ! ! A31 A(1,14,16) 110.3417 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 123.5046 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 123.2513 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.2426 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9488 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0139 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -157.1277 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) -136.2387 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.0854 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -179.8773 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) 23.0089 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) 43.898 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,5) -35.483 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,6) 144.5543 calculate D2E/DX2 analytically ! ! D11 D(14,1,4,7) -12.5595 calculate D2E/DX2 analytically ! ! D12 D(14,1,4,8) 8.3295 calculate D2E/DX2 analytically ! ! D13 D(15,1,4,5) -46.5672 calculate D2E/DX2 analytically ! ! D14 D(15,1,4,6) 133.4701 calculate D2E/DX2 analytically ! ! D15 D(15,1,4,7) -23.6437 calculate D2E/DX2 analytically ! ! D16 D(15,1,4,8) -2.7547 calculate D2E/DX2 analytically ! ! D17 D(2,1,14,12) -174.0372 calculate D2E/DX2 analytically ! ! D18 D(2,1,14,16) -29.5902 calculate D2E/DX2 analytically ! ! D19 D(3,1,14,12) -89.2113 calculate D2E/DX2 analytically ! ! D20 D(3,1,14,16) 55.2356 calculate D2E/DX2 analytically ! ! D21 D(4,1,14,12) 54.3281 calculate D2E/DX2 analytically ! ! D22 D(4,1,14,16) -161.225 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,9) -154.2331 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) -30.367 calculate D2E/DX2 analytically ! ! D25 D(5,4,7,9) -67.734 calculate D2E/DX2 analytically ! ! D26 D(5,4,7,10) 56.1322 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,9) 45.5265 calculate D2E/DX2 analytically ! ! D28 D(6,4,7,10) 169.3927 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,4) 62.2104 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,6) -83.368 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,6) 97.2608 calculate D2E/DX2 analytically ! ! D32 D(4,7,10,11) -102.1 calculate D2E/DX2 analytically ! ! D33 D(4,7,10,12) 78.8072 calculate D2E/DX2 analytically ! ! D34 D(8,7,10,11) 179.333 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,12) 0.2402 calculate D2E/DX2 analytically ! ! D36 D(9,7,10,11) 0.024 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,12) -179.0689 calculate D2E/DX2 analytically ! ! D38 D(7,10,12,13) 134.9223 calculate D2E/DX2 analytically ! ! D39 D(7,10,12,14) -45.8157 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,13) -44.2286 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,14) 135.0334 calculate D2E/DX2 analytically ! ! D42 D(10,12,14,1) -40.0234 calculate D2E/DX2 analytically ! ! D43 D(10,12,14,15) 0.1863 calculate D2E/DX2 analytically ! ! D44 D(10,12,14,16) -179.3359 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,1) 139.1877 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,15) 179.3974 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,16) -0.1248 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.677494 0.696850 -0.501886 2 1 0 -3.677112 1.079166 -0.346900 3 1 0 -2.027006 1.401440 -1.003334 4 6 0 -2.287137 -0.512811 -0.119565 5 1 0 -1.284555 -0.893510 -0.277071 6 1 0 -2.935288 -1.219683 0.379916 7 6 0 1.191870 -1.617054 0.550055 8 1 0 0.898376 -1.337160 1.552543 9 1 0 1.096767 -2.675508 0.357149 10 6 0 1.639334 -0.745524 -0.354561 11 1 0 1.938041 -1.065018 -1.357201 12 6 0 1.794747 0.695818 -0.105534 13 1 0 2.738338 1.115900 -0.465393 14 6 0 0.876152 1.455712 0.491322 15 1 0 -0.071598 1.075935 0.850959 16 1 0 1.001371 2.515574 0.657568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081399 0.000000 3 H 1.082142 1.804887 0.000000 4 C 1.327338 2.125583 2.124400 0.000000 5 H 2.126044 3.101718 2.519025 1.083933 0.000000 6 H 2.125354 2.522552 3.099781 1.081317 1.806361 7 C 4.629547 5.637475 4.678193 3.710962 2.709306 8 H 4.598339 5.511952 4.752926 3.690934 2.882621 9 H 5.133788 6.114179 5.313227 4.044171 3.041126 10 C 4.553806 5.620868 4.297954 3.940375 2.928657 11 H 5.013871 6.094931 4.682973 4.437208 3.403119 12 C 4.489770 5.490579 3.988702 4.257084 3.469509 13 H 5.432142 6.416650 4.804105 5.294120 4.500763 14 C 3.767059 4.645064 3.265772 3.775535 3.282975 15 H 2.960505 3.799291 2.714402 2.893898 2.573408 16 H 4.264521 4.996042 3.629182 4.537548 4.209616 6 7 8 9 10 6 H 0.000000 7 C 4.149733 0.000000 8 H 4.010715 1.081416 0.000000 9 H 4.286888 1.080085 1.805409 0.000000 10 C 4.657408 1.333461 2.129811 2.127381 0.000000 11 H 5.175986 2.121118 3.101866 2.498083 1.093888 12 C 5.126210 2.478434 2.772309 3.473773 1.470930 13 H 6.193507 3.300263 3.670835 4.212614 2.164485 14 C 4.658028 3.089501 2.987779 4.139282 2.478589 15 H 3.700332 2.989830 2.693714 3.960082 2.774577 16 H 5.433831 4.138413 3.956659 5.200644 3.473638 11 12 13 14 15 11 H 0.000000 12 C 2.165121 0.000000 13 H 2.488413 1.093770 0.000000 14 C 3.301322 1.333226 2.120970 0.000000 15 H 3.674003 2.131340 3.103244 1.082497 0.000000 16 H 4.213939 2.126801 2.497436 1.080104 1.805886 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 -2.788024 0.423544 -0.258373 2 1 0 -3.805748 0.690144 -0.008202 3 1 0 -2.258603 1.211681 -0.777590 4 6 0 -2.243065 -0.750002 0.037659 5 1 0 -1.222782 -1.014585 -0.215184 6 1 0 -2.770095 -1.540083 0.554631 7 6 0 1.375780 -1.496476 0.381131 8 1 0 1.138982 -1.286072 1.415112 9 1 0 1.376033 -2.551387 0.149297 10 6 0 1.653059 -0.549842 -0.516153 11 1 0 1.899146 -0.799022 -1.552464 12 6 0 1.677254 0.889956 -0.216102 13 1 0 2.538633 1.421901 -0.630099 14 6 0 0.737114 1.524521 0.484581 15 1 0 -0.132614 1.032180 0.900483 16 1 0 0.764345 2.585033 0.687554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3140015 1.6378947 1.2852542 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 130.8189765700 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_1.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) = 0.705833352362E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0034 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=2.89D-01 Max=3.08D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.52D-02 Max=2.33D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.46D-03 Max=5.32D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.51D-04 Max=5.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.55D-04 Max=9.45D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.27D-05 Max=1.65D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 50 RMS=3.89D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=4.53D-07 Max=3.04D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=3.64D-08 Max=1.77D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.08D-09 Max=2.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 46.15 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 -- -1.03569 -0.98394 -0.94265 -0.80304 -0.75364 Alpha occ. eigenvalues -- -0.68385 -0.61489 -0.58587 -0.54462 -0.53809 Alpha occ. eigenvalues -- -0.52817 -0.47257 -0.44028 -0.43516 -0.41242 Alpha occ. eigenvalues -- -0.38957 -0.35981 Alpha virt. eigenvalues -- 0.01906 0.04482 0.06226 0.15924 0.19550 Alpha virt. eigenvalues -- 0.20375 0.21035 0.21363 0.21373 0.21706 Alpha virt. eigenvalues -- 0.23196 0.23307 0.23434 0.23550 0.24087 Alpha virt. eigenvalues -- 0.24179 0.24423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290450 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858145 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.855069 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.289872 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848525 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858396 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 4.338183 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844373 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850624 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.109145 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858710 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.116667 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 0.858353 0.000000 0.000000 0.000000 14 C 0.000000 4.331121 0.000000 0.000000 15 H 0.000000 0.000000 0.840938 0.000000 16 H 0.000000 0.000000 0.000000 0.851428 Mulliken charges: 1 1 C -0.290450 2 H 0.141855 3 H 0.144931 4 C -0.289872 5 H 0.151475 6 H 0.141604 7 C -0.338183 8 H 0.155627 9 H 0.149376 10 C -0.109145 11 H 0.141290 12 C -0.116667 13 H 0.141647 14 C -0.331121 15 H 0.159062 16 H 0.148572 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003665 4 C 0.003206 7 C -0.033181 10 C 0.032146 12 C 0.024980 14 C -0.023486 APT charges: 1 1 C -0.338438 2 H 0.168372 3 H 0.166486 4 C -0.330842 5 H 0.171826 6 H 0.163423 7 C -0.441822 8 H 0.172772 9 H 0.197446 10 C -0.079808 11 H 0.150243 12 C -0.097238 13 H 0.150964 14 C -0.417515 15 H 0.172862 16 H 0.191261 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003579 4 C 0.004407 7 C -0.071604 10 C 0.070435 12 C 0.053726 14 C -0.053392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1217 Y= 0.0366 Z= -0.1153 Tot= 0.1716 N-N= 1.308189765700D+02 E-N=-2.196985202384D+02 KE=-2.074977285735D+01 Exact polarizability: 36.894 -12.045 69.082 -13.017 -7.400 32.468 Approx polarizability: 25.585 -8.106 47.110 -10.704 -6.255 24.746 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 --- -1.0819 -0.4040 -0.1321 0.5629 0.8824 1.2476 Low frequencies --- 11.4052 19.1102 43.2611 Diagonal vibrational polarizability: 8.3792078 4.6210116 7.8741463 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 -- 11.4007 19.1090 43.2609 Red. masses -- 2.1798 2.0504 2.2753 Frc consts -- 0.0002 0.0004 0.0025 IR Inten -- 0.0078 0.0274 0.0427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.05 0.08 -0.05 0.04 0.15 0.23 0.05 0.10 2 1 -0.13 -0.12 0.33 -0.10 -0.15 0.17 0.35 0.29 0.35 3 1 -0.36 -0.01 -0.07 -0.10 0.28 0.45 0.29 -0.06 -0.01 4 6 0.00 0.01 -0.03 0.06 0.01 -0.20 0.02 -0.08 -0.05 5 1 -0.04 0.08 -0.28 0.11 0.20 -0.22 -0.10 -0.32 -0.30 6 1 0.19 -0.03 0.12 0.11 -0.22 -0.50 -0.04 0.03 0.06 7 6 -0.11 0.00 -0.04 0.04 0.01 0.11 -0.12 0.02 -0.01 8 1 -0.31 -0.01 -0.09 0.08 0.07 0.10 -0.33 0.04 -0.06 9 1 -0.12 0.01 -0.07 0.06 0.00 0.18 -0.05 0.02 0.01 10 6 0.13 0.01 0.04 -0.02 -0.04 0.03 0.04 0.01 0.03 11 1 0.33 0.02 0.08 -0.06 -0.11 0.04 0.24 -0.01 0.08 12 6 0.14 0.00 0.07 -0.04 -0.02 -0.07 -0.05 0.02 0.00 13 1 0.25 -0.04 0.26 -0.10 -0.02 -0.19 -0.06 0.05 0.03 14 6 0.03 0.03 -0.11 0.01 -0.01 -0.02 -0.12 -0.01 -0.07 15 1 -0.08 0.07 -0.30 0.07 -0.01 0.10 -0.11 -0.05 -0.10 16 1 0.04 0.03 -0.08 -0.01 0.01 -0.09 -0.18 -0.01 -0.09 4 5 6 A A A Frequencies -- 45.8553 53.0823 90.1913 Red. masses -- 2.1540 2.6696 1.8249 Frc consts -- 0.0027 0.0044 0.0087 IR Inten -- 0.0455 0.0178 0.0979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.04 0.06 -0.09 -0.03 0.02 0.04 0.04 2 1 0.03 0.03 0.26 0.10 -0.13 0.19 0.07 0.12 0.14 3 1 -0.28 -0.02 -0.38 -0.12 -0.11 -0.24 0.04 0.00 0.00 4 6 0.15 0.15 0.02 0.21 -0.02 -0.04 -0.05 -0.02 -0.04 5 1 0.08 0.17 -0.27 0.17 0.02 -0.25 -0.10 -0.10 -0.13 6 1 0.38 0.22 0.36 0.39 0.00 0.18 -0.07 0.02 0.00 7 6 0.10 -0.05 0.00 -0.16 0.01 0.01 0.15 -0.05 0.01 8 1 0.06 -0.07 0.00 0.05 0.02 0.06 0.45 -0.12 0.09 9 1 0.19 -0.05 0.01 -0.31 0.02 -0.01 0.06 -0.04 -0.06 10 6 0.03 -0.03 0.01 -0.21 0.00 -0.02 -0.09 0.00 0.00 11 1 0.06 -0.01 0.01 -0.43 0.01 -0.07 -0.40 0.09 -0.10 12 6 -0.10 -0.03 0.00 -0.01 -0.01 0.02 0.04 -0.02 0.11 13 1 -0.15 0.05 -0.01 0.07 -0.12 0.02 0.24 -0.13 0.38 14 6 -0.14 -0.10 0.01 0.09 0.10 0.05 -0.07 0.06 -0.11 15 1 -0.10 -0.17 0.02 0.03 0.21 0.04 -0.24 0.14 -0.38 16 1 -0.23 -0.10 0.00 0.24 0.09 0.08 0.02 0.04 -0.03 7 8 9 A A A Frequencies -- 103.0634 285.8716 431.0649 Red. masses -- 1.5770 2.2029 1.3910 Frc consts -- 0.0099 0.1061 0.1523 IR Inten -- 0.1472 0.8635 7.2282 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.10 -0.22 -0.38 -0.01 -0.01 -0.02 0.00 0.00 -0.01 3 1 0.13 0.17 0.34 0.00 0.01 0.02 0.00 0.00 0.00 4 6 0.13 0.05 0.07 0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.28 0.26 0.45 0.01 0.01 0.02 0.00 0.00 0.00 6 1 0.05 -0.11 -0.26 0.00 0.00 -0.01 0.00 0.00 -0.01 7 6 -0.06 -0.03 -0.05 -0.04 0.19 0.07 0.04 0.05 0.01 8 1 -0.11 -0.07 -0.05 0.19 0.40 0.08 -0.31 0.24 -0.10 9 1 -0.06 -0.03 -0.09 -0.29 0.15 0.24 0.40 0.00 0.28 10 6 -0.01 0.00 0.00 -0.02 0.02 -0.11 -0.01 -0.05 -0.11 11 1 0.05 0.03 0.01 -0.22 -0.04 -0.12 0.27 -0.08 -0.02 12 6 -0.01 -0.01 0.05 0.11 0.00 -0.01 -0.09 -0.07 0.01 13 1 0.06 -0.03 0.18 0.17 0.03 0.21 0.08 -0.13 0.24 14 6 -0.10 0.00 -0.08 -0.03 -0.21 0.00 0.01 0.04 0.04 15 1 -0.17 0.02 -0.20 -0.07 -0.37 -0.26 -0.23 0.26 -0.21 16 1 -0.09 0.00 -0.06 -0.13 -0.26 0.29 0.37 -0.01 0.31 10 11 12 A A A Frequencies -- 604.8058 676.2333 838.7197 Red. masses -- 1.6914 1.3249 1.0543 Frc consts -- 0.3645 0.3570 0.4370 IR Inten -- 1.8529 0.7768 24.7614 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.02 2 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.06 0.45 -0.21 3 1 0.00 0.01 0.00 0.00 0.00 0.00 0.40 -0.29 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.02 5 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.45 -0.21 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.41 -0.29 -0.02 7 6 0.00 -0.05 0.03 0.01 0.02 -0.01 0.00 0.00 0.00 8 1 -0.33 -0.31 0.00 -0.38 0.11 -0.11 0.00 -0.01 0.00 9 1 0.48 -0.03 -0.13 0.52 -0.01 0.18 0.00 0.00 -0.01 10 6 -0.12 0.06 0.10 -0.11 0.01 -0.05 0.00 0.00 0.00 11 1 -0.01 -0.04 0.13 -0.07 0.07 -0.05 0.01 0.00 0.00 12 6 0.05 0.10 -0.12 0.08 -0.02 0.09 0.00 0.00 0.00 13 1 0.13 0.00 -0.04 0.07 -0.07 0.03 0.01 0.00 0.01 14 6 0.04 -0.05 -0.02 0.01 -0.02 -0.02 0.00 0.00 0.00 15 1 -0.04 -0.24 -0.38 0.23 -0.14 0.30 0.00 0.00 0.01 16 1 0.01 -0.15 0.47 -0.32 0.07 -0.45 0.01 0.00 0.01 13 14 15 A A A Frequencies -- 871.9585 915.4583 935.6861 Red. masses -- 1.0082 1.5068 1.1671 Frc consts -- 0.4517 0.7440 0.6020 IR Inten -- 0.0879 4.9014 28.9512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.16 0.18 0.44 0.00 -0.01 -0.01 0.00 0.01 -0.01 3 1 -0.15 -0.18 -0.44 0.00 0.01 0.01 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.16 0.18 0.43 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 -0.16 -0.19 -0.44 0.00 0.01 0.02 0.01 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.12 0.04 -0.02 -0.01 -0.02 8 1 0.00 -0.01 0.00 -0.06 -0.38 0.09 -0.22 0.12 -0.08 9 1 0.01 0.00 -0.01 0.16 0.20 -0.50 0.17 -0.04 0.16 10 6 0.00 0.00 0.00 0.00 0.08 0.03 0.07 0.00 0.02 11 1 0.00 0.00 0.00 -0.05 -0.03 0.03 -0.56 0.13 -0.16 12 6 0.00 0.00 0.00 -0.01 -0.08 -0.01 0.05 -0.01 0.06 13 1 0.00 0.00 0.00 -0.02 0.01 0.07 -0.33 0.19 -0.47 14 6 0.00 0.00 0.00 -0.01 -0.12 -0.02 -0.02 -0.02 -0.02 15 1 -0.01 0.01 0.00 -0.13 0.33 0.17 -0.16 0.14 -0.16 16 1 0.00 0.00 -0.01 0.46 -0.04 -0.32 0.21 -0.04 0.12 16 17 18 A A A Frequencies -- 972.6057 1038.4439 1044.9222 Red. masses -- 1.3834 1.5508 1.3627 Frc consts -- 0.7710 0.9853 0.8767 IR Inten -- 5.1147 35.5068 37.2743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.04 2 1 0.00 0.00 -0.01 -0.01 -0.02 -0.03 0.04 0.04 0.13 3 1 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.04 0.06 0.12 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.04 5 1 0.00 0.00 0.00 0.01 0.01 0.02 -0.05 -0.05 -0.14 6 1 0.00 0.00 0.00 0.00 0.01 0.02 -0.06 -0.05 -0.14 7 6 0.02 0.02 -0.01 0.00 -0.10 -0.06 0.14 -0.02 0.03 8 1 0.22 0.03 0.04 0.15 0.37 -0.07 -0.61 0.07 -0.15 9 1 -0.09 0.02 -0.03 -0.06 -0.17 0.45 -0.58 0.02 -0.10 10 6 -0.12 0.03 -0.02 -0.06 0.06 0.07 -0.05 0.01 0.00 11 1 0.64 0.04 0.15 0.18 0.22 0.08 -0.02 0.04 -0.01 12 6 0.06 -0.04 0.10 0.04 0.08 -0.06 0.01 0.01 0.01 13 1 -0.31 0.04 -0.57 0.08 0.19 0.20 0.01 0.00 0.01 14 6 0.00 -0.01 -0.03 -0.03 -0.11 0.00 -0.03 0.00 -0.05 15 1 -0.09 0.00 -0.20 -0.13 0.32 0.19 0.12 -0.01 0.24 16 1 0.06 -0.03 0.07 0.40 -0.03 -0.26 0.17 -0.05 0.18 19 20 21 A A A Frequencies -- 1048.0944 1051.6424 1069.9825 Red. masses -- 1.3462 1.4756 1.1623 Frc consts -- 0.8713 0.9615 0.7840 IR Inten -- 142.9045 9.0819 111.8334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.06 0.04 0.05 0.12 0.02 0.03 0.06 2 1 0.07 0.08 0.22 -0.13 -0.16 -0.37 -0.14 -0.17 -0.40 3 1 0.08 0.09 0.21 -0.14 -0.16 -0.38 -0.14 -0.17 -0.40 4 6 0.01 0.02 0.04 -0.04 -0.05 -0.11 0.03 0.03 0.08 5 1 -0.03 -0.05 -0.09 0.13 0.15 0.35 -0.17 -0.20 -0.47 6 1 -0.04 -0.03 -0.09 0.11 0.15 0.34 -0.16 -0.19 -0.45 7 6 -0.07 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 8 1 0.33 -0.03 0.08 -0.09 -0.01 -0.02 0.05 -0.01 0.01 9 1 0.30 -0.01 0.07 -0.08 0.01 -0.03 0.04 0.00 0.00 10 6 0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 11 1 0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.01 0.03 0.01 0.00 0.02 0.00 0.00 0.00 13 1 0.03 -0.01 0.05 0.02 -0.02 0.02 0.00 -0.01 0.01 14 6 -0.06 0.03 -0.11 -0.04 0.02 -0.07 -0.01 0.00 -0.01 15 1 0.30 -0.11 0.48 0.19 -0.07 0.31 0.03 -0.02 0.05 16 1 0.27 -0.09 0.44 0.15 -0.06 0.30 0.03 -0.01 0.04 22 23 24 A A A Frequencies -- 1131.7387 1137.0076 1259.0646 Red. masses -- 1.5957 1.6103 1.1433 Frc consts -- 1.2042 1.2265 1.0678 IR Inten -- 0.0133 0.1508 0.3855 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 -0.45 0.18 0.00 -0.01 0.01 0.00 0.00 0.00 3 1 -0.35 0.34 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.14 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.45 -0.18 0.00 0.02 0.01 0.00 0.00 0.00 6 1 0.35 -0.34 0.02 0.02 -0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.02 -0.05 0.01 0.00 -0.06 8 1 0.01 -0.01 0.00 0.03 0.28 -0.07 0.04 0.21 -0.09 9 1 0.01 0.00 0.00 -0.03 0.03 0.03 0.01 0.01 -0.05 10 6 0.00 0.00 0.00 0.02 0.10 0.12 0.01 0.04 0.03 11 1 0.00 -0.02 0.00 -0.03 0.62 -0.04 -0.10 -0.63 0.15 12 6 0.00 0.00 0.00 -0.10 -0.12 -0.02 0.02 0.04 0.02 13 1 0.00 0.01 0.00 0.16 -0.58 -0.13 0.23 -0.55 -0.29 14 6 0.00 0.00 0.00 0.05 -0.01 -0.03 -0.05 -0.02 0.03 15 1 0.00 0.01 0.01 0.11 -0.24 -0.12 -0.11 0.17 0.11 16 1 0.00 0.00 0.00 -0.01 -0.04 0.03 -0.04 0.00 0.02 25 26 27 A A A Frequencies -- 1285.1442 1322.8277 1328.1072 Red. masses -- 1.3859 1.0130 1.0856 Frc consts -- 1.3487 1.0444 1.1282 IR Inten -- 0.3281 0.0654 9.6883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.05 0.41 -0.19 0.01 0.06 -0.03 3 1 0.00 0.00 0.00 -0.37 0.27 0.02 -0.05 0.04 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 -0.06 -0.48 0.22 -0.01 -0.06 0.02 6 1 -0.01 0.01 0.00 0.43 -0.31 -0.02 0.05 -0.04 0.00 7 6 -0.02 0.01 0.06 0.00 0.00 0.00 -0.01 -0.03 0.03 8 1 -0.03 -0.35 0.11 -0.01 -0.04 0.01 0.04 0.48 -0.06 9 1 -0.02 -0.02 0.09 -0.01 -0.01 0.03 0.13 0.08 -0.47 10 6 0.02 -0.09 -0.07 0.00 0.00 -0.01 -0.01 -0.04 0.02 11 1 0.11 0.54 -0.18 0.00 -0.01 0.00 0.02 0.14 -0.01 12 6 0.04 0.10 -0.01 0.00 0.01 0.00 0.02 -0.02 -0.03 13 1 0.24 -0.45 -0.27 0.01 -0.03 -0.01 -0.03 0.12 0.06 14 6 -0.05 -0.03 0.03 -0.01 0.00 0.00 0.03 -0.02 -0.02 15 1 -0.16 0.30 0.14 0.02 -0.07 -0.01 -0.12 0.42 0.17 16 1 -0.08 -0.01 0.04 0.07 0.01 -0.04 -0.41 -0.06 0.25 28 29 30 A A A Frequencies -- 1332.6461 1349.9534 1777.7495 Red. masses -- 1.1034 1.2716 7.6200 Frc consts -- 1.1546 1.3654 14.1889 IR Inten -- 22.3629 23.3813 0.0227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.01 0.00 0.00 0.00 -0.22 0.48 -0.12 2 1 -0.10 -0.47 0.23 0.00 0.00 0.00 -0.30 0.01 0.10 3 1 0.45 -0.28 -0.04 0.00 0.01 0.00 0.21 0.18 -0.15 4 6 -0.03 0.06 -0.02 0.00 0.00 0.00 0.22 -0.48 0.12 5 1 -0.10 -0.40 0.20 -0.01 -0.05 0.02 0.30 -0.01 -0.10 6 1 0.39 -0.23 -0.04 0.04 -0.03 0.00 -0.21 -0.18 0.15 7 6 0.00 0.00 0.00 0.02 0.04 -0.06 -0.01 -0.02 0.02 8 1 0.00 0.02 0.00 -0.03 -0.43 0.04 0.00 0.01 0.01 9 1 0.00 0.00 -0.02 -0.13 -0.08 0.50 0.00 -0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.08 0.02 0.01 0.02 -0.02 11 1 0.00 0.01 0.00 -0.02 -0.10 0.04 0.00 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.02 0.01 0.01 13 1 0.00 -0.01 0.00 -0.05 0.08 0.06 0.00 -0.02 0.00 14 6 0.00 0.00 0.00 0.06 -0.02 -0.04 0.02 -0.01 -0.01 15 1 0.00 -0.01 0.00 -0.11 0.41 0.15 0.01 0.01 0.00 16 1 0.01 0.00 -0.01 -0.46 -0.07 0.26 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 1778.2760 1790.0432 2705.7205 Red. masses -- 8.4091 9.0933 1.0830 Frc consts -- 15.6674 17.1671 4.6713 IR Inten -- 2.1365 0.9980 2.3430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.05 0.02 -0.02 2 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.42 0.14 0.09 3 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.20 -0.35 0.22 4 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 0.03 5 1 0.02 0.00 0.00 0.00 0.00 0.00 0.54 -0.17 -0.12 6 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.21 0.38 -0.23 7 6 0.08 0.28 -0.27 -0.07 -0.27 0.25 0.00 0.00 0.00 8 1 0.04 -0.09 -0.20 -0.06 0.08 0.19 -0.01 0.00 0.02 9 1 0.01 0.20 0.09 0.01 -0.19 -0.02 0.00 0.01 0.00 10 6 -0.10 -0.32 0.28 0.07 0.40 -0.22 0.00 0.00 0.00 11 1 0.01 0.22 0.13 0.05 0.04 -0.21 0.00 -0.01 -0.02 12 6 0.28 -0.20 -0.23 0.27 -0.33 -0.23 0.00 0.00 0.00 13 1 0.08 0.24 0.04 0.19 0.03 -0.10 0.00 0.00 0.00 14 6 -0.27 0.18 0.20 -0.27 0.19 0.20 0.00 0.00 0.00 15 1 -0.16 -0.13 0.06 -0.16 -0.14 0.08 -0.01 0.00 0.00 16 1 0.05 0.20 0.04 -0.01 0.19 0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 2718.8984 2722.4813 2740.0966 Red. masses -- 1.0826 1.0825 1.1044 Frc consts -- 4.7151 4.7273 4.8854 IR Inten -- 27.3097 7.5261 122.1534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 0.03 2 1 0.00 0.00 0.00 0.02 -0.01 -0.01 0.48 -0.16 -0.11 3 1 0.01 0.02 -0.01 0.02 0.03 -0.02 0.24 0.42 -0.26 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.02 5 1 0.02 -0.01 0.00 0.01 0.00 0.00 0.48 -0.15 -0.11 6 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.16 0.30 -0.18 7 6 0.00 0.01 0.01 0.01 -0.05 -0.05 0.00 0.00 0.00 8 1 0.04 -0.02 -0.17 -0.13 0.08 0.57 0.00 0.00 -0.01 9 1 0.00 -0.14 -0.02 0.01 0.55 0.08 0.00 -0.05 -0.01 10 6 0.00 -0.01 -0.01 -0.01 0.00 0.03 0.00 0.00 0.00 11 1 -0.04 0.04 0.16 0.11 -0.11 -0.47 0.00 0.00 -0.02 12 6 -0.03 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.36 0.22 -0.17 0.08 0.05 -0.04 -0.01 -0.01 0.01 14 6 0.04 0.06 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 15 1 -0.53 -0.26 0.26 -0.16 -0.08 0.08 0.01 0.00 0.00 16 1 0.02 -0.52 -0.12 0.01 -0.18 -0.04 0.00 0.03 0.01 37 38 39 A A A Frequencies -- 2745.8393 2751.7593 2779.9342 Red. masses -- 1.0821 1.0846 1.0565 Frc consts -- 4.8067 4.8387 4.8106 IR Inten -- 74.7793 132.3229 6.3503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 2 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.27 0.07 0.07 3 1 0.00 0.01 0.00 -0.01 -0.02 0.01 0.12 0.17 -0.11 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 -0.02 5 1 0.01 0.00 0.00 -0.02 0.01 0.00 0.49 -0.12 -0.12 6 1 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.31 -0.47 0.31 7 6 0.00 -0.02 -0.02 0.00 0.03 0.02 0.00 0.00 0.00 8 1 -0.05 0.03 0.23 0.05 -0.03 -0.23 0.02 -0.02 -0.08 9 1 0.00 0.28 0.05 0.00 -0.26 -0.04 0.00 0.07 0.02 10 6 0.01 -0.01 -0.04 -0.01 0.01 0.05 0.00 0.00 0.00 11 1 -0.13 0.12 0.54 0.14 -0.14 -0.61 0.00 0.00 -0.01 12 6 -0.04 -0.03 0.02 -0.04 -0.02 0.02 0.00 0.00 0.00 13 1 0.51 0.31 -0.25 0.48 0.30 -0.23 -0.01 0.00 0.00 14 6 -0.02 -0.03 0.00 -0.01 -0.02 0.00 0.02 -0.02 -0.01 15 1 0.20 0.09 -0.10 0.18 0.08 -0.09 -0.19 -0.11 0.09 16 1 -0.01 0.25 0.06 -0.01 0.18 0.04 0.01 0.31 0.06 40 41 42 A A A Frequencies -- 2782.8444 2786.3882 2789.4233 Red. masses -- 1.0554 1.0553 1.0546 Frc consts -- 4.8155 4.8273 4.8345 IR Inten -- 138.8790 119.0872 73.9574 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 2 1 -0.15 0.04 0.04 0.60 -0.16 -0.15 -0.04 0.01 0.01 3 1 0.07 0.10 -0.07 -0.31 -0.46 0.30 0.03 0.04 -0.03 4 6 -0.01 0.02 -0.01 -0.01 0.03 -0.01 0.00 0.01 0.00 5 1 0.20 -0.05 -0.05 0.26 -0.07 -0.06 0.10 -0.02 -0.02 6 1 -0.12 -0.19 0.12 -0.16 -0.24 0.16 -0.04 -0.06 0.04 7 6 0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 -0.04 0.04 8 1 -0.08 0.07 0.37 0.00 0.00 0.02 0.13 -0.11 -0.55 9 1 0.00 -0.39 -0.08 0.00 -0.02 0.00 0.00 0.57 0.13 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.03 0.02 0.00 0.00 0.00 -0.02 0.02 0.02 15 1 0.39 0.22 -0.19 0.02 0.01 -0.01 0.29 0.17 -0.14 16 1 -0.01 -0.54 -0.10 0.00 -0.04 -0.01 -0.01 -0.40 -0.08 ------------------- - 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 -- 418.345061101.866471404.19008 X 0.99997 -0.00471 -0.00654 Y 0.00466 0.99995 -0.00854 Z 0.00658 0.00851 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20704 0.07861 0.06168 Rotational constants (GHZ): 4.31400 1.63789 1.28525 Zero-point vibrational energy 329974.3 (Joules/Mol) 78.86575 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.40 27.49 62.24 65.98 76.37 (Kelvin) 129.77 148.29 411.30 620.21 870.18 972.95 1206.73 1254.55 1317.14 1346.24 1399.36 1494.09 1503.41 1507.97 1513.08 1539.46 1628.32 1635.90 1811.51 1849.03 1903.25 1910.85 1917.38 1942.28 2557.78 2558.54 2575.47 3892.92 3911.88 3917.04 3942.38 3950.65 3959.16 3999.70 4003.89 4008.99 4013.35 Zero-point correction= 0.125681 (Hartree/Particle) Thermal correction to Energy= 0.135866 Thermal correction to Enthalpy= 0.136810 Thermal correction to Gibbs Free Energy= 0.085549 Sum of electronic and zero-point Energies= 0.196264 Sum of electronic and thermal Energies= 0.206449 Sum of electronic and thermal Enthalpies= 0.207393 Sum of electronic and thermal Free Energies= 0.156132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.257 30.313 107.888 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.961 Vibrational 83.479 24.351 40.797 Vibration 1 0.593 1.987 7.751 Vibration 2 0.593 1.986 6.725 Vibration 3 0.595 1.980 5.104 Vibration 4 0.595 1.979 4.989 Vibration 5 0.596 1.976 4.699 Vibration 6 0.602 1.956 3.656 Vibration 7 0.605 1.947 3.396 Vibration 8 0.684 1.700 1.498 Vibration 9 0.792 1.403 0.855 Vibration 10 0.963 1.022 0.441 Q Log10(Q) Ln(Q) Total Bot 0.447112D-39 -39.349584 -90.605766 Total V=0 0.287968D+19 18.459344 42.504211 Vib (Bot) 0.531162D-52 -52.274773 -120.367112 Vib (Bot) 1 0.181743D+02 1.259457 2.900007 Vib (Bot) 2 0.108405D+02 1.035050 2.383290 Vib (Bot) 3 0.478143D+01 0.679558 1.564739 Vib (Bot) 4 0.450990D+01 0.654167 1.506275 Vib (Bot) 5 0.389319D+01 0.590306 1.359229 Vib (Bot) 6 0.227958D+01 0.357855 0.823991 Vib (Bot) 7 0.199008D+01 0.298870 0.688175 Vib (Bot) 8 0.670446D+00 -0.173636 -0.399813 Vib (Bot) 9 0.403869D+00 -0.393759 -0.906664 Vib (Bot) 10 0.245668D+00 -0.609652 -1.403776 Vib (V=0) 0.342102D+06 5.534156 12.742864 Vib (V=0) 1 0.186811D+02 1.271403 2.927514 Vib (V=0) 2 0.113520D+02 1.055074 2.429397 Vib (V=0) 3 0.530750D+01 0.724890 1.669121 Vib (V=0) 4 0.503753D+01 0.702218 1.616916 Vib (V=0) 5 0.442517D+01 0.645930 1.487308 Vib (V=0) 6 0.283377D+01 0.452364 1.041608 Vib (V=0) 7 0.255193D+01 0.406869 0.936850 Vib (V=0) 8 0.133636D+01 0.125923 0.289949 Vib (V=0) 9 0.114274D+01 0.057946 0.133426 Vib (V=0) 10 0.105709D+01 0.024113 0.055523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.287999D+06 5.459391 12.570713 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002356 0.000003277 -0.000001809 2 1 -0.000000324 -0.000001714 0.000001328 3 1 0.000001157 0.000000025 0.000000074 4 6 0.000000580 -0.000000612 -0.000000105 5 1 0.000000053 -0.000002794 0.000000930 6 1 0.000000703 0.000001554 -0.000000556 7 6 -0.000000191 -0.000001733 0.000000303 8 1 -0.000000127 0.000000560 0.000000105 9 1 0.000000276 0.000000417 -0.000000680 10 6 -0.000000026 0.000002018 0.000001000 11 1 -0.000000169 0.000000323 0.000000512 12 6 -0.000002841 0.000000543 0.000000646 13 1 -0.000000570 -0.000000015 0.000000209 14 6 0.000000039 -0.000002854 -0.000000657 15 1 0.000004435 0.000001117 -0.000001505 16 1 -0.000000640 -0.000000113 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004435 RMS 0.000001364 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003587 RMS 0.000000707 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00001 0.00003 0.00018 0.00026 0.00044 Eigenvalues --- 0.00091 0.00121 0.00932 0.01098 0.01154 Eigenvalues --- 0.01436 0.01673 0.01817 0.01885 0.02098 Eigenvalues --- 0.02355 0.03015 0.03606 0.03716 0.04114 Eigenvalues --- 0.04534 0.05530 0.06524 0.07125 0.08749 Eigenvalues --- 0.10222 0.10680 0.11285 0.21836 0.24055 Eigenvalues --- 0.25125 0.26158 0.26289 0.27151 0.27198 Eigenvalues --- 0.27552 0.27583 0.28085 0.40743 0.69608 Eigenvalues --- 0.71757 0.79159 Angle between quadratic step and forces= 87.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00105838 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R2 2.04495 0.00000 0.00000 0.00000 0.00000 2.04496 R3 2.50831 0.00000 0.00000 0.00000 0.00000 2.50831 R4 7.11871 0.00000 0.00000 -0.00213 -0.00213 7.11658 R5 5.59454 0.00000 0.00000 -0.00049 -0.00049 5.59406 R6 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R7 2.04339 0.00000 0.00000 0.00000 0.00000 2.04339 R8 7.01270 0.00000 0.00000 0.00079 0.00079 7.01350 R9 6.97485 0.00000 0.00000 0.00153 0.00153 6.97638 R10 7.57915 0.00000 0.00000 0.00371 0.00371 7.58286 R11 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R12 2.04107 0.00000 0.00000 0.00000 0.00000 2.04106 R13 2.51988 0.00000 0.00000 0.00000 0.00000 2.51988 R14 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R15 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R16 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R17 2.51943 0.00000 0.00000 0.00000 0.00000 2.51943 R18 2.04562 0.00000 0.00000 -0.00002 -0.00001 2.04561 R19 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 A1 1.97346 0.00000 0.00000 0.00003 0.00003 1.97349 A2 2.15647 0.00000 0.00000 -0.00002 -0.00002 2.15645 A3 2.43874 0.00000 0.00000 -0.00068 -0.00068 2.43806 A4 2.35025 0.00000 0.00000 -0.00049 -0.00049 2.34977 A5 2.15325 0.00000 0.00000 -0.00001 -0.00001 2.15324 A6 0.95691 0.00000 0.00000 -0.00052 -0.00052 0.95639 A7 1.15848 0.00000 0.00000 -0.00008 -0.00008 1.15840 A8 1.40019 0.00000 0.00000 0.00079 0.00079 1.40098 A9 1.29346 0.00000 0.00000 0.00039 0.00038 1.29385 A10 2.15345 0.00000 0.00000 0.00002 0.00002 2.15347 A11 2.15619 0.00000 0.00000 -0.00002 -0.00001 2.15617 A12 2.21288 0.00000 0.00000 -0.00121 -0.00121 2.21167 A13 2.19920 0.00000 0.00000 -0.00070 -0.00070 2.19850 A14 1.97354 0.00000 0.00000 -0.00001 0.00000 1.97354 A15 0.33190 0.00000 0.00000 -0.00092 -0.00091 0.33099 A16 0.62510 0.00000 0.00000 -0.00096 -0.00096 0.62414 A17 1.85883 0.00000 0.00000 0.00144 0.00144 1.86027 A18 1.74856 0.00000 0.00000 0.00005 0.00005 1.74861 A19 1.56849 0.00000 0.00000 -0.00038 -0.00038 1.56811 A20 1.97720 0.00000 0.00000 0.00001 0.00001 1.97721 A21 2.15411 0.00000 0.00000 0.00000 0.00000 2.15411 A22 2.15182 0.00000 0.00000 -0.00001 -0.00001 2.15181 A23 1.56676 0.00000 0.00000 -0.00015 -0.00015 1.56661 A24 2.12063 0.00000 0.00000 -0.00001 -0.00001 2.12062 A25 2.16644 0.00000 0.00000 0.00001 0.00001 2.16645 A26 1.99602 0.00000 0.00000 -0.00001 -0.00001 1.99601 A27 1.99521 0.00000 0.00000 0.00000 0.00000 1.99522 A28 2.16699 0.00000 0.00000 0.00000 0.00000 2.16698 A29 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A30 2.00107 0.00000 0.00000 -0.00062 -0.00062 2.00044 A31 1.92583 0.00000 0.00000 0.00000 0.00000 1.92582 A32 2.15556 0.00000 0.00000 -0.00001 -0.00001 2.15555 A33 2.15114 0.00000 0.00000 0.00001 0.00001 2.15115 A34 1.97646 0.00000 0.00000 0.00000 0.00000 1.97646 D1 3.14070 0.00000 0.00000 0.00001 0.00001 3.14071 D2 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00024 D3 -2.74240 0.00000 0.00000 -0.00104 -0.00104 -2.74344 D4 -2.37781 0.00000 0.00000 -0.00133 -0.00133 -2.37914 D5 0.00149 0.00000 0.00000 -0.00002 -0.00002 0.00147 D6 -3.13945 0.00000 0.00000 -0.00002 -0.00002 -3.13947 D7 0.40158 0.00000 0.00000 -0.00106 -0.00106 0.40052 D8 0.76616 0.00000 0.00000 -0.00135 -0.00135 0.76481 D9 -0.61930 0.00000 0.00000 -0.00022 -0.00022 -0.61952 D10 2.52295 0.00000 0.00000 -0.00022 -0.00022 2.52273 D11 -0.21921 0.00000 0.00000 -0.00127 -0.00127 -0.22047 D12 0.14538 0.00000 0.00000 -0.00155 -0.00155 0.14382 D13 -0.81275 0.00000 0.00000 -0.00035 -0.00035 -0.81310 D14 2.32949 0.00000 0.00000 -0.00035 -0.00035 2.32914 D15 -0.41266 0.00000 0.00000 -0.00139 -0.00139 -0.41405 D16 -0.04808 0.00000 0.00000 -0.00168 -0.00168 -0.04976 D17 -3.03752 0.00000 0.00000 0.00247 0.00247 -3.03506 D18 -0.51645 0.00000 0.00000 0.00169 0.00169 -0.51476 D19 -1.55703 0.00000 0.00000 0.00242 0.00242 -1.55461 D20 0.96404 0.00000 0.00000 0.00164 0.00164 0.96569 D21 0.94820 0.00000 0.00000 0.00193 0.00193 0.95014 D22 -2.81391 0.00000 0.00000 0.00115 0.00116 -2.81275 D23 -2.69188 0.00000 0.00000 0.00155 0.00155 -2.69032 D24 -0.53000 0.00000 0.00000 0.00147 0.00147 -0.52854 D25 -1.18218 0.00000 0.00000 0.00435 0.00435 -1.17783 D26 0.97969 0.00000 0.00000 0.00426 0.00426 0.98395 D27 0.79459 0.00000 0.00000 0.00082 0.00082 0.79541 D28 2.95646 0.00000 0.00000 0.00074 0.00074 2.95720 D29 1.08578 0.00000 0.00000 -0.00114 -0.00114 1.08464 D30 -1.45505 0.00000 0.00000 -0.00051 -0.00051 -1.45556 D31 1.69752 0.00000 0.00000 -0.00051 -0.00051 1.69701 D32 -1.78198 0.00000 0.00000 0.00020 0.00020 -1.78178 D33 1.37544 0.00000 0.00000 0.00020 0.00019 1.37564 D34 3.12995 0.00000 0.00000 0.00000 0.00000 3.12996 D35 0.00419 0.00000 0.00000 0.00000 0.00000 0.00419 D36 0.00042 0.00000 0.00000 0.00001 0.00001 0.00042 D37 -3.12534 0.00000 0.00000 0.00000 0.00000 -3.12534 D38 2.35484 0.00000 0.00000 0.00006 0.00006 2.35490 D39 -0.79963 0.00000 0.00000 0.00006 0.00006 -0.79958 D40 -0.77193 0.00000 0.00000 0.00005 0.00005 -0.77188 D41 2.35678 0.00000 0.00000 0.00005 0.00005 2.35683 D42 -0.69854 0.00000 0.00000 -0.00094 -0.00094 -0.69948 D43 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D44 -3.13000 0.00000 0.00000 0.00000 0.00000 -3.13000 D45 2.42928 0.00000 0.00000 -0.00094 -0.00094 2.42834 D46 3.13108 0.00000 0.00000 0.00000 0.00000 3.13107 D47 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.004070 0.001800 NO RMS Displacement 0.001059 0.001200 YES Predicted change in Energy=-1.629000D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0814 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0821 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3273 -DE/DX = 0.0 ! ! R4 R(1,14) 3.7671 -DE/DX = 0.0 ! ! R5 R(1,15) 2.9605 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0839 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0813 -DE/DX = 0.0 ! ! R8 R(4,7) 3.711 -DE/DX = 0.0 ! ! R9 R(4,8) 3.6909 -DE/DX = 0.0 ! ! R10 R(6,8) 4.0107 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3335 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0939 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4709 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0938 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3332 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0825 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0711 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.5568 -DE/DX = 0.0 ! ! A3 A(2,1,14) 139.7295 -DE/DX = 0.0 ! ! A4 A(2,1,15) 134.6595 -DE/DX = 0.0 ! ! A5 A(3,1,4) 123.372 -DE/DX = 0.0 ! ! A6 A(3,1,14) 54.8271 -DE/DX = 0.0 ! ! A7 A(3,1,15) 66.3761 -DE/DX = 0.0 ! ! A8 A(4,1,14) 80.2248 -DE/DX = 0.0 ! ! A9 A(4,1,15) 74.1101 -DE/DX = 0.0 ! ! A10 A(1,4,5) 123.3838 -DE/DX = 0.0 ! ! A11 A(1,4,6) 123.5405 -DE/DX = 0.0 ! ! A12 A(1,4,7) 126.7885 -DE/DX = 0.0 ! ! A13 A(1,4,8) 126.0046 -DE/DX = 0.0 ! ! A14 A(5,4,6) 113.0756 -DE/DX = 0.0 ! ! A15 A(5,4,7) 19.0167 -DE/DX = 0.0 ! ! A16 A(5,4,8) 35.8158 -DE/DX = 0.0 ! ! A17 A(6,4,7) 106.5033 -DE/DX = 0.0 ! ! A18 A(4,7,9) 100.185 -DE/DX = 0.0 ! ! A19 A(4,7,10) 89.868 -DE/DX = 0.0 ! ! A20 A(8,7,9) 113.2852 -DE/DX = 0.0 ! ! A21 A(8,7,10) 123.4215 -DE/DX = 0.0 ! ! A22 A(9,7,10) 123.2902 -DE/DX = 0.0 ! ! A23 A(6,8,7) 89.7687 -DE/DX = 0.0 ! ! A24 A(7,10,11) 121.5033 -DE/DX = 0.0 ! ! A25 A(7,10,12) 124.1278 -DE/DX = 0.0 ! ! A26 A(11,10,12) 114.3634 -DE/DX = 0.0 ! ! A27 A(10,12,13) 114.3174 -DE/DX = 0.0 ! ! A28 A(10,12,14) 124.1593 -DE/DX = 0.0 ! ! A29 A(13,12,14) 121.5191 -DE/DX = 0.0 ! ! A30 A(1,14,12) 114.6527 -DE/DX = 0.0 ! ! A31 A(1,14,16) 110.3417 -DE/DX = 0.0 ! ! A32 A(12,14,15) 123.5046 -DE/DX = 0.0 ! ! A33 A(12,14,16) 123.2513 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.2426 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9488 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0139 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -157.1277 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) -136.2387 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.0854 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -179.8773 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 23.0089 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) 43.898 -DE/DX = 0.0 ! ! D9 D(14,1,4,5) -35.483 -DE/DX = 0.0 ! ! D10 D(14,1,4,6) 144.5543 -DE/DX = 0.0 ! ! D11 D(14,1,4,7) -12.5595 -DE/DX = 0.0 ! ! D12 D(14,1,4,8) 8.3295 -DE/DX = 0.0 ! ! D13 D(15,1,4,5) -46.5672 -DE/DX = 0.0 ! ! D14 D(15,1,4,6) 133.4701 -DE/DX = 0.0 ! ! D15 D(15,1,4,7) -23.6437 -DE/DX = 0.0 ! ! D16 D(15,1,4,8) -2.7547 -DE/DX = 0.0 ! ! D17 D(2,1,14,12) -174.0372 -DE/DX = 0.0 ! ! D18 D(2,1,14,16) -29.5902 -DE/DX = 0.0 ! ! D19 D(3,1,14,12) -89.2113 -DE/DX = 0.0 ! ! D20 D(3,1,14,16) 55.2356 -DE/DX = 0.0 ! ! D21 D(4,1,14,12) 54.3281 -DE/DX = 0.0 ! ! D22 D(4,1,14,16) -161.225 -DE/DX = 0.0 ! ! D23 D(1,4,7,9) -154.2331 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) -30.367 -DE/DX = 0.0 ! ! D25 D(5,4,7,9) -67.734 -DE/DX = 0.0 ! ! D26 D(5,4,7,10) 56.1322 -DE/DX = 0.0 ! ! D27 D(6,4,7,9) 45.5265 -DE/DX = 0.0 ! ! D28 D(6,4,7,10) 169.3927 -DE/DX = 0.0 ! ! D29 D(7,6,8,4) 62.2104 -DE/DX = 0.0 ! ! D30 D(9,7,8,6) -83.368 -DE/DX = 0.0 ! ! D31 D(10,7,8,6) 97.2608 -DE/DX = 0.0 ! ! D32 D(4,7,10,11) -102.1 -DE/DX = 0.0 ! ! D33 D(4,7,10,12) 78.8072 -DE/DX = 0.0 ! ! D34 D(8,7,10,11) 179.333 -DE/DX = 0.0 ! ! D35 D(8,7,10,12) 0.2402 -DE/DX = 0.0 ! ! D36 D(9,7,10,11) 0.024 -DE/DX = 0.0 ! ! D37 D(9,7,10,12) -179.0689 -DE/DX = 0.0 ! ! D38 D(7,10,12,13) 134.9223 -DE/DX = 0.0 ! ! D39 D(7,10,12,14) -45.8157 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) -44.2286 -DE/DX = 0.0 ! ! D41 D(11,10,12,14) 135.0334 -DE/DX = 0.0 ! ! D42 D(10,12,14,1) -40.0234 -DE/DX = 0.0 ! ! D43 D(10,12,14,15) 0.1863 -DE/DX = 0.0 ! ! D44 D(10,12,14,16) -179.3359 -DE/DX = 0.0 ! ! D45 D(13,12,14,1) 139.1877 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) 179.3974 -DE/DX = 0.0 ! ! D47 D(13,12,14,16) -0.1248 -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,-2.6774937359,0.6968497262,-0.5018855804|H,-3.6 771124601,1.0791659366,-0.3469004028|H,-2.0270061875,1.4014399454,-1.0 033343185|C,-2.2871374712,-0.5128111756,-0.1195647435|H,-1.2845549619, -0.8935099088,-0.2770714651|H,-2.9352877778,-1.2196826664,0.3799158065 |C,1.1918703848,-1.6170536027,0.5500553|H,0.8983764971,-1.3371600626,1 .5525426998|H,1.0967665098,-2.6755084317,0.3571486842|C,1.6393339665,- 0.7455236001,-0.3545608009|H,1.9380412754,-1.0650175963,-1.3572011136| C,1.7947468876,0.6958184464,-0.105533638|H,2.7383382764,1.1159004536,- 0.4653934379|C,0.8761518231,1.4557124464,0.4913216471|H,-0.0715979942, 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TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 16:59:24 2018.