Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6916. 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 26-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\op timisation gauche.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 4.92379 2.4127 0.61124 H 4.21755 1.60893 0.6026 H 5.36208 2.72742 1.53523 C 5.26508 3.03347 -0.54407 H 5.97132 3.83724 -0.53542 C 4.63427 2.58052 -1.87392 H 5.01721 3.18039 -2.67292 H 4.87579 1.5534 -2.05167 C 3.10469 2.74246 -1.79798 H 2.69946 2.77086 -2.78787 H 2.86729 3.6533 -1.28914 C 2.50002 1.55262 -1.02971 H 1.53872 1.17262 -1.30609 C 3.18127 0.9852 -0.00477 H 3.27002 1.49596 0.93126 H 3.63196 0.02312 -0.13199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 179.8889 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -60.1111 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 59.8889 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -0.1111 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 119.8889 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -120.1111 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 159.9659 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 39.9659 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -80.034 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 39.966 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -80.034 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 159.966 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -80.0341 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 159.9659 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 39.966 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -145.81 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 34.19 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -25.81 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 154.19 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 94.19 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -85.81 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 72.99 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -107.01 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -107.01 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 72.99 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.923794 2.412701 0.611242 2 1 0 4.217550 1.608932 0.602598 3 1 0 5.362083 2.727418 1.535231 4 6 0 5.265077 3.033473 -0.544066 5 1 0 5.971322 3.837241 -0.535423 6 6 0 4.634269 2.580515 -1.873919 7 1 0 5.017215 3.180393 -2.672918 8 1 0 4.875792 1.553397 -2.051669 9 6 0 3.104692 2.742464 -1.797985 10 1 0 2.699459 2.770860 -2.787874 11 1 0 2.867293 3.653298 -1.289141 12 6 0 2.500023 1.552622 -1.029706 13 1 0 1.538716 1.172622 -1.306089 14 6 0 3.181272 0.985196 -0.004769 15 1 0 3.270015 1.495961 0.931256 16 1 0 3.631958 0.023116 -0.131992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.373986 3.719941 4.246485 2.148263 2.431184 8 H 2.798536 2.735234 3.805346 2.148263 2.952140 9 C 3.036816 2.878567 4.025714 2.514809 3.318158 10 H 4.077981 3.892297 5.077469 3.418484 4.112881 11 H 3.062635 3.095368 3.880504 2.586250 3.199519 12 C 3.050756 2.370123 4.018760 3.174002 4.184939 13 H 4.083223 3.318073 5.010851 4.234290 5.228969 14 C 2.335299 1.353445 3.187926 2.971283 4.024939 15 H 1.917761 1.009257 2.501603 2.919039 3.863909 16 H 2.816266 1.843191 3.617487 3.449512 4.492542 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.356464 2.600123 1.070000 0.000000 11 H 2.148263 2.600124 3.004181 1.070000 1.747303 12 C 2.514809 3.418485 2.586250 1.540000 2.148263 13 H 3.447759 4.242561 3.440488 2.271265 2.469287 14 C 2.854814 3.912620 2.717361 2.511867 3.341618 15 H 3.302492 4.345122 3.388165 3.004972 3.972761 16 H 3.252573 4.282948 2.752099 3.232398 3.933619 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.814100 1.070000 0.000000 14 C 2.977744 1.355200 2.103938 0.000000 15 H 3.121930 2.107479 2.847395 1.070000 0.000000 16 H 3.886120 2.103938 2.661114 1.070000 1.852234 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 1.327284 1.060648 -0.203334 2 1 0 0.378907 1.479621 0.061132 3 1 0 2.099815 1.691880 -0.590170 4 6 0 1.553359 -0.266739 -0.050027 5 1 0 2.501737 -0.685712 -0.314492 6 6 0 0.441493 -1.175241 0.506728 7 1 0 0.796027 -2.183601 0.555876 8 1 0 0.168562 -0.844945 1.487194 9 6 0 -0.787820 -1.107839 -0.418391 10 1 0 -1.406728 -1.964700 -0.252131 11 1 0 -0.465958 -1.092913 -1.438725 12 6 0 -1.589611 0.171321 -0.114282 13 1 0 -2.656347 0.164347 -0.197496 14 6 0 -0.948757 1.305784 0.258367 15 1 0 -0.391986 1.870659 -0.459841 16 1 0 -0.999716 1.637765 1.274286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9269167 3.6947301 2.3841692 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2692183179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724590. 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(RHF) = -231.410200742 A.U. after 16 cycles NFock= 16 Conv=0.21D-08 -V/T= 1.9983 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17656 -11.16888 -11.16586 -11.16444 -11.15956 Alpha occ. eigenvalues -- -11.11578 -1.11772 -1.02512 -1.00522 -0.86130 Alpha occ. eigenvalues -- -0.83698 -0.71405 -0.66204 -0.65004 -0.61850 Alpha occ. eigenvalues -- -0.58940 -0.55192 -0.52124 -0.49925 -0.47960 Alpha occ. eigenvalues -- -0.44583 -0.33833 -0.24092 Alpha virt. eigenvalues -- 0.08148 0.18402 0.28088 0.28621 0.32607 Alpha virt. eigenvalues -- 0.33782 0.35142 0.36321 0.38263 0.38896 Alpha virt. eigenvalues -- 0.39905 0.43494 0.46075 0.48452 0.51069 Alpha virt. eigenvalues -- 0.60751 0.67447 0.88795 0.94957 0.96015 Alpha virt. eigenvalues -- 0.97789 1.01108 1.01681 1.03406 1.06260 Alpha virt. eigenvalues -- 1.06515 1.09607 1.10744 1.14867 1.18797 Alpha virt. eigenvalues -- 1.20612 1.23667 1.24843 1.32990 1.34717 Alpha virt. eigenvalues -- 1.36541 1.38694 1.39303 1.40382 1.42577 Alpha virt. eigenvalues -- 1.44035 1.46682 1.50280 1.63627 1.68797 Alpha virt. eigenvalues -- 1.81324 1.91819 2.02997 2.24198 2.42579 Alpha virt. eigenvalues -- 2.52513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.578626 0.478563 0.386602 0.531366 -0.042613 -0.093994 2 H 0.478563 0.647172 -0.028329 -0.079735 0.002866 -0.004704 3 H 0.386602 -0.028329 0.480185 -0.041262 -0.003114 0.002826 4 C 0.531366 -0.079735 -0.041262 5.297180 0.406138 0.276317 5 H -0.042613 0.002866 -0.003114 0.406138 0.455573 -0.034090 6 C -0.093994 -0.004704 0.002826 0.276317 -0.034090 5.466557 7 H 0.003122 0.000029 -0.000032 -0.041789 -0.002598 0.389200 8 H -0.001907 -0.000434 0.000014 -0.044707 0.001221 0.387703 9 C 0.004283 0.001263 -0.000097 -0.097489 0.001661 0.270081 10 H 0.000110 -0.000024 0.000000 0.004469 -0.000027 -0.044794 11 H -0.000019 -0.000378 0.000066 -0.003102 -0.000073 -0.043997 12 C 0.015082 -0.005156 -0.000147 0.003062 -0.000032 -0.090498 13 H -0.000529 -0.000003 0.000003 -0.000057 -0.000001 0.001076 14 C -0.289084 -0.146538 0.004102 0.014833 -0.000590 -0.019925 15 H -0.146743 -0.096245 0.006020 0.007660 -0.000220 0.001317 16 H 0.016487 -0.001893 -0.000265 -0.000164 0.000018 0.000489 7 8 9 10 11 12 1 C 0.003122 -0.001907 0.004283 0.000110 -0.000019 0.015082 2 H 0.000029 -0.000434 0.001263 -0.000024 -0.000378 -0.005156 3 H -0.000032 0.000014 -0.000097 0.000000 0.000066 -0.000147 4 C -0.041789 -0.044707 -0.097489 0.004469 -0.003102 0.003062 5 H -0.002598 0.001221 0.001661 -0.000027 -0.000073 -0.000032 6 C 0.389200 0.387703 0.270081 -0.044794 -0.043997 -0.090498 7 H 0.493694 -0.021155 -0.040317 -0.003088 0.000831 0.004239 8 H -0.021155 0.486694 -0.049059 0.000749 0.003536 -0.002164 9 C -0.040317 -0.049059 5.539678 0.385370 0.361268 0.232991 10 H -0.003088 0.000749 0.385370 0.488636 -0.018642 -0.038405 11 H 0.000831 0.003536 0.361268 -0.018642 0.503317 -0.050907 12 C 0.004239 -0.002164 0.232991 -0.038405 -0.050907 5.503230 13 H 0.000001 0.000283 -0.044889 -0.002684 0.003044 0.391229 14 C 0.000633 0.005691 -0.126271 0.003069 0.009132 0.432471 15 H -0.000007 0.000259 -0.002249 0.000000 0.000829 -0.071192 16 H -0.000027 -0.000519 0.007632 -0.000051 -0.000227 -0.054915 13 14 15 16 1 C -0.000529 -0.289084 -0.146743 0.016487 2 H -0.000003 -0.146538 -0.096245 -0.001893 3 H 0.000003 0.004102 0.006020 -0.000265 4 C -0.000057 0.014833 0.007660 -0.000164 5 H -0.000001 -0.000590 -0.000220 0.000018 6 C 0.001076 -0.019925 0.001317 0.000489 7 H 0.000001 0.000633 -0.000007 -0.000027 8 H 0.000283 0.005691 0.000259 -0.000519 9 C -0.044889 -0.126271 -0.002249 0.007632 10 H -0.002684 0.003069 0.000000 -0.000051 11 H 0.003044 0.009132 0.000829 -0.000227 12 C 0.391229 0.432471 -0.071192 -0.054915 13 H 0.458965 -0.050207 0.003132 -0.004636 14 C -0.050207 5.819462 0.498168 0.324888 15 H 0.003132 0.498168 0.542013 -0.031285 16 H -0.004636 0.324888 -0.031285 0.504620 Mulliken charges: 1 1 C -0.439352 2 H 0.233547 3 H 0.193428 4 C -0.232719 5 H 0.215881 6 C -0.463562 7 H 0.217264 8 H 0.233794 9 C -0.443856 10 H 0.225311 11 H 0.235323 12 C -0.268886 13 H 0.245273 14 C -0.479835 15 H 0.288543 16 H 0.239847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012377 4 C -0.016838 6 C -0.012504 9 C 0.016778 12 C -0.023614 14 C 0.048556 Electronic spatial extent (au): = 581.0122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5288 Y= -0.2052 Z= -0.0310 Tot= 0.5681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9507 YY= -37.3544 ZZ= -40.3939 XY= 0.0477 XZ= -0.7032 YZ= -0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7177 YY= 1.8786 ZZ= -1.1609 XY= 0.0477 XZ= -0.7032 YZ= -0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5257 YYY= -1.3459 ZZZ= 2.1156 XYY= 2.7776 XXY= -5.1768 XXZ= -3.8269 XZZ= -1.5210 YZZ= 0.5340 YYZ= -0.6862 XYZ= -1.8462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.0187 YYYY= -304.1726 ZZZZ= -86.0621 XXXY= -0.1215 XXXZ= -3.0841 YYYX= 7.7777 YYYZ= -4.4839 ZZZX= -1.1916 ZZZY= 2.4900 XXYY= -121.8543 XXZZ= -87.8963 YYZZ= -66.9747 XXYZ= -1.2179 YYXZ= -2.5761 ZZXY= -1.0820 N-N= 2.322692183179D+02 E-N=-1.002952767356D+03 KE= 2.318110053586D+02 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 0.093515690 0.063360998 -0.035107024 2 1 0.107640676 0.048530372 0.001875002 3 1 0.003361162 0.004192458 0.006799761 4 6 -0.015285310 -0.031052820 0.035554651 5 1 -0.000319341 0.004932472 -0.004444274 6 6 0.002498175 0.015352325 0.018540868 7 1 0.003560201 0.004657248 -0.007972732 8 1 0.002546180 -0.007304242 -0.005955350 9 6 -0.019456249 0.010150235 0.029457154 10 1 -0.009133720 -0.002820759 -0.006587471 11 1 0.001202188 0.018553949 -0.004280261 12 6 0.006842936 0.020586738 -0.006690788 13 1 0.016243821 -0.030911707 -0.039380765 14 6 -0.104508920 -0.051732983 0.007478275 15 1 -0.054970923 -0.034865835 -0.013298249 16 1 -0.033736566 -0.031628449 0.024011205 ------------------------------------------------------------------- Cartesian Forces: Max 0.107640676 RMS 0.034525113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.618578472 RMS 0.157250977 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.20195634D+00 EMin= 2.36824085D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.29416256 RMS(Int)= 0.01299027 Iteration 2 RMS(Cart)= 0.04015652 RMS(Int)= 0.00084591 Iteration 3 RMS(Cart)= 0.00070333 RMS(Int)= 0.00081315 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00081315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.10752 0.00000 -0.02410 -0.02410 1.99790 R2 2.02201 0.00848 0.00000 0.00190 0.00190 2.02391 R3 2.56096 -0.12721 0.00000 -0.02578 -0.02578 2.53517 R4 2.02201 0.00346 0.00000 0.00078 0.00078 2.02278 R5 2.91018 0.10788 0.00000 0.02560 0.02560 2.93578 R6 2.02201 0.00984 0.00000 0.00221 0.00221 2.02421 R7 2.02201 0.00858 0.00000 0.00192 0.00192 2.02393 R8 2.91018 0.18493 0.00000 0.04389 0.04389 2.95407 R9 2.02201 0.00948 0.00000 0.00213 0.00213 2.02413 R10 2.02201 0.01349 0.00000 0.00302 0.00302 2.02503 R11 2.91018 0.15221 0.00000 0.03612 0.03612 2.94630 R12 2.02201 0.00656 0.00000 0.00147 0.00147 2.02348 R13 2.56096 -0.03387 0.00000 -0.00686 -0.00686 2.55409 R14 2.02201 -0.03284 0.00000 -0.00736 -0.00736 2.01465 R15 2.02201 0.01137 0.00000 0.00255 0.00255 2.02456 A1 2.09241 -0.00405 0.00000 -0.00105 -0.00107 2.09134 A2 2.09836 0.01090 0.00000 0.00282 0.00280 2.10116 A3 2.09241 -0.00684 0.00000 -0.00177 -0.00179 2.09062 A4 2.09836 -0.15865 0.00000 -0.03932 -0.03934 2.05902 A5 2.09241 0.32720 0.00000 0.08121 0.08120 2.17361 A6 2.09241 -0.16854 0.00000 -0.04189 -0.04190 2.05051 A7 1.91063 -0.23122 0.00000 -0.05973 -0.05817 1.85246 A8 1.91063 -0.07240 0.00000 -0.01498 -0.01673 1.89390 A9 1.91063 0.51290 0.00000 0.12791 0.12814 2.03877 A10 1.91063 0.06640 0.00000 0.01453 0.01308 1.92371 A11 1.91063 -0.19065 0.00000 -0.04898 -0.04731 1.86332 A12 1.91063 -0.08503 0.00000 -0.01875 -0.02049 1.89014 A13 1.91063 -0.20192 0.00000 -0.05135 -0.04929 1.86134 A14 1.91063 -0.13073 0.00000 -0.03039 -0.03242 1.87821 A15 1.91063 0.61858 0.00000 0.15427 0.15476 2.06540 A16 1.91063 0.07946 0.00000 0.01736 0.01513 1.92577 A17 1.91063 -0.27043 0.00000 -0.06947 -0.06777 1.84286 A18 1.91063 -0.09497 0.00000 -0.02043 -0.02218 1.88845 A19 2.09241 -0.23051 0.00000 -0.05728 -0.05728 2.03513 A20 2.09836 0.44840 0.00000 0.11130 0.11130 2.20965 A21 2.09241 -0.21790 0.00000 -0.05401 -0.05401 2.03840 A22 2.09836 -0.01706 0.00000 -0.00442 -0.00453 2.09383 A23 2.09241 0.01876 0.00000 0.00486 0.00476 2.09717 A24 2.09241 -0.00170 0.00000 -0.00044 -0.00055 2.09187 D1 3.14159 0.05925 0.00000 0.01708 0.01708 -3.12451 D2 0.00000 0.02509 0.00000 0.00715 0.00714 0.00714 D3 0.00000 0.01807 0.00000 0.00525 0.00525 0.00525 D4 -3.14159 -0.01610 0.00000 -0.00468 -0.00469 3.13691 D5 3.13965 0.07613 0.00000 0.02125 0.02039 -3.12314 D6 -1.04914 -0.02848 0.00000 -0.00670 -0.00672 -1.05586 D7 1.04526 0.13713 0.00000 0.03949 0.04035 1.08561 D8 -0.00194 0.04208 0.00000 0.01135 0.01050 0.00856 D9 2.09246 -0.06253 0.00000 -0.01660 -0.01662 2.07584 D10 -2.09633 0.10309 0.00000 0.02959 0.03046 -2.06588 D11 2.79193 -0.15793 0.00000 -0.04469 -0.04461 2.74732 D12 0.69754 -0.05155 0.00000 -0.01589 -0.01659 0.68095 D13 -1.39686 -0.23398 0.00000 -0.06674 -0.06764 -1.46450 D14 0.69754 -0.07208 0.00000 -0.01987 -0.01879 0.67875 D15 -1.39686 0.03430 0.00000 0.00893 0.00923 -1.38763 D16 2.79193 -0.14813 0.00000 -0.04192 -0.04182 2.75011 D17 -1.39686 0.01542 0.00000 0.00381 0.00441 -1.39245 D18 2.79193 0.12180 0.00000 0.03260 0.03243 2.82436 D19 0.69754 -0.06063 0.00000 -0.01824 -0.01862 0.67892 D20 -2.54486 0.09766 0.00000 0.02817 0.02937 -2.51549 D21 0.59673 0.09876 0.00000 0.02850 0.02969 0.62642 D22 -0.45047 0.06356 0.00000 0.01722 0.01599 -0.43448 D23 2.69112 0.06466 0.00000 0.01754 0.01631 2.70744 D24 1.64393 -0.06288 0.00000 -0.01657 -0.01654 1.62738 D25 -1.49767 -0.06177 0.00000 -0.01625 -0.01622 -1.51389 D26 1.27392 0.04946 0.00000 0.01421 0.01420 1.28812 D27 -1.86768 -0.04423 0.00000 -0.01271 -0.01271 -1.88038 D28 -1.86768 0.05057 0.00000 0.01453 0.01453 -1.85315 D29 1.27392 -0.04313 0.00000 -0.01239 -0.01238 1.26153 Item Value Threshold Converged? Maximum Force 0.618578 0.000450 NO RMS Force 0.157251 0.000300 NO Maximum Displacement 1.061381 0.001800 NO RMS Displacement 0.325051 0.001200 NO Predicted change in Energy=-4.135547D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.311917 2.588001 0.672645 2 1 0 4.709096 1.731613 0.817460 3 1 0 5.859282 2.999553 1.496096 4 6 0 5.406075 3.154484 -0.539792 5 1 0 6.039805 4.010552 -0.646150 6 6 0 4.667563 2.646988 -1.808870 7 1 0 4.965045 3.297176 -2.606466 8 1 0 4.986560 1.644542 -2.009924 9 6 0 3.104930 2.666366 -1.770483 10 1 0 2.773156 2.683270 -2.788789 11 1 0 2.804056 3.562531 -1.265812 12 6 0 2.365904 1.463419 -1.108969 13 1 0 1.440399 1.164256 -1.556750 14 6 0 2.774996 0.761575 -0.028787 15 1 0 2.708357 1.193688 0.943539 16 1 0 3.143389 -0.237806 -0.144170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.057244 0.000000 3 H 1.071006 1.841507 0.000000 4 C 1.341555 2.086258 2.091468 0.000000 5 H 2.071881 3.017699 2.375695 1.070410 0.000000 6 C 2.564486 2.781590 3.530906 1.553549 2.257050 7 H 3.372805 3.773561 4.209424 2.118021 2.346668 8 H 2.862192 2.842299 3.858739 2.148768 2.926979 9 C 3.293296 3.185052 4.285790 2.654831 3.418252 10 H 4.293705 4.202207 5.290032 3.494609 4.125963 11 H 3.316126 3.364738 4.156860 2.732053 3.324872 12 C 3.621854 3.045259 4.620580 3.525097 4.494401 13 H 4.688913 4.079601 5.675800 4.552120 5.484991 14 C 3.203717 2.323327 4.104464 3.593009 4.647146 15 H 2.965808 2.075624 3.673526 3.650024 4.643316 16 H 3.654434 2.693470 4.532884 4.096815 5.166213 6 7 8 9 10 6 C 0.000000 7 H 1.071167 0.000000 8 H 1.071017 1.757135 0.000000 9 C 1.563224 2.134670 2.154527 0.000000 10 H 2.133151 2.283528 2.566075 1.071125 0.000000 11 H 2.146110 2.556881 2.999284 1.071601 1.758838 12 C 2.681106 3.515778 2.777114 1.559116 2.115582 13 H 3.560427 4.251397 3.607118 2.252261 2.366763 14 C 3.210185 4.227294 3.097668 2.602035 3.363113 15 H 3.677815 4.703173 3.757182 3.113192 4.019120 16 H 3.662836 4.677331 3.228243 3.328752 3.957748 11 12 13 14 15 11 H 0.000000 12 C 2.150081 0.000000 13 H 2.774153 1.070778 0.000000 14 C 3.062095 1.351567 2.068326 0.000000 15 H 3.240649 2.098289 2.803574 1.066104 0.000000 16 H 3.976907 2.104634 2.619415 1.071349 1.849740 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 1.628964 1.192353 -0.146776 2 1 0 0.725922 1.670172 0.125195 3 1 0 2.453985 1.775386 -0.502397 4 6 0 1.752331 -0.138940 -0.036272 5 1 0 2.688933 -0.580602 -0.307359 6 6 0 0.632118 -1.088224 0.471170 7 1 0 1.049168 -2.074778 0.457797 8 1 0 0.376645 -0.807871 1.472776 9 6 0 -0.682106 -1.142887 -0.373517 10 1 0 -1.152103 -2.078971 -0.149561 11 1 0 -0.404665 -1.103466 -1.407829 12 6 0 -1.770807 -0.056103 -0.119599 13 1 0 -2.790979 -0.372097 -0.196824 14 6 0 -1.556887 1.242652 0.187333 15 1 0 -1.216250 1.918235 -0.563755 16 1 0 -1.752333 1.600877 1.177922 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0126220 2.7082274 1.9146637 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8991182078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\optimisation gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998311 0.005735 0.012040 -0.056552 Ang= 6.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723673. 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(RHF) = -231.551706082 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0015 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 0.011293979 0.022055478 -0.035279342 2 1 -0.001301857 -0.005260967 0.005589519 3 1 -0.000236570 -0.001586755 0.003534145 4 6 -0.016845802 -0.021530844 0.022803107 5 1 0.000248593 0.003643168 -0.004786646 6 6 -0.001480309 0.000139273 0.027092195 7 1 0.001382895 0.000890737 -0.010161053 8 1 0.004812877 -0.007128787 -0.005774675 9 6 -0.019328812 0.013773717 0.037632428 10 1 -0.007473888 0.002203549 -0.006328481 11 1 -0.002210345 0.017846850 -0.004369918 12 6 0.015593148 0.009524550 -0.006952831 13 1 0.018084043 -0.027178208 -0.042094577 14 6 -0.005430809 0.003260786 0.000271489 15 1 0.047468626 0.013504160 0.006409576 16 1 -0.044575769 -0.024156708 0.012415063 ------------------------------------------------------------------- Cartesian Forces: Max 0.047468626 RMS 0.017719805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045654298 RMS 0.013306757 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.42D-01 DEPred=-4.14D-01 R= 3.42D-01 Trust test= 3.42D-01 RLast= 3.27D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00247 0.01217 0.01223 Eigenvalues --- 0.02668 0.02682 0.02682 0.02700 0.03558 Eigenvalues --- 0.04016 0.05307 0.05379 0.09756 0.09986 Eigenvalues --- 0.13135 0.13285 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.22000 0.22062 Eigenvalues --- 0.22196 0.28138 0.28518 0.28519 0.37039 Eigenvalues --- 0.37214 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53346 Eigenvalues --- 0.53904 3.90366 RFO step: Lambda=-1.46529457D-01 EMin= 2.36823519D-03 Quartic linear search produced a step of 0.58418. Iteration 1 RMS(Cart)= 0.23676937 RMS(Int)= 0.05056811 Iteration 2 RMS(Cart)= 0.05792771 RMS(Int)= 0.00796626 Iteration 3 RMS(Cart)= 0.00813844 RMS(Int)= 0.00154880 Iteration 4 RMS(Cart)= 0.00016462 RMS(Int)= 0.00154100 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00154100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99790 0.00577 -0.01408 0.03818 0.02410 2.02201 R2 2.02391 0.00199 0.00111 0.00440 0.00551 2.02942 R3 2.53517 -0.03074 -0.01506 -0.04282 -0.05788 2.47729 R4 2.02278 0.00354 0.00045 0.01007 0.01053 2.03331 R5 2.93578 -0.01078 0.01496 -0.05659 -0.04164 2.89415 R6 2.02421 0.00849 0.00129 0.02389 0.02518 2.04939 R7 2.02393 0.00919 0.00112 0.02625 0.02738 2.05131 R8 2.95407 -0.00209 0.02564 -0.03724 -0.01160 2.94247 R9 2.02413 0.00837 0.00124 0.02358 0.02482 2.04895 R10 2.02503 0.01349 0.00177 0.03836 0.04012 2.06515 R11 2.94630 -0.00814 0.02110 -0.05409 -0.03298 2.91332 R12 2.02348 0.00957 0.00086 0.02778 0.02864 2.05212 R13 2.55409 0.01833 -0.00401 0.04951 0.04550 2.59959 R14 2.01465 0.00835 -0.00430 0.03167 0.02737 2.04201 R15 2.02456 0.00587 0.00149 0.01563 0.01712 2.04168 A1 2.09134 -0.00568 -0.00063 -0.02902 -0.02973 2.06161 A2 2.10116 0.00461 0.00164 0.02301 0.02456 2.12572 A3 2.09062 0.00106 -0.00105 0.00583 0.00469 2.09531 A4 2.05902 -0.00380 -0.02298 0.00689 -0.01623 2.04279 A5 2.17361 0.01722 0.04743 0.03490 0.08220 2.25581 A6 2.05051 -0.01343 -0.02448 -0.04200 -0.06660 1.98391 A7 1.85246 -0.00243 -0.03398 -0.00924 -0.04058 1.81188 A8 1.89390 -0.00030 -0.00977 0.04680 0.03177 1.92567 A9 2.03877 0.00941 0.07486 -0.01289 0.05944 2.09821 A10 1.92371 -0.00156 0.00764 -0.04290 -0.03538 1.88833 A11 1.86332 -0.00662 -0.02764 -0.03536 -0.06061 1.80271 A12 1.89014 0.00093 -0.01197 0.04668 0.02958 1.91972 A13 1.86134 0.00297 -0.02879 0.01661 -0.01128 1.85006 A14 1.87821 -0.00241 -0.01894 0.02953 0.00505 1.88327 A15 2.06540 -0.00109 0.09041 -0.06928 0.01844 2.08384 A16 1.92577 -0.00428 0.00884 -0.06065 -0.05121 1.87456 A17 1.84286 -0.00685 -0.03959 -0.03654 -0.07400 1.76886 A18 1.88845 0.01098 -0.01296 0.11198 0.09607 1.98452 A19 2.03513 -0.02050 -0.03346 -0.07027 -0.10376 1.93137 A20 2.20965 0.01892 0.06502 0.02780 0.09279 2.30244 A21 2.03840 0.00158 -0.03155 0.04247 0.01089 2.04929 A22 2.09383 0.00816 -0.00264 0.04265 0.03939 2.13322 A23 2.09717 0.00295 0.00278 0.01375 0.01592 2.11309 A24 2.09187 -0.01116 -0.00032 -0.05755 -0.05849 2.03338 D1 -3.12451 0.00144 0.00998 0.03106 0.04125 -3.08326 D2 0.00714 0.00001 0.00417 0.00509 0.00905 0.01619 D3 0.00525 0.00075 0.00307 0.01359 0.01687 0.02213 D4 3.13691 -0.00068 -0.00274 -0.01238 -0.01533 3.12158 D5 -3.12314 0.00230 0.01191 0.04288 0.05412 -3.06902 D6 -1.05586 -0.00099 -0.00393 0.01154 0.00656 -1.04930 D7 1.08561 0.00680 0.02357 0.10263 0.12749 1.21310 D8 0.00856 0.00093 0.00613 0.01727 0.02303 0.03159 D9 2.07584 -0.00236 -0.00971 -0.01406 -0.02453 2.05131 D10 -2.06588 0.00542 0.01779 0.07702 0.09640 -1.96947 D11 2.74732 -0.00460 -0.02606 -0.08527 -0.11203 2.63529 D12 0.68095 0.00008 -0.00969 -0.03826 -0.04950 0.63145 D13 -1.46450 -0.01190 -0.03951 -0.16397 -0.20490 -1.66939 D14 0.67875 -0.00241 -0.01098 -0.03936 -0.04930 0.62944 D15 -1.38763 0.00226 0.00539 0.00765 0.01323 -1.37440 D16 2.75011 -0.00971 -0.02443 -0.11807 -0.14217 2.60795 D17 -1.39245 0.00252 0.00258 0.00579 0.00959 -1.38286 D18 2.82436 0.00720 0.01895 0.05280 0.07212 2.89648 D19 0.67892 -0.00478 -0.01088 -0.07291 -0.08328 0.59564 D20 -2.51549 0.00381 0.01716 0.07178 0.09081 -2.42469 D21 0.62642 0.00221 0.01735 0.05630 0.07585 0.70227 D22 -0.43448 0.00168 0.00934 0.02194 0.03147 -0.40301 D23 2.70744 0.00008 0.00953 0.00646 0.01651 2.72395 D24 1.62738 -0.00147 -0.00966 -0.01250 -0.02471 1.60267 D25 -1.51389 -0.00306 -0.00948 -0.02797 -0.03967 -1.55356 D26 1.28812 -0.04132 0.00830 -0.36137 -0.35286 0.93526 D27 -1.88038 -0.04406 -0.00742 -0.41177 -0.41894 -2.29932 D28 -1.85315 -0.04292 0.00849 -0.37685 -0.36862 -2.22177 D29 1.26153 -0.04565 -0.00723 -0.42725 -0.43469 0.82684 Item Value Threshold Converged? Maximum Force 0.045654 0.000450 NO RMS Force 0.013307 0.000300 NO Maximum Displacement 1.196177 0.001800 NO RMS Displacement 0.266203 0.001200 NO Predicted change in Energy=-8.651105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.551171 2.791010 0.718234 2 1 0 5.067374 1.894867 1.046511 3 1 0 6.162102 3.323662 1.422759 4 6 0 5.445788 3.220528 -0.515840 5 1 0 6.008298 4.099622 -0.777581 6 6 0 4.662413 2.620505 -1.687094 7 1 0 4.920950 3.258242 -2.525288 8 1 0 5.016109 1.617180 -1.902865 9 6 0 3.105554 2.646982 -1.684111 10 1 0 2.805158 2.677608 -2.725476 11 1 0 2.786400 3.585501 -1.224104 12 6 0 2.328751 1.414259 -1.180430 13 1 0 1.468664 1.218319 -1.813762 14 6 0 2.545952 0.559309 -0.124837 15 1 0 2.675448 0.914803 0.887351 16 1 0 2.510400 -0.512188 -0.258690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069999 0.000000 3 H 1.073923 1.838872 0.000000 4 C 1.310927 2.083630 2.069277 0.000000 5 H 2.039336 3.012241 2.338218 1.075980 0.000000 6 C 2.569935 2.857121 3.523448 1.531516 2.196909 7 H 3.337052 3.825961 4.139060 2.077200 2.223675 8 H 2.921357 2.962862 3.909623 2.163143 2.900556 9 C 3.431188 3.445390 4.410558 2.677781 3.370146 10 H 4.405971 4.467459 5.375343 3.485711 4.009554 11 H 3.471001 3.635488 4.297651 2.776182 3.293073 12 C 3.985518 3.562345 5.011685 3.663360 4.573022 13 H 5.054822 4.646460 6.077492 4.637991 5.475752 14 C 3.837004 3.084370 4.807623 3.955252 4.994771 15 H 3.437809 2.589819 4.271536 3.867828 4.901322 16 H 4.594756 3.746408 5.556613 4.755607 5.811483 6 7 8 9 10 6 C 0.000000 7 H 1.084490 0.000000 8 H 1.085504 1.757711 0.000000 9 C 1.557087 2.092100 2.181413 0.000000 10 H 2.128590 2.203131 2.586407 1.084259 0.000000 11 H 2.159861 2.521206 3.050672 1.092833 1.754633 12 C 2.675391 3.453753 2.790158 1.541662 2.051874 13 H 3.490302 4.072571 3.570910 2.176533 2.178754 14 C 3.341944 4.322849 3.222135 2.665121 3.364180 15 H 3.672223 4.709574 3.709087 3.130152 4.022043 16 H 4.060205 5.016409 3.676424 3.516587 4.043107 11 12 13 14 15 11 H 0.000000 12 C 2.219378 0.000000 13 H 2.772666 1.085934 0.000000 14 C 3.228628 1.375642 2.108865 0.000000 15 H 3.406344 2.155313 2.973964 1.080588 0.000000 16 H 4.218916 2.143314 2.549140 1.080410 1.837650 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 1.941202 1.145514 -0.151181 2 1 0 1.142917 1.816185 0.089323 3 1 0 2.868437 1.564698 -0.494445 4 6 0 1.823309 -0.151233 0.000728 5 1 0 2.691814 -0.749680 -0.212093 6 6 0 0.622473 -0.963857 0.493856 7 1 0 0.995668 -1.981475 0.529862 8 1 0 0.353701 -0.665549 1.502366 9 6 0 -0.657358 -1.082909 -0.384996 10 1 0 -1.104153 -2.038526 -0.134428 11 1 0 -0.343435 -1.132959 -1.430573 12 6 0 -1.837328 -0.122115 -0.137468 13 1 0 -2.783055 -0.651657 -0.204082 14 6 0 -1.882905 1.221560 0.153824 15 1 0 -1.384531 1.960759 -0.456814 16 1 0 -2.493727 1.596438 0.962309 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3738042 2.2460898 1.7082817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3270781633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\optimisation gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.012442 0.013906 -0.002976 Ang= 2.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722957. 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(RHF) = -231.613685820 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0026 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 -0.000567907 -0.005549633 0.000379966 2 1 -0.001840750 -0.000704569 0.003607072 3 1 -0.001015676 -0.002442473 0.002063484 4 6 -0.005949743 0.003818793 -0.005751590 5 1 -0.002163013 0.002064780 -0.000983440 6 6 0.004763627 -0.000300938 -0.000480907 7 1 0.002671161 -0.005637157 -0.004081718 8 1 -0.001438312 0.000935614 0.000539756 9 6 -0.016664444 0.014155083 0.022286273 10 1 0.001507841 0.005680320 0.000052056 11 1 -0.001042964 -0.003168049 -0.001969682 12 6 0.003710749 -0.023370293 0.029643719 13 1 0.022328279 -0.021722728 -0.016922897 14 6 -0.008275606 0.032979669 -0.026652390 15 1 0.036272213 -0.000605494 -0.007559454 16 1 -0.032295453 0.003867076 0.005829752 ------------------------------------------------------------------- Cartesian Forces: Max 0.036272213 RMS 0.013138386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044981241 RMS 0.011134554 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.20D-02 DEPred=-8.65D-03 R= 7.16D+00 TightC=F SS= 1.41D+00 RLast= 9.21D-01 DXNew= 5.0454D-01 2.7632D+00 Trust test= 7.16D+00 RLast= 9.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00240 0.01252 0.01275 Eigenvalues --- 0.02682 0.02686 0.02709 0.03130 0.03592 Eigenvalues --- 0.03746 0.05303 0.05342 0.10227 0.10339 Eigenvalues --- 0.13589 0.13771 0.15762 0.15995 0.16000 Eigenvalues --- 0.16000 0.16002 0.16524 0.21664 0.22003 Eigenvalues --- 0.22295 0.27270 0.28464 0.28523 0.36385 Eigenvalues --- 0.37115 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37412 0.52682 Eigenvalues --- 0.61777 0.94670 RFO step: Lambda=-7.01669948D-02 EMin= 2.36429292D-03 Quartic linear search produced a step of 0.95740. Iteration 1 RMS(Cart)= 0.12965297 RMS(Int)= 0.09750160 Iteration 2 RMS(Cart)= 0.05822333 RMS(Int)= 0.04957528 Iteration 3 RMS(Cart)= 0.05442432 RMS(Int)= 0.00738365 Iteration 4 RMS(Cart)= 0.00734234 RMS(Int)= 0.00165756 Iteration 5 RMS(Cart)= 0.00013355 RMS(Int)= 0.00165268 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00165268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00253 0.02308 -0.02323 -0.00015 2.02186 R2 2.02942 -0.00044 0.00528 -0.00620 -0.00092 2.02850 R3 2.47729 0.00827 -0.05541 0.07521 0.01980 2.49709 R4 2.03331 0.00080 0.01008 -0.00706 0.00302 2.03633 R5 2.89415 -0.00753 -0.03986 0.02060 -0.01926 2.87488 R6 2.04939 0.00048 0.02410 -0.02186 0.00224 2.05163 R7 2.05131 -0.00144 0.02621 -0.03098 -0.00477 2.04653 R8 2.94247 -0.00540 -0.01110 0.01211 0.00101 2.94348 R9 2.04895 -0.00031 0.02376 -0.02436 -0.00060 2.04835 R10 2.06515 -0.00325 0.03841 -0.04940 -0.01099 2.05416 R11 2.91332 -0.00899 -0.03158 0.01188 -0.01970 2.89362 R12 2.05212 -0.00390 0.02742 -0.04119 -0.01377 2.03835 R13 2.59959 -0.04498 0.04356 -0.16329 -0.11973 2.47985 R14 2.04201 -0.00293 0.02620 -0.03978 -0.01358 2.02844 R15 2.04168 -0.00349 0.01639 -0.02819 -0.01180 2.02988 A1 2.06161 -0.00393 -0.02847 -0.00194 -0.03051 2.03110 A2 2.12572 0.00117 0.02351 -0.01087 0.01254 2.13826 A3 2.09531 0.00282 0.00449 0.01303 0.01742 2.11273 A4 2.04279 0.00778 -0.01554 0.02900 0.01317 2.05596 A5 2.25581 -0.01240 0.07870 -0.07872 -0.00029 2.25553 A6 1.98391 0.00464 -0.06376 0.04953 -0.01448 1.96943 A7 1.81188 0.00881 -0.03885 0.02365 -0.01370 1.79818 A8 1.92567 0.00663 0.03041 0.02178 0.04756 1.97323 A9 2.09821 -0.02253 0.05691 -0.06707 -0.01362 2.08460 A10 1.88833 -0.00461 -0.03387 -0.01902 -0.05166 1.83667 A11 1.80271 0.00738 -0.05803 0.04122 -0.01569 1.78702 A12 1.91972 0.00558 0.02832 0.00450 0.02808 1.94780 A13 1.85006 0.00399 -0.01080 -0.03118 -0.04232 1.80775 A14 1.88327 0.00892 0.00484 0.03886 0.03749 1.92075 A15 2.08384 -0.02320 0.01766 -0.01062 0.00223 2.08607 A16 1.87456 -0.00437 -0.04903 -0.00601 -0.05220 1.82236 A17 1.76886 0.01075 -0.07085 0.05274 -0.01697 1.75190 A18 1.98452 0.00513 0.09198 -0.04383 0.04431 2.02883 A19 1.93137 0.01093 -0.09934 0.11095 0.01127 1.94264 A20 2.30244 -0.01671 0.08883 -0.08766 0.00083 2.30327 A21 2.04929 0.00575 0.01042 -0.02370 -0.01362 2.03567 A22 2.13322 0.00406 0.03771 -0.01364 0.02318 2.15639 A23 2.11309 -0.00337 0.01524 -0.03333 -0.01898 2.09411 A24 2.03338 -0.00045 -0.05600 0.04736 -0.00954 2.02384 D1 -3.08326 -0.00219 0.03949 -0.00412 0.03569 -3.04757 D2 0.01619 -0.00142 0.00866 -0.00863 -0.00028 0.01591 D3 0.02213 -0.00034 0.01616 0.00332 0.01979 0.04192 D4 3.12158 0.00042 -0.01468 -0.00119 -0.01618 3.10540 D5 -3.06902 0.00041 0.05181 0.05369 0.10544 -2.96358 D6 -1.04930 0.00273 0.00628 0.05402 0.05889 -0.99041 D7 1.21310 -0.00353 0.12206 0.01934 0.14219 1.35529 D8 0.03159 0.00124 0.02205 0.04902 0.07145 0.10304 D9 2.05131 0.00355 -0.02349 0.04935 0.02490 2.07621 D10 -1.96947 -0.00270 0.09230 0.01467 0.10820 -1.86127 D11 2.63529 0.00327 -0.10726 -0.03122 -0.13937 2.49592 D12 0.63145 0.00219 -0.04739 -0.02716 -0.07537 0.55608 D13 -1.66939 0.00703 -0.19617 0.00714 -0.18983 -1.85923 D14 0.62944 -0.00152 -0.04720 -0.05670 -0.10385 0.52560 D15 -1.37440 -0.00260 0.01266 -0.05264 -0.03985 -1.41425 D16 2.60795 0.00223 -0.13611 -0.01834 -0.15431 2.45363 D17 -1.38286 -0.00243 0.00918 -0.05799 -0.04814 -1.43100 D18 2.89648 -0.00351 0.06904 -0.05393 0.01585 2.91234 D19 0.59564 0.00132 -0.07973 -0.01963 -0.09861 0.49703 D20 -2.42469 -0.00154 0.08694 0.03355 0.12214 -2.30254 D21 0.70227 -0.00392 0.07262 -0.00182 0.07250 0.77477 D22 -0.40301 -0.00028 0.03013 0.02744 0.05884 -0.34417 D23 2.72395 -0.00267 0.01580 -0.00793 0.00919 2.73314 D24 1.60267 0.00298 -0.02366 0.03221 0.00556 1.60823 D25 -1.55356 0.00060 -0.03798 -0.00316 -0.04409 -1.59765 D26 0.93526 -0.03062 -0.33783 -0.20968 -0.54754 0.38772 D27 -2.29932 -0.02744 -0.40109 -0.20197 -0.60298 -2.90230 D28 -2.22177 -0.03311 -0.35291 -0.24612 -0.59911 -2.82088 D29 0.82684 -0.02993 -0.41617 -0.23842 -0.65456 0.17228 Item Value Threshold Converged? Maximum Force 0.044981 0.000450 NO RMS Force 0.011135 0.000300 NO Maximum Displacement 1.094774 0.001800 NO RMS Displacement 0.199667 0.001200 NO Predicted change in Energy=-4.754294D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.645410 2.896513 0.747288 2 1 0 5.275623 1.970547 1.135329 3 1 0 6.244087 3.487736 1.413850 4 6 0 5.434459 3.278765 -0.499903 5 1 0 5.915316 4.182371 -0.836723 6 6 0 4.662218 2.573641 -1.604832 7 1 0 4.911486 3.155139 -2.487110 8 1 0 5.029690 1.575523 -1.808706 9 6 0 3.105349 2.621972 -1.601628 10 1 0 2.850934 2.696509 -2.652648 11 1 0 2.762487 3.560250 -1.173041 12 6 0 2.312388 1.370716 -1.213983 13 1 0 1.526872 1.168625 -1.925042 14 6 0 2.461842 0.503776 -0.240247 15 1 0 2.991300 0.717853 0.668619 16 1 0 1.931070 -0.429729 -0.266448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069921 0.000000 3 H 1.073436 1.821362 0.000000 4 C 1.321402 2.100153 2.088449 0.000000 5 H 2.058002 3.031561 2.378169 1.077579 0.000000 6 C 2.569705 2.872015 3.528502 1.521323 2.179050 7 H 3.326690 3.828566 4.135691 2.058586 2.187843 8 H 2.942318 2.980582 3.939060 2.185827 2.919717 9 C 3.470546 3.553220 4.437829 2.658933 3.303913 10 H 4.405526 4.555755 5.354991 3.412907 3.859508 11 H 3.526961 3.764515 4.338064 2.769798 3.231172 12 C 4.157364 3.828815 5.181268 3.727987 4.585719 13 H 5.204739 4.905312 6.227247 4.664006 5.433742 14 C 4.103111 3.458466 5.093666 4.074854 5.080780 15 H 3.434683 2.646732 4.336847 3.727296 4.776904 16 H 5.088012 4.348832 6.063996 5.106972 6.121348 6 7 8 9 10 6 C 0.000000 7 H 1.085674 0.000000 8 H 1.082978 1.723192 0.000000 9 C 1.557622 2.080980 2.200233 0.000000 10 H 2.096130 2.117456 2.591490 1.083940 0.000000 11 H 2.183762 2.551292 3.079516 1.087017 1.715549 12 C 2.668612 3.400048 2.789152 1.531240 2.029167 13 H 3.450652 3.964565 3.528290 2.169886 2.148717 14 C 3.314829 4.251926 3.194143 2.598887 3.283162 15 H 3.377055 4.425619 3.320809 2.965248 3.868540 16 H 4.274421 5.163865 4.000130 3.531928 4.038993 11 12 13 14 15 11 H 0.000000 12 C 2.235694 0.000000 13 H 2.795018 1.078648 0.000000 14 C 3.209755 1.312282 2.038315 0.000000 15 H 3.394597 2.105075 3.012445 1.073402 0.000000 16 H 4.175296 2.069982 2.338599 1.074168 1.820819 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 2.099859 1.091634 -0.152103 2 1 0 1.397479 1.850227 0.123451 3 1 0 3.052271 1.431674 -0.512029 4 6 0 1.845996 -0.197208 -0.008781 5 1 0 2.639283 -0.892991 -0.227318 6 6 0 0.592308 -0.877998 0.519629 7 1 0 0.903074 -1.912507 0.628734 8 1 0 0.322863 -0.555061 1.517602 9 6 0 -0.658335 -1.000066 -0.400795 10 1 0 -1.065288 -1.972759 -0.149430 11 1 0 -0.349389 -1.095982 -1.438561 12 6 0 -1.878859 -0.113872 -0.136828 13 1 0 -2.789975 -0.691236 -0.137852 14 6 0 -1.992035 1.163333 0.142495 15 1 0 -1.239911 1.891453 -0.094874 16 1 0 -2.924005 1.552247 0.508574 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8948506 2.0785497 1.6506835 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5414722577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\optimisation gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.005060 0.005837 0.005465 Ang= 1.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722799. 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(RHF) = -231.661792194 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0019 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 -0.000737803 -0.001109256 -0.010240956 2 1 -0.003767569 -0.001676086 0.001710646 3 1 -0.000403491 0.000062263 0.000311329 4 6 0.002275998 -0.003373075 0.009146133 5 1 -0.003492893 0.002156626 0.003157994 6 6 0.004754690 0.008921809 -0.009052409 7 1 0.003122426 -0.003989584 -0.002840964 8 1 -0.002842933 -0.002512434 0.007276969 9 6 -0.007010769 -0.001442370 -0.007877108 10 1 0.000344419 0.006189865 -0.002160505 11 1 -0.001500608 -0.006105928 0.008064036 12 6 -0.000751211 0.005562981 -0.004089513 13 1 0.006224344 -0.005242321 -0.004452727 14 6 -0.005067704 0.004586059 0.012753895 15 1 0.013969955 -0.004706021 -0.006062321 16 1 -0.005116851 0.002677473 0.004355502 ------------------------------------------------------------------- Cartesian Forces: Max 0.013969955 RMS 0.005496405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018175868 RMS 0.006508174 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.81D-02 DEPred=-4.75D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.29D+00 DXNew= 8.4853D-01 3.8815D+00 Trust test= 1.01D+00 RLast= 1.29D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00245 0.01272 0.01276 Eigenvalues --- 0.02678 0.02689 0.02728 0.02846 0.03191 Eigenvalues --- 0.04105 0.05419 0.05477 0.10309 0.10346 Eigenvalues --- 0.13737 0.14059 0.15770 0.15984 0.15997 Eigenvalues --- 0.16001 0.16027 0.16441 0.21638 0.22012 Eigenvalues --- 0.22196 0.27289 0.28458 0.28540 0.36403 Eigenvalues --- 0.37106 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37415 0.52616 Eigenvalues --- 0.63699 0.92554 RFO step: Lambda=-1.37056147D-02 EMin= 2.36506320D-03 Quartic linear search produced a step of 0.22867. Iteration 1 RMS(Cart)= 0.08895158 RMS(Int)= 0.01370880 Iteration 2 RMS(Cart)= 0.01506243 RMS(Int)= 0.00110370 Iteration 3 RMS(Cart)= 0.00051512 RMS(Int)= 0.00096946 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00096946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02186 0.00337 -0.00003 -0.00840 -0.00843 2.01342 R2 2.02850 0.00000 -0.00021 0.00002 -0.00019 2.02831 R3 2.49709 -0.00775 0.00453 -0.01806 -0.01354 2.48355 R4 2.03633 -0.00074 0.00069 -0.00478 -0.00409 2.03224 R5 2.87488 -0.00197 -0.00440 0.02182 0.01741 2.89230 R6 2.05163 0.00089 0.00051 -0.00209 -0.00157 2.05005 R7 2.04653 -0.00002 -0.00109 -0.00416 -0.00526 2.04127 R8 2.94348 -0.00104 0.00023 0.02723 0.02746 2.97094 R9 2.04835 0.00244 -0.00014 0.00328 0.00314 2.05149 R10 2.05416 -0.00162 -0.00251 -0.01011 -0.01262 2.04154 R11 2.89362 -0.00651 -0.00450 0.00902 0.00451 2.89814 R12 2.03835 -0.00062 -0.00315 -0.00478 -0.00793 2.03042 R13 2.47985 0.00694 -0.02738 0.02311 -0.00427 2.47558 R14 2.02844 0.00082 -0.00310 -0.00504 -0.00815 2.02029 R15 2.02988 0.00010 -0.00270 0.00019 -0.00250 2.02738 A1 2.03110 0.00013 -0.00698 0.01213 0.00494 2.03604 A2 2.13826 -0.00063 0.00287 -0.00818 -0.00552 2.13273 A3 2.11273 0.00062 0.00398 -0.00215 0.00162 2.11435 A4 2.05596 0.00448 0.00301 -0.01003 -0.00725 2.04871 A5 2.25553 -0.01253 -0.00007 -0.01433 -0.01461 2.24092 A6 1.96943 0.00815 -0.00331 0.02706 0.02354 1.99297 A7 1.79818 0.00750 -0.00313 0.03416 0.03059 1.82876 A8 1.97323 0.00339 0.01088 -0.04076 -0.03150 1.94173 A9 2.08460 -0.01705 -0.00311 -0.00025 -0.00499 2.07961 A10 1.83667 -0.00168 -0.01181 0.02481 0.01401 1.85068 A11 1.78702 0.00763 -0.00359 0.04793 0.04408 1.83110 A12 1.94780 0.00322 0.00642 -0.03994 -0.03498 1.91282 A13 1.80775 0.00430 -0.00968 0.03376 0.02154 1.82928 A14 1.92075 0.00771 0.00857 -0.02583 -0.01992 1.90083 A15 2.08607 -0.01605 0.00051 0.02791 0.02540 2.11147 A16 1.82236 -0.00142 -0.01194 0.03147 0.02182 1.84418 A17 1.75190 0.01069 -0.00388 0.07089 0.06584 1.81773 A18 2.02883 -0.00179 0.01013 -0.10100 -0.09176 1.93707 A19 1.94264 0.00983 0.00258 0.02126 0.02373 1.96637 A20 2.30327 -0.01818 0.00019 -0.02143 -0.02135 2.28192 A21 2.03567 0.00832 -0.00311 0.00162 -0.00161 2.03406 A22 2.15639 -0.00077 0.00530 -0.01928 -0.01571 2.14068 A23 2.09411 0.00179 -0.00434 0.02141 0.01533 2.10944 A24 2.02384 -0.00016 -0.00218 0.01258 0.00867 2.03250 D1 -3.04757 -0.00354 0.00816 -0.05530 -0.04695 -3.09452 D2 0.01591 -0.00140 -0.00006 -0.00767 -0.00791 0.00799 D3 0.04192 -0.00068 0.00453 -0.01210 -0.00739 0.03453 D4 3.10540 0.00146 -0.00370 0.03553 0.03164 3.13704 D5 -2.96358 0.00037 0.02411 0.10296 0.12721 -2.83636 D6 -0.99041 0.00409 0.01347 0.13351 0.14638 -0.84403 D7 1.35529 -0.00617 0.03251 0.01918 0.05177 1.40706 D8 0.10304 0.00235 0.01634 0.14741 0.16415 0.26719 D9 2.07621 0.00607 0.00569 0.17797 0.18332 2.25953 D10 -1.86127 -0.00419 0.02474 0.06363 0.08870 -1.77257 D11 2.49592 0.00465 -0.03187 -0.02437 -0.05664 2.43928 D12 0.55608 0.00109 -0.01723 -0.06620 -0.08363 0.47244 D13 -1.85923 0.01337 -0.04341 0.10018 0.05696 -1.80227 D14 0.52560 -0.00192 -0.02375 -0.10053 -0.12485 0.40075 D15 -1.41425 -0.00548 -0.00911 -0.14236 -0.15184 -1.56609 D16 2.45363 0.00680 -0.03529 0.02401 -0.01125 2.44238 D17 -1.43100 -0.00522 -0.01101 -0.13785 -0.14868 -1.57968 D18 2.91234 -0.00878 0.00363 -0.17968 -0.17567 2.73666 D19 0.49703 0.00350 -0.02255 -0.01331 -0.03509 0.46195 D20 -2.30254 -0.00602 0.02793 -0.08320 -0.05507 -2.35761 D21 0.77477 -0.00598 0.01658 -0.05368 -0.03688 0.73789 D22 -0.34417 -0.00030 0.01345 0.01885 0.03401 -0.31016 D23 2.73314 -0.00025 0.00210 0.04838 0.05220 2.78534 D24 1.60823 0.00378 0.00127 0.05904 0.05838 1.66660 D25 -1.59765 0.00383 -0.01008 0.08857 0.07657 -1.52108 D26 0.38772 -0.01348 -0.12520 -0.14863 -0.27384 0.11387 D27 -2.90230 -0.00631 -0.13788 -0.02477 -0.16261 -3.06491 D28 -2.82088 -0.01345 -0.13700 -0.11735 -0.25438 -3.07527 D29 0.17228 -0.00628 -0.14968 0.00651 -0.14315 0.02913 Item Value Threshold Converged? Maximum Force 0.018176 0.000450 NO RMS Force 0.006508 0.000300 NO Maximum Displacement 0.377878 0.001800 NO RMS Displacement 0.095149 0.001200 NO Predicted change in Energy=-1.112980D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.638566 2.867532 0.734906 2 1 0 5.311772 1.910259 1.069622 3 1 0 6.174019 3.468865 1.444648 4 6 0 5.415333 3.295756 -0.487392 5 1 0 5.817998 4.255990 -0.756342 6 6 0 4.682503 2.581863 -1.625752 7 1 0 4.984712 3.110210 -2.523749 8 1 0 5.035249 1.567671 -1.743266 9 6 0 3.110732 2.600197 -1.655107 10 1 0 2.854331 2.740648 -2.700605 11 1 0 2.761404 3.487499 -1.147371 12 6 0 2.298906 1.369759 -1.232054 13 1 0 1.493783 1.152026 -1.909412 14 6 0 2.460077 0.542536 -0.229117 15 1 0 3.191264 0.698144 0.535151 16 1 0 1.829881 -0.318745 -0.119384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065457 0.000000 3 H 1.073334 1.820265 0.000000 4 C 1.314238 2.086772 2.082871 0.000000 5 H 2.045442 3.015436 2.364461 1.075417 0.000000 6 C 2.562883 2.848170 3.526861 1.530538 2.201800 7 H 3.332455 3.802521 4.158277 2.089644 2.265151 8 H 2.862685 2.847133 3.882542 2.169784 2.968800 9 C 3.489065 3.569978 4.443737 2.675546 3.298290 10 H 4.423890 4.576371 5.360387 3.430042 3.854834 11 H 3.493621 3.729225 4.285423 2.741474 3.175886 12 C 4.155188 3.829780 5.156305 3.738463 4.576094 13 H 5.207169 4.901694 6.206615 4.690019 5.446375 14 C 4.054349 3.419000 5.015801 4.047280 5.034217 15 H 3.276497 2.500287 4.171439 3.569267 4.607163 16 H 5.038676 4.301833 5.971911 5.104461 6.102376 6 7 8 9 10 6 C 0.000000 7 H 1.084841 0.000000 8 H 1.080196 1.729489 0.000000 9 C 1.572152 2.127546 2.185782 0.000000 10 H 2.126672 2.169419 2.654953 1.085603 0.000000 11 H 2.177073 2.641943 3.034996 1.080339 1.725966 12 C 2.702911 3.451261 2.790713 1.533628 2.084341 13 H 3.506113 4.049503 3.569642 2.185497 2.236246 14 C 3.323947 4.269903 3.158332 2.586653 3.330974 15 H 3.231361 4.288518 3.057375 2.901987 3.841285 16 H 4.338217 5.243249 4.058318 3.538255 4.131838 11 12 13 14 15 11 H 0.000000 12 C 2.169309 0.000000 13 H 2.764418 1.074451 0.000000 14 C 3.099484 1.310021 2.031894 0.000000 15 H 3.285752 2.090546 3.010539 1.069091 0.000000 16 H 4.051171 2.075828 2.341010 1.072843 1.820946 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 2.085993 1.088839 -0.135072 2 1 0 1.397247 1.821086 0.217974 3 1 0 3.002157 1.454066 -0.558509 4 6 0 1.843166 -0.199909 -0.049141 5 1 0 2.611045 -0.871667 -0.389177 6 6 0 0.607475 -0.898289 0.523470 7 1 0 0.923813 -1.921138 0.698374 8 1 0 0.344604 -0.497569 1.491533 9 6 0 -0.683800 -1.020417 -0.364985 10 1 0 -1.062576 -2.018605 -0.168307 11 1 0 -0.394170 -1.018172 -1.405774 12 6 0 -1.893288 -0.107353 -0.129469 13 1 0 -2.824975 -0.642321 -0.144058 14 6 0 -1.959063 1.176021 0.125050 15 1 0 -1.100485 1.812738 0.105263 16 1 0 -2.899558 1.648233 0.333565 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8511306 2.0973655 1.6543877 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6511335680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\optimisation gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000389 -0.002229 0.002689 Ang= -0.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722879. 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(RHF) = -231.673147634 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0019 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 -0.000319895 -0.000428524 -0.002387155 2 1 -0.002809539 -0.005601490 0.003182591 3 1 0.000467742 -0.000742620 0.000262945 4 6 -0.006211239 0.001069508 -0.002366962 5 1 -0.002833063 0.002209966 -0.000580629 6 6 0.003195268 -0.001109628 -0.001248847 7 1 0.000485677 -0.002506260 -0.001338626 8 1 -0.000103939 -0.003349979 0.003667077 9 6 -0.001075574 0.001781079 -0.003021759 10 1 -0.000792517 0.002124112 0.000779685 11 1 -0.002373152 0.001168328 0.004512111 12 6 0.005801461 0.003456783 -0.009132797 13 1 -0.000970737 0.000902919 -0.002736860 14 6 0.003615632 0.002216153 0.008021525 15 1 0.005315964 -0.001931202 0.000570710 16 1 -0.001392089 0.000740856 0.001816991 ------------------------------------------------------------------- Cartesian Forces: Max 0.009132797 RMS 0.003115969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022392718 RMS 0.005932629 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.14D-02 DEPred=-1.11D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-01 DXNew= 1.4270D+00 2.0054D+00 Trust test= 1.02D+00 RLast= 6.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00237 0.00239 0.01239 0.01263 Eigenvalues --- 0.02675 0.02682 0.02708 0.03081 0.03800 Eigenvalues --- 0.04706 0.05230 0.05335 0.10247 0.10558 Eigenvalues --- 0.13484 0.13689 0.15599 0.15978 0.15997 Eigenvalues --- 0.16000 0.16119 0.16460 0.21122 0.21997 Eigenvalues --- 0.22102 0.27183 0.28353 0.28498 0.36020 Eigenvalues --- 0.37114 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37346 0.37453 0.53330 Eigenvalues --- 0.63076 0.78730 RFO step: Lambda=-9.08589462D-03 EMin= 2.11897530D-03 Quartic linear search produced a step of 0.47410. Iteration 1 RMS(Cart)= 0.11778746 RMS(Int)= 0.01809933 Iteration 2 RMS(Cart)= 0.02517205 RMS(Int)= 0.00099697 Iteration 3 RMS(Cart)= 0.00053043 RMS(Int)= 0.00093302 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00093302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01342 0.00689 -0.00400 0.01639 0.01239 2.02581 R2 2.02831 -0.00001 -0.00009 -0.00094 -0.00103 2.02728 R3 2.48355 0.00274 -0.00642 0.01885 0.01244 2.49599 R4 2.03224 0.00106 -0.00194 0.00143 -0.00051 2.03174 R5 2.89230 -0.00864 0.00826 -0.02379 -0.01553 2.87676 R6 2.05005 0.00002 -0.00075 -0.00497 -0.00572 2.04434 R7 2.04127 0.00271 -0.00249 0.00410 0.00161 2.04288 R8 2.97094 -0.00802 0.01302 -0.02478 -0.01177 2.95917 R9 2.05149 -0.00029 0.00149 -0.00594 -0.00445 2.04704 R10 2.04154 0.00385 -0.00598 0.00596 -0.00003 2.04152 R11 2.89814 -0.01127 0.00214 -0.03442 -0.03228 2.86586 R12 2.03042 0.00227 -0.00376 0.00287 -0.00089 2.02953 R13 2.47558 0.00825 -0.00203 0.01596 0.01394 2.48952 R14 2.02029 0.00376 -0.00386 0.00737 0.00351 2.02380 R15 2.02738 0.00041 -0.00119 -0.00120 -0.00239 2.02499 A1 2.03604 -0.00095 0.00234 -0.00106 0.00116 2.03720 A2 2.13273 0.00056 -0.00262 0.00089 -0.00186 2.13088 A3 2.11435 0.00040 0.00077 -0.00017 0.00047 2.11482 A4 2.04871 0.00654 -0.00344 0.02874 0.02522 2.07393 A5 2.24092 -0.01031 -0.00693 -0.04497 -0.05198 2.18894 A6 1.99297 0.00379 0.01116 0.01565 0.02673 2.01970 A7 1.82876 0.00789 0.01450 0.02276 0.03792 1.86668 A8 1.94173 0.00394 -0.01493 0.01740 0.00054 1.94227 A9 2.07961 -0.01906 -0.00237 -0.07397 -0.07733 2.00227 A10 1.85068 -0.00191 0.00664 0.00173 0.00824 1.85892 A11 1.83110 0.00510 0.02090 0.00767 0.02926 1.86036 A12 1.91282 0.00583 -0.01658 0.03064 0.01202 1.92484 A13 1.82928 0.00717 0.01021 0.02611 0.03594 1.86522 A14 1.90083 0.00770 -0.00944 0.03789 0.02413 1.92496 A15 2.11147 -0.02239 0.01204 -0.07774 -0.06767 2.04380 A16 1.84418 -0.00260 0.01034 -0.00467 0.00639 1.85057 A17 1.81773 0.00803 0.03121 0.02349 0.05574 1.87347 A18 1.93707 0.00432 -0.04350 0.00334 -0.04155 1.89552 A19 1.96637 0.00570 0.01125 0.02554 0.03603 2.00240 A20 2.28192 -0.01524 -0.01012 -0.06330 -0.07419 2.20773 A21 2.03406 0.00956 -0.00076 0.04015 0.03862 2.07268 A22 2.14068 0.00004 -0.00745 -0.01070 -0.01893 2.12175 A23 2.10944 0.00065 0.00727 0.00477 0.01126 2.12070 A24 2.03250 -0.00063 0.00411 0.00436 0.00768 2.04019 D1 -3.09452 -0.00141 -0.02226 0.02233 0.00014 -3.09438 D2 0.00799 -0.00054 -0.00375 0.00352 -0.00031 0.00768 D3 0.03453 -0.00098 -0.00351 -0.01065 -0.01408 0.02045 D4 3.13704 -0.00010 0.01500 -0.02946 -0.01453 3.12251 D5 -2.83636 -0.00060 0.06031 0.18540 0.24543 -2.59094 D6 -0.84403 0.00329 0.06940 0.20788 0.27677 -0.56726 D7 1.40706 -0.00210 0.02454 0.20107 0.22626 1.63332 D8 0.26719 0.00031 0.07782 0.16738 0.24503 0.51222 D9 2.25953 0.00420 0.08691 0.18987 0.27637 2.53590 D10 -1.77257 -0.00119 0.04206 0.18306 0.22586 -1.54670 D11 2.43928 0.00393 -0.02685 -0.11794 -0.14479 2.29450 D12 0.47244 0.00014 -0.03965 -0.14148 -0.18193 0.29051 D13 -1.80227 0.00678 0.02700 -0.11283 -0.08615 -1.88842 D14 0.40075 0.00098 -0.05919 -0.11007 -0.16875 0.23200 D15 -1.56609 -0.00281 -0.07199 -0.13361 -0.20589 -1.77199 D16 2.44238 0.00384 -0.00534 -0.10495 -0.11011 2.33227 D17 -1.57968 -0.00198 -0.07049 -0.12956 -0.19943 -1.77911 D18 2.73666 -0.00577 -0.08329 -0.15310 -0.23658 2.50009 D19 0.46195 0.00087 -0.01663 -0.12444 -0.14079 0.32116 D20 -2.35761 -0.00399 -0.02611 -0.00501 -0.02956 -2.38717 D21 0.73789 -0.00292 -0.01748 0.06265 0.04662 0.78451 D22 -0.31016 -0.00144 0.01612 0.00193 0.01890 -0.29126 D23 2.78534 -0.00036 0.02475 0.06959 0.09508 2.88042 D24 1.66660 0.00167 0.02768 0.01035 0.03578 1.70239 D25 -1.52108 0.00275 0.03630 0.07801 0.11196 -1.40912 D26 0.11387 -0.00412 -0.12983 -0.00755 -0.13747 -0.02359 D27 -3.06491 -0.00248 -0.07709 -0.05989 -0.13705 3.08123 D28 -3.07527 -0.00312 -0.12060 0.06180 -0.05875 -3.13402 D29 0.02913 -0.00148 -0.06787 0.00946 -0.05833 -0.02920 Item Value Threshold Converged? Maximum Force 0.022393 0.000450 NO RMS Force 0.005933 0.000300 NO Maximum Displacement 0.466361 0.001800 NO RMS Displacement 0.128303 0.001200 NO Predicted change in Energy=-7.841375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.615532 2.813464 0.710652 2 1 0 5.425797 1.791173 0.971675 3 1 0 6.084143 3.423321 1.458553 4 6 0 5.318125 3.300318 -0.480601 5 1 0 5.571210 4.321714 -0.701142 6 6 0 4.676474 2.518260 -1.618197 7 1 0 5.055025 2.936434 -2.541319 8 1 0 4.981827 1.481350 -1.602707 9 6 0 3.115593 2.623589 -1.686573 10 1 0 2.860928 2.856531 -2.713369 11 1 0 2.770315 3.460042 -1.096462 12 6 0 2.322145 1.392841 -1.292092 13 1 0 1.494957 1.165417 -1.938215 14 6 0 2.535746 0.626188 -0.242257 15 1 0 3.343005 0.815778 0.435473 16 1 0 1.889708 -0.196212 -0.008645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072012 0.000000 3 H 1.072790 1.826027 0.000000 4 C 1.320819 2.097192 2.088596 0.000000 5 H 2.066385 3.036956 2.394681 1.075148 0.000000 6 C 2.528342 2.792414 3.502436 1.522318 2.212236 7 H 3.302213 3.713519 4.158740 2.109074 2.360445 8 H 2.743673 2.630693 3.789151 2.163530 3.037740 9 C 3.468780 3.618873 4.398145 2.600668 3.144004 10 H 4.394726 4.614444 5.302386 3.349629 3.679871 11 H 3.432053 3.756847 4.184604 2.626049 2.956987 12 C 4.107987 3.862120 5.083457 3.643196 4.414063 13 H 5.168336 4.930572 6.139771 4.615090 5.301736 14 C 3.895805 3.344132 4.827818 3.866446 4.804325 15 H 3.038232 2.361553 3.919159 3.303517 4.306783 16 H 4.843274 4.173087 5.731228 4.919604 5.868958 6 7 8 9 10 6 C 0.000000 7 H 1.081816 0.000000 8 H 1.081047 1.733096 0.000000 9 C 1.565925 2.142396 2.189652 0.000000 10 H 2.147100 2.202282 2.760961 1.083248 0.000000 11 H 2.189202 2.753485 3.010365 1.080325 1.728243 12 C 2.629787 3.378148 2.679221 1.516548 2.110143 13 H 3.471981 4.021731 3.517193 2.194551 2.307945 14 C 3.171098 4.119428 2.926677 2.532169 3.344632 15 H 2.982305 4.036023 2.698685 2.796958 3.783157 16 H 4.210116 5.123196 3.862182 3.502787 4.192617 11 12 13 14 15 11 H 0.000000 12 C 2.124253 0.000000 13 H 2.756881 1.073981 0.000000 14 C 2.969077 1.317397 2.061621 0.000000 15 H 3.109169 2.087975 3.028518 1.070948 0.000000 16 H 3.914972 2.087900 2.394390 1.071579 1.825770 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 2.077806 1.023903 -0.119549 2 1 0 1.478464 1.762133 0.375441 3 1 0 2.966401 1.372918 -0.608901 4 6 0 1.762505 -0.258679 -0.108144 5 1 0 2.424309 -0.959470 -0.584433 6 6 0 0.542418 -0.861190 0.574367 7 1 0 0.820859 -1.855103 0.898298 8 1 0 0.279453 -0.309821 1.466278 9 6 0 -0.710258 -1.026896 -0.350546 10 1 0 -1.074070 -2.037355 -0.208986 11 1 0 -0.421092 -0.956699 -1.389082 12 6 0 -1.876710 -0.088409 -0.108575 13 1 0 -2.842879 -0.556715 -0.133951 14 6 0 -1.807781 1.212038 0.090475 15 1 0 -0.868661 1.726104 0.117299 16 1 0 -2.690660 1.809399 0.199872 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8915101 2.2231413 1.7465462 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2194756310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\optimisation gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 0.010039 -0.000395 0.016696 Ang= 2.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723122. 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(RHF) = -231.680252283 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0018 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 0.000533270 0.003355126 -0.007498779 2 1 -0.000364685 -0.001050922 0.000870918 3 1 -0.000462414 -0.000354050 0.001286005 4 6 0.000147158 -0.008178621 0.004716714 5 1 -0.003247351 0.001577547 0.000097161 6 6 0.001212234 0.003843763 0.000927067 7 1 0.002053552 -0.000453254 -0.002059106 8 1 -0.001460507 -0.001162991 0.003544104 9 6 0.000981992 0.000359254 -0.006996728 10 1 -0.001765172 0.000338300 -0.000448714 11 1 0.000967991 0.002997423 0.002927658 12 6 0.002011032 -0.003247099 0.003730304 13 1 -0.002050045 0.000185433 -0.000295401 14 6 0.000084639 0.004945206 -0.002008896 15 1 0.000702534 -0.000995366 0.001622982 16 1 0.000655770 -0.002159751 -0.000415290 ------------------------------------------------------------------- Cartesian Forces: Max 0.008178621 RMS 0.002732745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007347575 RMS 0.002037063 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.10D-03 DEPred=-7.84D-03 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 8.61D-01 DXNew= 2.4000D+00 2.5832D+00 Trust test= 9.06D-01 RLast= 8.61D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00237 0.00381 0.01253 0.01351 Eigenvalues --- 0.02675 0.02689 0.02796 0.03474 0.03974 Eigenvalues --- 0.04629 0.05187 0.05382 0.09550 0.10023 Eigenvalues --- 0.13080 0.13675 0.15731 0.15941 0.15999 Eigenvalues --- 0.16029 0.16132 0.16473 0.21405 0.21945 Eigenvalues --- 0.22084 0.26949 0.28258 0.28812 0.35960 Eigenvalues --- 0.37168 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37273 0.37443 0.37511 0.52407 Eigenvalues --- 0.56394 0.67586 RFO step: Lambda=-3.79285052D-03 EMin= 2.04055037D-03 Quartic linear search produced a step of 0.34592. Iteration 1 RMS(Cart)= 0.09245865 RMS(Int)= 0.03539937 Iteration 2 RMS(Cart)= 0.05145975 RMS(Int)= 0.00193371 Iteration 3 RMS(Cart)= 0.00222020 RMS(Int)= 0.00061138 Iteration 4 RMS(Cart)= 0.00000210 RMS(Int)= 0.00061137 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02581 0.00128 0.00428 0.00029 0.00458 2.03039 R2 2.02728 0.00049 -0.00036 0.00159 0.00123 2.02851 R3 2.49599 -0.00560 0.00430 -0.01289 -0.00859 2.48739 R4 2.03174 0.00071 -0.00018 0.00183 0.00166 2.03339 R5 2.87676 -0.00421 -0.00537 -0.01162 -0.01699 2.85977 R6 2.04434 0.00230 -0.00198 0.00686 0.00488 2.04922 R7 2.04288 0.00075 0.00056 0.00136 0.00192 2.04480 R8 2.95917 -0.00134 -0.00407 0.00023 -0.00384 2.95533 R9 2.04704 0.00091 -0.00154 0.00246 0.00092 2.04796 R10 2.04152 0.00361 -0.00001 0.01022 0.01022 2.05173 R11 2.86586 0.00098 -0.01117 0.01181 0.00065 2.86651 R12 2.02953 0.00172 -0.00031 0.00472 0.00441 2.03394 R13 2.48952 -0.00145 0.00482 -0.00368 0.00115 2.49067 R14 2.02380 0.00138 0.00121 0.00270 0.00392 2.02771 R15 2.02499 0.00117 -0.00083 0.00366 0.00283 2.02782 A1 2.03720 -0.00106 0.00040 -0.00621 -0.00591 2.03129 A2 2.13088 -0.00007 -0.00064 -0.00093 -0.00166 2.12921 A3 2.11482 0.00115 0.00016 0.00779 0.00786 2.12268 A4 2.07393 0.00089 0.00872 0.00098 0.00922 2.08315 A5 2.18894 0.00007 -0.01798 0.01147 -0.00699 2.18195 A6 2.01970 -0.00093 0.00925 -0.01056 -0.00179 2.01791 A7 1.86668 0.00243 0.01312 0.01619 0.03009 1.89677 A8 1.94227 0.00000 0.00019 -0.02101 -0.02230 1.91997 A9 2.00227 -0.00495 -0.02675 -0.01078 -0.03821 1.96407 A10 1.85892 -0.00005 0.00285 0.01379 0.01658 1.87550 A11 1.86036 0.00197 0.01012 0.01669 0.02741 1.88777 A12 1.92484 0.00109 0.00416 -0.00992 -0.00758 1.91726 A13 1.86522 0.00437 0.01243 0.03055 0.04377 1.90899 A14 1.92496 -0.00066 0.00835 -0.02869 -0.02264 1.90231 A15 2.04380 -0.00735 -0.02341 -0.01829 -0.04257 2.00123 A16 1.85057 -0.00074 0.00221 0.00598 0.00838 1.85895 A17 1.87347 0.00167 0.01928 0.00507 0.02540 1.89887 A18 1.89552 0.00330 -0.01437 0.00906 -0.00734 1.88818 A19 2.00240 0.00111 0.01246 0.00057 0.01273 2.01513 A20 2.20773 -0.00188 -0.02566 0.00573 -0.02023 2.18750 A21 2.07268 0.00078 0.01336 -0.00530 0.00776 2.08044 A22 2.12175 0.00169 -0.00655 0.01149 0.00466 2.12641 A23 2.12070 -0.00032 0.00389 -0.00239 0.00123 2.12193 A24 2.04019 -0.00132 0.00266 -0.00775 -0.00537 2.03482 D1 -3.09438 -0.00086 0.00005 -0.03147 -0.03152 -3.12591 D2 0.00768 0.00023 -0.00011 0.02871 0.02871 0.03639 D3 0.02045 0.00012 -0.00487 -0.00192 -0.00689 0.01356 D4 3.12251 0.00120 -0.00503 0.05826 0.05334 -3.10733 D5 -2.59094 0.00070 0.08490 0.20063 0.28548 -2.30546 D6 -0.56726 0.00204 0.09574 0.21544 0.31071 -0.25655 D7 1.63332 -0.00051 0.07827 0.17509 0.25410 1.88742 D8 0.51222 0.00178 0.08476 0.25936 0.34393 0.85615 D9 2.53590 0.00313 0.09560 0.27417 0.36915 2.90505 D10 -1.54670 0.00058 0.07813 0.23382 0.31255 -1.23416 D11 2.29450 0.00196 -0.05008 0.04265 -0.00759 2.28691 D12 0.29051 0.00077 -0.06293 0.03336 -0.02961 0.26090 D13 -1.88842 0.00272 -0.02980 0.06086 0.03022 -1.85820 D14 0.23200 0.00048 -0.05837 0.01739 -0.04060 0.19140 D15 -1.77199 -0.00071 -0.07122 0.00810 -0.06263 -1.83462 D16 2.33227 0.00124 -0.03809 0.03561 -0.00280 2.32947 D17 -1.77911 -0.00109 -0.06899 -0.00303 -0.07167 -1.85078 D18 2.50009 -0.00228 -0.08184 -0.01232 -0.09370 2.40639 D19 0.32116 -0.00033 -0.04870 0.01518 -0.03386 0.28730 D20 -2.38717 -0.00227 -0.01023 -0.05633 -0.06578 -2.45295 D21 0.78451 -0.00256 0.01613 -0.09598 -0.07913 0.70538 D22 -0.29126 -0.00011 0.00654 -0.02468 -0.01815 -0.30941 D23 2.88042 -0.00040 0.03289 -0.06432 -0.03150 2.84892 D24 1.70239 0.00151 0.01238 -0.01066 0.00104 1.70343 D25 -1.40912 0.00122 0.03873 -0.05030 -0.01231 -1.42143 D26 -0.02359 0.00004 -0.04755 0.03067 -0.01692 -0.04051 D27 3.08123 0.00182 -0.04741 0.07538 0.02794 3.10916 D28 -3.13402 -0.00027 -0.02032 -0.01050 -0.03078 3.11839 D29 -0.02920 0.00152 -0.02018 0.03421 0.01407 -0.01512 Item Value Threshold Converged? Maximum Force 0.007348 0.000450 NO RMS Force 0.002037 0.000300 NO Maximum Displacement 0.627907 0.001800 NO RMS Displacement 0.131526 0.001200 NO Predicted change in Energy=-3.383852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.672222 2.771200 0.685207 2 1 0 5.696082 1.711705 0.862158 3 1 0 6.030755 3.395950 1.481083 4 6 0 5.230312 3.279636 -0.445624 5 1 0 5.238936 4.346797 -0.583190 6 6 0 4.669762 2.475771 -1.598770 7 1 0 5.136303 2.814309 -2.517276 8 1 0 4.917050 1.429583 -1.475499 9 6 0 3.121894 2.641535 -1.748391 10 1 0 2.882332 2.864298 -2.781575 11 1 0 2.800327 3.499091 -1.165292 12 6 0 2.310851 1.438016 -1.307134 13 1 0 1.461122 1.201374 -1.923914 14 6 0 2.559315 0.699607 -0.244047 15 1 0 3.406317 0.884616 0.388197 16 1 0 1.926951 -0.123278 0.028842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074435 0.000000 3 H 1.073442 1.825310 0.000000 4 C 1.316272 2.094193 2.089603 0.000000 5 H 2.068593 3.040020 2.406722 1.076026 0.000000 6 C 2.511724 2.773679 3.490634 1.513328 2.203656 7 H 3.247302 3.598564 4.138264 2.125350 2.469766 8 H 2.653088 2.480146 3.721333 2.140438 3.067567 9 C 3.527519 3.782326 4.411362 2.559258 2.957614 10 H 4.450925 4.745782 5.325925 3.337991 3.547434 11 H 3.493131 3.961149 4.177273 2.543799 2.646558 12 C 4.128634 4.029953 5.044338 3.557670 4.190321 13 H 5.196656 5.094852 6.106694 4.550968 5.095401 14 C 3.852947 3.476685 4.721995 3.719060 4.538434 15 H 2.963400 2.480270 3.793267 3.123834 4.035937 16 H 4.778690 4.274099 5.597784 4.766250 5.596910 6 7 8 9 10 6 C 0.000000 7 H 1.084400 0.000000 8 H 1.082061 1.746664 0.000000 9 C 1.563892 2.163071 2.183090 0.000000 10 H 2.178276 2.269964 2.811462 1.083735 0.000000 11 H 2.174827 2.784524 2.976510 1.085731 1.738406 12 C 2.593540 3.367760 2.611646 1.516891 2.129518 13 H 3.467733 4.057165 3.492362 2.205229 2.349624 14 C 3.073112 4.034898 2.758307 2.520046 3.351010 15 H 2.841848 3.893371 2.460217 2.780768 3.773745 16 H 4.114266 5.041039 3.689867 3.497233 4.211509 11 12 13 14 15 11 H 0.000000 12 C 2.123143 0.000000 13 H 2.765589 1.076316 0.000000 14 C 2.957007 1.318004 2.068755 0.000000 15 H 3.100973 2.092951 3.038087 1.073021 0.000000 16 H 3.912838 2.090419 2.405193 1.073077 1.825790 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 2.143386 0.930754 -0.093815 2 1 0 1.720906 1.659191 0.573493 3 1 0 2.970700 1.257457 -0.694727 4 6 0 1.676396 -0.297426 -0.171700 5 1 0 2.141226 -0.996844 -0.844440 6 6 0 0.490855 -0.826613 0.605869 7 1 0 0.763990 -1.776713 1.051548 8 1 0 0.244619 -0.148559 1.412385 9 6 0 -0.764857 -1.055166 -0.297851 10 1 0 -1.167794 -2.043561 -0.110236 11 1 0 -0.458306 -1.039513 -1.339289 12 6 0 -1.871011 -0.033508 -0.114561 13 1 0 -2.872601 -0.426890 -0.137474 14 6 0 -1.692684 1.262351 0.046938 15 1 0 -0.712885 1.696924 0.097074 16 1 0 -2.522368 1.936152 0.142392 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9096862 2.2788883 1.7918886 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5022308562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\optimisation gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999687 0.012997 -0.002432 0.021259 Ang= 2.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723181. 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(RHF) = -231.683445138 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0018 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 0.001239868 0.000650008 -0.000182045 2 1 0.000066062 0.000051380 0.000110092 3 1 0.000688433 -0.000379749 -0.000052216 4 6 -0.001862398 -0.002148942 0.000720712 5 1 -0.001339334 0.000594898 -0.000055699 6 6 0.001651788 0.001253734 -0.000135293 7 1 0.001109553 0.000024120 -0.000209116 8 1 -0.000713786 0.000222255 -0.000410681 9 6 0.000848377 0.000899680 -0.000559372 10 1 0.000337303 -0.000966474 0.000006562 11 1 -0.000220396 0.000831945 -0.000882012 12 6 0.000060815 -0.002602327 0.002420672 13 1 -0.000991913 0.001067430 0.001351560 14 6 0.000531575 0.000623015 -0.002982820 15 1 -0.001604402 0.000345179 0.001113881 16 1 0.000198454 -0.000466151 -0.000254225 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982820 RMS 0.001065838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002516744 RMS 0.000858295 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -3.19D-03 DEPred=-3.38D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 8.04D-01 DXNew= 4.0363D+00 2.4127D+00 Trust test= 9.44D-01 RLast= 8.04D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00241 0.00586 0.01268 0.01405 Eigenvalues --- 0.02680 0.02714 0.02854 0.03669 0.04009 Eigenvalues --- 0.04737 0.05167 0.05344 0.09191 0.09650 Eigenvalues --- 0.12805 0.13381 0.15633 0.15928 0.15995 Eigenvalues --- 0.16001 0.16130 0.16449 0.21353 0.21804 Eigenvalues --- 0.22211 0.26859 0.28145 0.28428 0.35970 Eigenvalues --- 0.37068 0.37196 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37242 0.37437 0.37447 0.52454 Eigenvalues --- 0.56734 0.68675 RFO step: Lambda=-1.92724966D-03 EMin= 1.64621021D-03 Quartic linear search produced a step of 0.25891. Iteration 1 RMS(Cart)= 0.13600630 RMS(Int)= 0.01953715 Iteration 2 RMS(Cart)= 0.03483872 RMS(Int)= 0.00064513 Iteration 3 RMS(Cart)= 0.00098367 RMS(Int)= 0.00013750 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00013750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03039 -0.00003 0.00119 -0.00012 0.00107 2.03145 R2 2.02851 -0.00003 0.00032 0.00000 0.00032 2.02883 R3 2.48739 0.00044 -0.00222 -0.00035 -0.00257 2.48482 R4 2.03339 0.00059 0.00043 0.00196 0.00239 2.03578 R5 2.85977 -0.00069 -0.00440 -0.00303 -0.00743 2.85234 R6 2.04922 0.00066 0.00126 0.00186 0.00313 2.05235 R7 2.04480 -0.00042 0.00050 -0.00041 0.00009 2.04489 R8 2.95533 0.00078 -0.00099 0.00361 0.00261 2.95794 R9 2.04796 -0.00028 0.00024 -0.00074 -0.00050 2.04746 R10 2.05173 0.00025 0.00264 0.00155 0.00419 2.05593 R11 2.86651 0.00226 0.00017 0.00703 0.00720 2.87370 R12 2.03394 -0.00023 0.00114 -0.00009 0.00105 2.03499 R13 2.49067 -0.00216 0.00030 -0.00258 -0.00228 2.48839 R14 2.02771 -0.00055 0.00101 -0.00123 -0.00022 2.02749 R15 2.02782 0.00018 0.00073 0.00074 0.00147 2.02929 A1 2.03129 -0.00037 -0.00153 -0.00282 -0.00440 2.02689 A2 2.12921 -0.00010 -0.00043 -0.00006 -0.00055 2.12866 A3 2.12268 0.00046 0.00203 0.00284 0.00481 2.12749 A4 2.08315 -0.00003 0.00239 0.00122 0.00339 2.08654 A5 2.18195 0.00115 -0.00181 0.00676 0.00473 2.18669 A6 2.01791 -0.00110 -0.00046 -0.00729 -0.00797 2.00995 A7 1.89677 0.00008 0.00779 0.00235 0.01030 1.90707 A8 1.91997 0.00007 -0.00577 -0.00226 -0.00839 1.91158 A9 1.96407 -0.00023 -0.00989 0.00015 -0.00995 1.95412 A10 1.87550 -0.00016 0.00429 -0.00033 0.00402 1.87952 A11 1.88777 0.00003 0.00710 0.00043 0.00764 1.89541 A12 1.91726 0.00021 -0.00196 -0.00028 -0.00270 1.91456 A13 1.90899 -0.00099 0.01133 -0.00663 0.00481 1.91380 A14 1.90231 -0.00047 -0.00586 -0.00005 -0.00621 1.89611 A15 2.00123 0.00252 -0.01102 0.01563 0.00442 2.00565 A16 1.85895 0.00026 0.00217 -0.00157 0.00069 1.85963 A17 1.89887 -0.00080 0.00658 -0.00375 0.00292 1.90179 A18 1.88818 -0.00065 -0.00190 -0.00473 -0.00705 1.88113 A19 2.01513 -0.00096 0.00330 -0.00676 -0.00365 2.01149 A20 2.18750 0.00236 -0.00524 0.01276 0.00734 2.19484 A21 2.08044 -0.00140 0.00201 -0.00656 -0.00473 2.07571 A22 2.12641 0.00110 0.00121 0.00679 0.00785 2.13426 A23 2.12193 -0.00055 0.00032 -0.00265 -0.00248 2.11945 A24 2.03482 -0.00055 -0.00139 -0.00391 -0.00545 2.02937 D1 -3.12591 0.00028 -0.00816 0.01799 0.00985 -3.11606 D2 0.03639 -0.00025 0.00743 -0.02380 -0.01639 0.02000 D3 0.01356 -0.00032 -0.00178 -0.00500 -0.00677 0.00679 D4 -3.10733 -0.00084 0.01381 -0.04680 -0.03300 -3.14033 D5 -2.30546 0.00128 0.07391 0.19190 0.26580 -2.03965 D6 -0.25655 0.00117 0.08044 0.19159 0.27186 0.01531 D7 1.88742 0.00133 0.06579 0.18968 0.25562 2.14304 D8 0.85615 0.00076 0.08905 0.15142 0.24048 1.09663 D9 2.90505 0.00065 0.09558 0.15111 0.24653 -3.13160 D10 -1.23416 0.00081 0.08092 0.14920 0.23029 -1.00387 D11 2.28691 0.00025 -0.00196 0.13302 0.13097 2.41789 D12 0.26090 0.00076 -0.00767 0.13862 0.13098 0.39188 D13 -1.85820 0.00023 0.00782 0.13410 0.14173 -1.71646 D14 0.19140 0.00028 -0.01051 0.12970 0.11922 0.31061 D15 -1.83462 0.00078 -0.01622 0.13530 0.11922 -1.71539 D16 2.32947 0.00025 -0.00072 0.13078 0.12998 2.45945 D17 -1.85078 0.00033 -0.01856 0.13001 0.11150 -1.73928 D18 2.40639 0.00084 -0.02426 0.13560 0.11151 2.51790 D19 0.28730 0.00031 -0.00877 0.13109 0.12226 0.40955 D20 -2.45295 -0.00013 -0.01703 -0.06170 -0.07868 -2.53163 D21 0.70538 0.00029 -0.02049 -0.02248 -0.04291 0.66247 D22 -0.30941 -0.00027 -0.00470 -0.06227 -0.06698 -0.37639 D23 2.84892 0.00015 -0.00816 -0.02305 -0.03121 2.81771 D24 1.70343 -0.00073 0.00027 -0.06861 -0.06840 1.63503 D25 -1.42143 -0.00031 -0.00319 -0.02939 -0.03263 -1.45406 D26 -0.04051 0.00127 -0.00438 0.00669 0.00232 -0.03819 D27 3.10916 0.00025 0.00723 -0.02936 -0.02212 3.08704 D28 3.11839 0.00170 -0.00797 0.04725 0.03927 -3.12552 D29 -0.01512 0.00068 0.00364 0.01120 0.01483 -0.00029 Item Value Threshold Converged? Maximum Force 0.002517 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.634728 0.001800 NO RMS Displacement 0.154077 0.001200 NO Predicted change in Energy=-1.712508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.762535 2.722385 0.660907 2 1 0 6.028686 1.681504 0.697678 3 1 0 6.058129 3.316153 1.505122 4 6 0 5.129847 3.243178 -0.367426 5 1 0 4.903053 4.296305 -0.373904 6 6 0 4.678332 2.481950 -1.590103 7 1 0 5.197528 2.865946 -2.463315 8 1 0 4.941701 1.437784 -1.483746 9 6 0 3.136862 2.615748 -1.826868 10 1 0 2.941072 2.752941 -2.883631 11 1 0 2.785148 3.515856 -1.327128 12 6 0 2.306781 1.447595 -1.318038 13 1 0 1.445470 1.201336 -1.915660 14 6 0 2.524572 0.775124 -0.207045 15 1 0 3.357320 0.985129 0.436035 16 1 0 1.863496 -0.008725 0.111896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074998 0.000000 3 H 1.073609 1.823434 0.000000 4 C 1.314910 2.093128 2.091284 0.000000 5 H 2.070451 3.041796 2.413635 1.077290 0.000000 6 C 2.510050 2.774547 3.490008 1.509396 2.195797 7 H 3.178145 3.476436 4.085562 2.130642 2.549172 8 H 2.631255 2.449398 3.702434 2.130966 3.066657 9 C 3.618639 3.950796 4.486260 2.548652 2.838099 10 H 4.530489 4.848413 5.412431 3.370810 3.539784 11 H 3.666976 4.240899 4.332889 2.548136 2.450155 12 C 4.181333 4.239151 5.053153 3.478144 3.968270 13 H 5.252555 5.297732 6.119708 4.487849 4.889860 14 C 3.876798 3.730799 4.677004 3.592279 4.252497 15 H 2.975514 2.773011 3.724378 2.980971 3.742883 16 H 4.791959 4.533081 5.530899 4.633970 5.292277 6 7 8 9 10 6 C 0.000000 7 H 1.086055 0.000000 8 H 1.082107 1.750614 0.000000 9 C 1.565276 2.171176 2.182378 0.000000 10 H 2.182824 2.298049 2.773415 1.083468 0.000000 11 H 2.173077 2.744609 2.998938 1.087951 1.740418 12 C 2.601569 3.417572 2.640144 1.520699 2.134792 13 H 3.492471 4.141110 3.530735 2.206639 2.362472 14 C 3.076489 4.075167 2.812756 2.527177 3.354004 15 H 2.844430 3.915363 2.529965 2.797901 3.783993 16 H 4.125962 5.100119 3.756835 3.502589 4.214398 11 12 13 14 15 11 H 0.000000 12 C 2.122880 0.000000 13 H 2.738268 1.076872 0.000000 14 C 2.972221 1.316798 2.065305 0.000000 15 H 3.136989 2.096253 3.038484 1.072904 0.000000 16 H 3.917002 2.088559 2.397911 1.073855 1.823272 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 2.227914 0.844955 -0.029799 2 1 0 2.017918 1.440650 0.840070 3 1 0 3.003947 1.209086 -0.676188 4 6 0 1.586157 -0.275648 -0.277557 5 1 0 1.844379 -0.854336 -1.148760 6 6 0 0.484821 -0.856684 0.575514 7 1 0 0.806514 -1.815220 0.972046 8 1 0 0.293477 -0.201122 1.414908 9 6 0 -0.835012 -1.070652 -0.238333 10 1 0 -1.281728 -2.019235 0.034683 11 1 0 -0.584833 -1.138620 -1.294944 12 6 0 -1.872781 0.029082 -0.076632 13 1 0 -2.897800 -0.300677 -0.092384 14 6 0 -1.619629 1.317674 0.020319 15 1 0 -0.619629 1.706373 0.026232 16 1 0 -2.411073 2.040737 0.083260 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8755453 2.2822992 1.7934637 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4781289566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\optimisation gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 -0.006323 -0.007529 0.018487 Ang= -2.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723112. 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(RHF) = -231.685187105 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0019 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 0.002755427 -0.000808175 0.001520899 2 1 -0.000868114 -0.000130986 0.000109686 3 1 -0.000114929 0.000116845 -0.000267817 4 6 -0.000195342 0.001514818 -0.001142029 5 1 -0.000558218 -0.000237317 0.000506608 6 6 -0.003327062 -0.000963037 0.000900894 7 1 0.000094005 0.001122069 0.000843661 8 1 -0.000259456 -0.000388319 -0.001916305 9 6 0.001858940 -0.000744065 0.001319252 10 1 0.000592175 -0.001399915 -0.000151662 11 1 -0.000059570 0.000222734 -0.002313804 12 6 -0.000990551 0.001437254 0.001527277 13 1 0.000287555 0.000446339 0.000190352 14 6 0.000655726 -0.000136170 -0.000152961 15 1 -0.000349763 0.000439854 -0.000094442 16 1 0.000479177 -0.000491928 -0.000879608 ------------------------------------------------------------------- Cartesian Forces: Max 0.003327062 RMS 0.001076352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002594081 RMS 0.000762913 Search for a local minimum. Step number 8 out of a maximum of 78 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= -1.74D-03 DEPred=-1.71D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-01 DXNew= 4.0576D+00 2.2148D+00 Trust test= 1.02D+00 RLast= 7.38D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00116 0.00241 0.00650 0.01287 0.01563 Eigenvalues --- 0.02661 0.02691 0.03162 0.03549 0.03987 Eigenvalues --- 0.04784 0.05146 0.05343 0.09106 0.09691 Eigenvalues --- 0.12795 0.13434 0.15690 0.15955 0.15975 Eigenvalues --- 0.16031 0.16133 0.16447 0.21299 0.22028 Eigenvalues --- 0.23663 0.26932 0.28314 0.29323 0.36167 Eigenvalues --- 0.37116 0.37216 0.37226 0.37230 0.37230 Eigenvalues --- 0.37236 0.37296 0.37443 0.37462 0.52215 Eigenvalues --- 0.57525 0.68038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.21775238D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.84040 -0.84040 Iteration 1 RMS(Cart)= 0.14405000 RMS(Int)= 0.11435923 Iteration 2 RMS(Cart)= 0.16967764 RMS(Int)= 0.03046338 Iteration 3 RMS(Cart)= 0.05646535 RMS(Int)= 0.00170667 Iteration 4 RMS(Cart)= 0.00265474 RMS(Int)= 0.00012225 Iteration 5 RMS(Cart)= 0.00000459 RMS(Int)= 0.00012221 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03145 -0.00008 0.00090 -0.00419 -0.00329 2.02816 R2 2.02883 -0.00018 0.00027 -0.00041 -0.00015 2.02868 R3 2.48482 0.00224 -0.00216 0.00373 0.00156 2.48638 R4 2.03578 -0.00012 0.00201 0.00054 0.00255 2.03833 R5 2.85234 0.00112 -0.00624 0.00716 0.00091 2.85325 R6 2.05235 -0.00024 0.00263 -0.00119 0.00144 2.05379 R7 2.04489 0.00012 0.00007 0.00198 0.00205 2.04694 R8 2.95794 -0.00237 0.00220 -0.00669 -0.00449 2.95345 R9 2.04746 -0.00014 -0.00042 -0.00221 -0.00263 2.04483 R10 2.05593 -0.00086 0.00353 -0.00050 0.00303 2.05895 R11 2.87370 -0.00115 0.00605 -0.00198 0.00407 2.87777 R12 2.03499 -0.00044 0.00088 -0.00082 0.00006 2.03506 R13 2.48839 -0.00072 -0.00192 -0.00166 -0.00358 2.48481 R14 2.02749 -0.00024 -0.00019 -0.00200 -0.00218 2.02531 R15 2.02929 -0.00020 0.00124 -0.00018 0.00106 2.03035 A1 2.02689 0.00036 -0.00370 0.00289 -0.00091 2.02598 A2 2.12866 -0.00020 -0.00046 -0.00181 -0.00236 2.12630 A3 2.12749 -0.00015 0.00405 -0.00054 0.00341 2.13090 A4 2.08654 -0.00003 0.00285 -0.00403 -0.00138 2.08516 A5 2.18669 -0.00033 0.00398 0.01060 0.01439 2.20108 A6 2.00995 0.00036 -0.00669 -0.00661 -0.01349 1.99646 A7 1.90707 -0.00122 0.00866 -0.02389 -0.01506 1.89201 A8 1.91158 0.00002 -0.00705 0.00779 0.00062 1.91219 A9 1.95412 0.00259 -0.00836 0.03974 0.03136 1.98548 A10 1.87952 0.00029 0.00338 0.00158 0.00488 1.88440 A11 1.89541 -0.00070 0.00642 -0.02002 -0.01349 1.88192 A12 1.91456 -0.00107 -0.00227 -0.00693 -0.00947 1.90509 A13 1.91380 -0.00042 0.00404 -0.01866 -0.01451 1.89928 A14 1.89611 0.00068 -0.00522 0.01045 0.00514 1.90125 A15 2.00565 -0.00056 0.00371 0.02317 0.02683 2.03248 A16 1.85963 -0.00026 0.00058 0.00105 0.00160 1.86123 A17 1.90179 0.00025 0.00245 -0.01667 -0.01415 1.88764 A18 1.88113 0.00034 -0.00593 -0.00023 -0.00640 1.87473 A19 2.01149 -0.00018 -0.00307 -0.01109 -0.01455 1.99693 A20 2.19484 -0.00014 0.00617 0.01683 0.02260 2.21743 A21 2.07571 0.00035 -0.00398 -0.00255 -0.00693 2.06877 A22 2.13426 -0.00013 0.00659 -0.00444 0.00208 2.13634 A23 2.11945 -0.00030 -0.00208 -0.00113 -0.00328 2.11617 A24 2.02937 0.00043 -0.00458 0.00584 0.00119 2.03056 D1 -3.11606 -0.00070 0.00827 -0.04130 -0.03295 3.13417 D2 0.02000 -0.00074 -0.01377 -0.04902 -0.06287 -0.04287 D3 0.00679 -0.00002 -0.00569 -0.00568 -0.01129 -0.00450 D4 -3.14033 -0.00006 -0.02773 -0.01340 -0.04122 3.10163 D5 -2.03965 0.00037 0.22338 0.26737 0.49067 -1.54899 D6 0.01531 0.00001 0.22847 0.25985 0.48817 0.50347 D7 2.14304 0.00040 0.21482 0.28306 0.49794 2.64098 D8 1.09663 0.00032 0.20210 0.25996 0.46209 1.55872 D9 -3.13160 -0.00003 0.20719 0.25244 0.45959 -2.67201 D10 -1.00387 0.00036 0.19354 0.27564 0.46936 -0.53451 D11 2.41789 0.00034 0.11007 0.29511 0.40516 2.82304 D12 0.39188 0.00050 0.11008 0.29825 0.40837 0.80024 D13 -1.71646 -0.00007 0.11911 0.27528 0.39429 -1.32217 D14 0.31061 0.00069 0.10019 0.31327 0.41352 0.72413 D15 -1.71539 0.00085 0.10020 0.31640 0.41672 -1.29867 D16 2.45945 0.00029 0.10923 0.29344 0.40265 2.86210 D17 -1.73928 0.00136 0.09370 0.32686 0.42055 -1.31874 D18 2.51790 0.00152 0.09371 0.33000 0.42375 2.94165 D19 0.40955 0.00095 0.10275 0.30703 0.40968 0.81924 D20 -2.53163 0.00056 -0.06612 -0.09280 -0.15894 -2.69056 D21 0.66247 -0.00013 -0.03606 -0.16504 -0.20105 0.46142 D22 -0.37639 -0.00020 -0.05629 -0.11377 -0.17014 -0.54652 D23 2.81771 -0.00089 -0.02623 -0.18601 -0.21225 2.60546 D24 1.63503 -0.00019 -0.05748 -0.12127 -0.17875 1.45628 D25 -1.45406 -0.00088 -0.02742 -0.19351 -0.22087 -1.67493 D26 -0.03819 0.00072 0.00195 0.05396 0.05595 0.01776 D27 3.08704 0.00124 -0.01859 0.07381 0.05527 -3.14088 D28 -3.12552 0.00003 0.03301 -0.02050 0.01246 -3.11306 D29 -0.00029 0.00055 0.01246 -0.00064 0.01178 0.01149 Item Value Threshold Converged? Maximum Force 0.002594 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 1.138062 0.001800 NO RMS Displacement 0.330684 0.001200 NO Predicted change in Energy=-2.036490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.952721 2.700177 0.608060 2 1 0 6.630922 1.908260 0.353516 3 1 0 6.119491 3.178367 1.554629 4 6 0 4.973281 3.059470 -0.193669 5 1 0 4.309514 3.856119 0.103350 6 6 0 4.685776 2.485254 -1.560178 7 1 0 5.249179 3.052643 -2.296262 8 1 0 5.024414 1.457131 -1.600108 9 6 0 3.176894 2.544181 -1.963234 10 1 0 3.097224 2.426048 -3.035888 11 1 0 2.786667 3.534004 -1.728505 12 6 0 2.258306 1.524037 -1.304009 13 1 0 1.377677 1.283367 -1.875233 14 6 0 2.430068 0.939832 -0.138602 15 1 0 3.270005 1.152493 0.492209 16 1 0 1.718391 0.228827 0.238699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073257 0.000000 3 H 1.073532 1.821374 0.000000 4 C 1.315737 2.091045 2.093915 0.000000 5 H 2.071489 3.040670 2.416935 1.078637 0.000000 6 C 2.520436 2.789039 3.498280 1.509877 2.188189 7 H 3.009034 3.200023 3.950014 2.120628 2.699385 8 H 2.698689 2.569248 3.756889 2.132645 3.027870 9 C 3.786965 4.207379 4.629949 2.573692 2.697180 10 H 4.637604 4.923737 5.547335 3.463960 3.656441 11 H 4.022276 4.664349 4.691818 2.713334 2.403854 12 C 4.322964 4.691992 5.081079 3.310815 3.409797 13 H 5.394916 5.740592 6.151404 4.348628 4.373730 14 C 4.008167 4.339033 4.635722 3.311168 3.477872 15 H 3.099308 3.447634 3.654103 2.647289 2.922565 16 H 4.916661 5.192942 5.459042 4.335181 4.459763 6 7 8 9 10 6 C 0.000000 7 H 1.086817 0.000000 8 H 1.083194 1.755223 0.000000 9 C 1.562898 2.159584 2.174137 0.000000 10 H 2.169038 2.360208 2.591202 1.082076 0.000000 11 H 2.175965 2.572551 3.055716 1.089552 1.741626 12 C 2.623390 3.502360 2.782716 1.522852 2.125279 13 H 3.533739 4.277398 3.661226 2.198768 2.368476 14 C 3.081790 4.131205 3.022289 2.541844 3.323883 15 H 2.827181 3.911939 2.747462 2.823946 3.754898 16 H 4.139179 5.183284 3.977403 3.512351 4.177545 11 12 13 14 15 11 H 0.000000 12 C 2.121162 0.000000 13 H 2.659351 1.076906 0.000000 14 C 3.063443 1.314903 2.059473 0.000000 15 H 3.291926 2.094750 3.033614 1.071748 0.000000 16 H 3.991904 2.085432 2.386807 1.074416 1.823440 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 2.415862 0.634859 0.056581 2 1 0 2.640035 0.694011 1.104497 3 1 0 3.058687 1.194777 -0.595906 4 6 0 1.409515 -0.080259 -0.398433 5 1 0 1.214391 -0.107275 -1.458930 6 6 0 0.481404 -0.937494 0.428300 7 1 0 0.912055 -1.932241 0.506973 8 1 0 0.402894 -0.527354 1.427765 9 6 0 -0.950776 -1.082916 -0.180277 10 1 0 -1.436232 -1.938686 0.270144 11 1 0 -0.862402 -1.298702 -1.244584 12 6 0 -1.875184 0.118400 -0.034038 13 1 0 -2.924529 -0.123418 -0.045214 14 6 0 -1.522465 1.379132 0.088910 15 1 0 -0.497449 1.692073 0.081634 16 1 0 -2.257585 2.156482 0.187361 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0222880 2.2393127 1.7740480 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2964637716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\optimisation gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998238 -0.049062 -0.019317 0.027215 Ang= -6.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723286. 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(RHF) = -231.686760482 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0019 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 0.000122644 -0.002277709 -0.000129444 2 1 0.001012653 -0.001055244 -0.000443205 3 1 -0.000782624 0.000373523 -0.000457198 4 6 -0.005237557 0.007141731 0.001971651 5 1 0.001984423 0.000301368 0.000941710 6 6 -0.007267279 -0.005226397 -0.000731514 7 1 -0.000731289 0.000205253 -0.000227054 8 1 0.000724042 -0.000399667 -0.002322994 9 6 0.002260126 0.000779621 0.007234785 10 1 0.000966377 -0.000528502 -0.001574408 11 1 0.001864339 0.000667059 -0.002483890 12 6 0.002601265 -0.000260465 -0.003051017 13 1 0.000102851 0.000714289 -0.000427476 14 6 0.001321590 -0.000093265 0.002602348 15 1 0.001233793 -0.001184462 -0.000675272 16 1 -0.000175357 0.000842867 -0.000227022 ------------------------------------------------------------------- Cartesian Forces: Max 0.007267279 RMS 0.002434631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010148530 RMS 0.002055785 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.57D-03 DEPred=-2.04D-03 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 1.77D+00 DXNew= 4.0576D+00 5.3052D+00 Trust test= 7.73D-01 RLast= 1.77D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.00341 0.00644 0.01294 0.01567 Eigenvalues --- 0.02676 0.02707 0.03093 0.03533 0.03908 Eigenvalues --- 0.04755 0.05131 0.05334 0.09368 0.09996 Eigenvalues --- 0.12967 0.13646 0.15722 0.15953 0.15996 Eigenvalues --- 0.16070 0.16185 0.16457 0.21301 0.22134 Eigenvalues --- 0.23652 0.26920 0.28463 0.29389 0.36249 Eigenvalues --- 0.37114 0.37219 0.37228 0.37230 0.37235 Eigenvalues --- 0.37247 0.37293 0.37450 0.37484 0.53063 Eigenvalues --- 0.58336 0.69289 RFO step: Lambda=-1.26817004D-03 EMin= 1.02266817D-03 Quartic linear search produced a step of -0.21427. Iteration 1 RMS(Cart)= 0.10364402 RMS(Int)= 0.00499527 Iteration 2 RMS(Cart)= 0.00669394 RMS(Int)= 0.00003757 Iteration 3 RMS(Cart)= 0.00001749 RMS(Int)= 0.00003503 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02816 0.00152 0.00071 -0.00025 0.00045 2.02861 R2 2.02868 -0.00036 0.00003 -0.00085 -0.00082 2.02786 R3 2.48638 0.00044 -0.00033 0.00178 0.00144 2.48782 R4 2.03833 -0.00074 -0.00055 -0.00131 -0.00186 2.03647 R5 2.85325 0.00286 -0.00020 0.01126 0.01106 2.86431 R6 2.05379 -0.00012 -0.00031 -0.00059 -0.00090 2.05289 R7 2.04694 0.00069 -0.00044 0.00014 -0.00030 2.04664 R8 2.95345 -0.01015 0.00096 -0.02020 -0.01923 2.93422 R9 2.04483 0.00155 0.00056 0.00186 0.00242 2.04725 R10 2.05895 -0.00060 -0.00065 -0.00293 -0.00358 2.05537 R11 2.87777 -0.00385 -0.00087 -0.00357 -0.00444 2.87334 R12 2.03506 -0.00002 -0.00001 -0.00167 -0.00168 2.03338 R13 2.48481 0.00201 0.00077 -0.00143 -0.00067 2.48414 R14 2.02531 0.00033 0.00047 -0.00185 -0.00138 2.02393 R15 2.03035 -0.00052 -0.00023 -0.00144 -0.00167 2.02868 A1 2.02598 0.00064 0.00019 0.00353 0.00373 2.02971 A2 2.12630 0.00057 0.00051 0.00123 0.00174 2.12804 A3 2.13090 -0.00121 -0.00073 -0.00475 -0.00548 2.12542 A4 2.08516 0.00049 0.00030 -0.00441 -0.00409 2.08107 A5 2.20108 -0.00467 -0.00308 -0.00795 -0.01101 2.19007 A6 1.99646 0.00418 0.00289 0.01209 0.01500 2.01146 A7 1.89201 0.00059 0.00323 -0.01191 -0.00871 1.88330 A8 1.91219 0.00213 -0.00013 0.01845 0.01827 1.93046 A9 1.98548 -0.00237 -0.00672 0.00938 0.00258 1.98805 A10 1.88440 -0.00068 -0.00105 -0.00627 -0.00726 1.87714 A11 1.88192 0.00046 0.00289 -0.01121 -0.00836 1.87356 A12 1.90509 -0.00010 0.00203 0.00013 0.00206 1.90716 A13 1.89928 0.00154 0.00311 -0.01422 -0.01120 1.88809 A14 1.90125 0.00004 -0.00110 0.00089 -0.00026 1.90099 A15 2.03248 -0.00633 -0.00575 0.00250 -0.00330 2.02918 A16 1.86123 -0.00104 -0.00034 -0.00388 -0.00424 1.85699 A17 1.88764 0.00192 0.00303 -0.00637 -0.00344 1.88421 A18 1.87473 0.00423 0.00137 0.02084 0.02225 1.89698 A19 1.99693 0.00042 0.00312 -0.00320 -0.00003 1.99690 A20 2.21743 -0.00248 -0.00484 0.00348 -0.00132 2.21612 A21 2.06877 0.00205 0.00149 -0.00026 0.00127 2.07005 A22 2.13634 0.00012 -0.00045 -0.00045 -0.00092 2.13543 A23 2.11617 -0.00044 0.00070 -0.00264 -0.00195 2.11421 A24 2.03056 0.00034 -0.00025 0.00326 0.00298 2.03354 D1 3.13417 -0.00001 0.00706 0.00437 0.01141 -3.13760 D2 -0.04287 0.00020 0.01347 -0.00518 0.00832 -0.03455 D3 -0.00450 -0.00008 0.00242 -0.00097 0.00143 -0.00308 D4 3.10163 0.00012 0.00883 -0.01052 -0.00166 3.09997 D5 -1.54899 -0.00123 -0.10513 0.03808 -0.06701 -1.61599 D6 0.50347 -0.00051 -0.10460 0.03406 -0.07058 0.43289 D7 2.64098 -0.00071 -0.10669 0.05461 -0.05205 2.58893 D8 1.55872 -0.00109 -0.09901 0.02869 -0.07030 1.48841 D9 -2.67201 -0.00037 -0.09848 0.02467 -0.07388 -2.74588 D10 -0.53451 -0.00057 -0.10057 0.04521 -0.05535 -0.58985 D11 2.82304 -0.00029 -0.08681 0.01643 -0.07039 2.75265 D12 0.80024 0.00008 -0.08750 0.02834 -0.05918 0.74106 D13 -1.32217 -0.00106 -0.08448 -0.00171 -0.08615 -1.40832 D14 0.72413 0.00014 -0.08860 0.03335 -0.05527 0.66886 D15 -1.29867 0.00051 -0.08929 0.04527 -0.04406 -1.34273 D16 2.86210 -0.00063 -0.08628 0.01521 -0.07103 2.79107 D17 -1.31874 0.00075 -0.09011 0.04694 -0.04318 -1.36191 D18 2.94165 0.00112 -0.09080 0.05885 -0.03197 2.90968 D19 0.81924 -0.00002 -0.08778 0.02880 -0.05893 0.76030 D20 -2.69056 -0.00092 0.03406 -0.16098 -0.12690 -2.81747 D21 0.46142 -0.00096 0.04308 -0.16342 -0.12033 0.34109 D22 -0.54652 -0.00184 0.03646 -0.18315 -0.14668 -0.69320 D23 2.60546 -0.00188 0.04548 -0.18559 -0.14010 2.46536 D24 1.45628 0.00004 0.03830 -0.18030 -0.14203 1.31425 D25 -1.67493 -0.00001 0.04732 -0.18273 -0.13545 -1.81038 D26 0.01776 -0.00152 -0.01199 -0.00594 -0.01794 -0.00017 D27 -3.14088 -0.00052 -0.01184 0.00663 -0.00522 3.13709 D28 -3.11306 -0.00156 -0.00267 -0.00845 -0.01111 -3.12417 D29 0.01149 -0.00055 -0.00252 0.00412 0.00161 0.01309 Item Value Threshold Converged? Maximum Force 0.010149 0.000450 NO RMS Force 0.002056 0.000300 NO Maximum Displacement 0.389662 0.001800 NO RMS Displacement 0.104378 0.001200 NO Predicted change in Energy=-9.179660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.928028 2.739109 0.628994 2 1 0 6.537360 1.875461 0.441322 3 1 0 6.129771 3.275096 1.536493 4 6 0 4.990143 3.125184 -0.210345 5 1 0 4.406195 4.001245 0.019560 6 6 0 4.669106 2.463754 -1.535820 7 1 0 5.242598 2.968161 -2.308360 8 1 0 4.975292 1.424934 -1.527499 9 6 0 3.171953 2.553555 -1.937580 10 1 0 3.102273 2.430667 -3.011686 11 1 0 2.807556 3.554725 -1.718787 12 6 0 2.239407 1.543019 -1.288652 13 1 0 1.300331 1.413509 -1.797744 14 6 0 2.461414 0.852540 -0.192297 15 1 0 3.367900 0.946293 0.370351 16 1 0 1.731203 0.162955 0.186826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073496 0.000000 3 H 1.073097 1.823323 0.000000 4 C 1.316500 2.092930 2.091093 0.000000 5 H 2.068906 3.039523 2.408130 1.077653 0.000000 6 C 2.519350 2.783083 3.497274 1.515730 2.202772 7 H 3.024951 3.229730 3.957800 2.118976 2.680680 8 H 2.699116 2.553290 3.760847 2.150805 3.058536 9 C 3.770634 4.176715 4.619361 2.572142 2.729388 10 H 4.618937 4.902177 5.528538 3.448756 3.654501 11 H 3.989317 4.625736 4.659630 2.687673 2.403514 12 C 4.325959 4.644968 5.110427 3.351498 3.528352 13 H 5.390905 5.714305 6.156795 4.366277 4.432309 14 C 4.031262 4.249844 4.723805 3.399956 3.706940 15 H 3.136135 3.303614 3.796201 2.777849 3.245589 16 H 4.944232 5.108482 5.554676 4.421904 4.681457 6 7 8 9 10 6 C 0.000000 7 H 1.086342 0.000000 8 H 1.083036 1.750070 0.000000 9 C 1.552721 2.144049 2.166560 0.000000 10 H 2.152728 2.316151 2.592780 1.083356 0.000000 11 H 2.165424 2.573146 3.044943 1.087657 1.738376 12 C 2.610035 3.477067 2.748829 1.520504 2.121628 13 H 3.538398 4.268388 3.684901 2.195956 2.399012 14 C 3.045483 4.085164 2.903443 2.538568 3.293955 15 H 2.762121 3.844209 2.532714 2.819261 3.702985 16 H 4.110044 5.140529 3.880157 3.507681 4.153653 11 12 13 14 15 11 H 0.000000 12 C 2.134192 0.000000 13 H 2.619688 1.076016 0.000000 14 C 3.122786 1.314550 2.059190 0.000000 15 H 3.388570 2.093292 3.032123 1.071018 0.000000 16 H 4.036584 2.083238 2.384964 1.073532 1.823754 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 2.408407 0.663072 0.018816 2 1 0 2.549140 0.885737 1.059493 3 1 0 3.096103 1.124893 -0.663337 4 6 0 1.450680 -0.138072 -0.398436 5 1 0 1.351105 -0.334551 -1.453337 6 6 0 0.468361 -0.873087 0.491643 7 1 0 0.879850 -1.856052 0.702816 8 1 0 0.351429 -0.357948 1.437120 9 6 0 -0.928338 -1.084592 -0.152901 10 1 0 -1.407680 -1.918688 0.345271 11 1 0 -0.796403 -1.381547 -1.190884 12 6 0 -1.879153 0.100874 -0.102375 13 1 0 -2.913352 -0.151493 -0.259077 14 6 0 -1.561202 1.361782 0.090141 15 1 0 -0.549646 1.681869 0.236349 16 1 0 -2.313072 2.127917 0.104256 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0708635 2.2107925 1.7714140 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2122368315 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\optimisation gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 0.023674 0.005057 -0.004597 Ang= 2.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723184. 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(RHF) = -231.687754003 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0019 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 -0.000516206 -0.000829540 -0.000510678 2 1 0.000471001 -0.001121546 -0.000017508 3 1 -0.000205052 0.000078359 0.000078038 4 6 -0.002489485 0.000824670 0.000107492 5 1 0.000465454 -0.000142547 -0.000420751 6 6 -0.003567473 -0.000107627 0.001052779 7 1 0.000351526 0.000483769 -0.000311516 8 1 0.001377089 -0.000045493 -0.000149252 9 6 0.001617240 -0.002165103 0.002747503 10 1 -0.000446634 -0.000515238 -0.001477984 11 1 -0.000449257 0.000347225 -0.000944882 12 6 0.001081644 0.003502747 -0.001021369 13 1 -0.000489619 0.000742451 -0.000768511 14 6 0.001974363 -0.001201685 0.000819111 15 1 0.000931148 -0.000047151 0.000549669 16 1 -0.000105740 0.000196709 0.000267859 ------------------------------------------------------------------- Cartesian Forces: Max 0.003567473 RMS 0.001191651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005477321 RMS 0.001430871 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -9.94D-04 DEPred=-9.18D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 5.0454D+00 1.2406D+00 Trust test= 1.08D+00 RLast= 4.14D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.00303 0.00685 0.01286 0.01580 Eigenvalues --- 0.02670 0.02750 0.03144 0.03550 0.03897 Eigenvalues --- 0.05058 0.05181 0.05434 0.09520 0.10343 Eigenvalues --- 0.13157 0.13805 0.15600 0.15945 0.15994 Eigenvalues --- 0.16009 0.16235 0.16517 0.21198 0.21968 Eigenvalues --- 0.23639 0.26651 0.28310 0.28874 0.35611 Eigenvalues --- 0.37094 0.37143 0.37223 0.37228 0.37230 Eigenvalues --- 0.37244 0.37257 0.37374 0.37575 0.49740 Eigenvalues --- 0.55148 0.67060 RFO step: Lambda=-7.43404936D-04 EMin= 1.01162016D-03 Quartic linear search produced a step of 0.22366. Iteration 1 RMS(Cart)= 0.06390177 RMS(Int)= 0.00295500 Iteration 2 RMS(Cart)= 0.00445799 RMS(Int)= 0.00003512 Iteration 3 RMS(Cart)= 0.00001190 RMS(Int)= 0.00003462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02861 0.00117 0.00010 -0.00206 -0.00195 2.02666 R2 2.02786 0.00007 -0.00018 0.00014 -0.00004 2.02782 R3 2.48782 0.00008 0.00032 -0.00083 -0.00051 2.48732 R4 2.03647 -0.00046 -0.00042 -0.00178 -0.00220 2.03427 R5 2.86431 -0.00167 0.00247 0.00071 0.00318 2.86750 R6 2.05289 0.00063 -0.00020 0.00092 0.00072 2.05361 R7 2.04664 0.00043 -0.00007 0.00008 0.00002 2.04666 R8 2.93422 -0.00396 -0.00430 -0.00867 -0.01297 2.92124 R9 2.04725 0.00155 0.00054 0.00348 0.00402 2.05127 R10 2.05537 0.00028 -0.00080 -0.00027 -0.00107 2.05431 R11 2.87334 -0.00427 -0.00099 -0.00810 -0.00909 2.86424 R12 2.03338 0.00070 -0.00038 0.00055 0.00017 2.03355 R13 2.48414 0.00239 -0.00015 0.00119 0.00104 2.48518 R14 2.02393 0.00107 -0.00031 -0.00023 -0.00054 2.02339 R15 2.02868 0.00004 -0.00037 -0.00061 -0.00098 2.02770 A1 2.02971 0.00010 0.00083 0.00188 0.00271 2.03241 A2 2.12804 0.00018 0.00039 0.00038 0.00076 2.12880 A3 2.12542 -0.00027 -0.00123 -0.00227 -0.00350 2.12192 A4 2.08107 0.00130 -0.00091 0.00021 -0.00071 2.08036 A5 2.19007 -0.00226 -0.00246 -0.00138 -0.00384 2.18623 A6 2.01146 0.00097 0.00335 0.00129 0.00464 2.01610 A7 1.88330 0.00123 -0.00195 -0.00321 -0.00517 1.87814 A8 1.93046 -0.00021 0.00409 -0.00941 -0.00538 1.92509 A9 1.98805 -0.00263 0.00058 0.00794 0.00849 1.99655 A10 1.87714 -0.00062 -0.00162 -0.00125 -0.00289 1.87425 A11 1.87356 0.00109 -0.00187 0.00125 -0.00061 1.87295 A12 1.90716 0.00126 0.00046 0.00442 0.00485 1.91201 A13 1.88809 0.00212 -0.00250 0.00247 -0.00005 1.88804 A14 1.90099 0.00158 -0.00006 0.00076 0.00069 1.90167 A15 2.02918 -0.00548 -0.00074 0.00660 0.00585 2.03503 A16 1.85699 -0.00096 -0.00095 0.00004 -0.00091 1.85608 A17 1.88421 0.00181 -0.00077 -0.00241 -0.00320 1.88101 A18 1.89698 0.00124 0.00498 -0.00789 -0.00293 1.89405 A19 1.99690 0.00062 -0.00001 -0.00408 -0.00409 1.99281 A20 2.21612 -0.00306 -0.00029 0.00203 0.00174 2.21785 A21 2.07005 0.00244 0.00028 0.00201 0.00230 2.07234 A22 2.13543 0.00004 -0.00021 -0.00453 -0.00489 2.13053 A23 2.11421 0.00008 -0.00044 0.00142 0.00083 2.11504 A24 2.03354 -0.00012 0.00067 0.00298 0.00349 2.03703 D1 -3.13760 -0.00043 0.00255 0.00080 0.00335 -3.13426 D2 -0.03455 -0.00012 0.00186 0.00475 0.00661 -0.02794 D3 -0.00308 -0.00004 0.00032 -0.00156 -0.00124 -0.00432 D4 3.09997 0.00026 -0.00037 0.00240 0.00202 3.10199 D5 -1.61599 -0.00050 -0.01499 -0.00022 -0.01522 -1.63121 D6 0.43289 -0.00064 -0.01579 -0.00889 -0.02467 0.40823 D7 2.58893 -0.00109 -0.01164 -0.00448 -0.01611 2.57281 D8 1.48841 -0.00019 -0.01572 0.00358 -0.01216 1.47626 D9 -2.74588 -0.00033 -0.01652 -0.00509 -0.02160 -2.76749 D10 -0.58985 -0.00079 -0.01238 -0.00068 -0.01305 -0.60290 D11 2.75265 0.00141 -0.01574 0.06384 0.04808 2.80073 D12 0.74106 0.00059 -0.01324 0.06207 0.04883 0.78989 D13 -1.40832 0.00166 -0.01927 0.06716 0.04789 -1.36043 D14 0.66886 0.00072 -0.01236 0.06217 0.04980 0.71866 D15 -1.34273 -0.00010 -0.00985 0.06041 0.05055 -1.29219 D16 2.79107 0.00097 -0.01589 0.06549 0.04961 2.84068 D17 -1.36191 0.00020 -0.00966 0.06067 0.05102 -1.31090 D18 2.90968 -0.00062 -0.00715 0.05890 0.05176 2.96145 D19 0.76030 0.00045 -0.01318 0.06399 0.05082 0.81112 D20 -2.81747 -0.00083 -0.02838 -0.12540 -0.15378 -2.97125 D21 0.34109 -0.00102 -0.02691 -0.12328 -0.15019 0.19091 D22 -0.69320 -0.00041 -0.03281 -0.11953 -0.15233 -0.84553 D23 2.46536 -0.00059 -0.03133 -0.11740 -0.14874 2.31662 D24 1.31425 0.00005 -0.03177 -0.12481 -0.15657 1.15768 D25 -1.81038 -0.00013 -0.03029 -0.12268 -0.15298 -1.96335 D26 -0.00017 -0.00002 -0.00401 0.01807 0.01406 0.01388 D27 3.13709 -0.00020 -0.00117 -0.01830 -0.01947 3.11762 D28 -3.12417 -0.00019 -0.00248 0.02033 0.01785 -3.10632 D29 0.01309 -0.00037 0.00036 -0.01604 -0.01567 -0.00258 Item Value Threshold Converged? Maximum Force 0.005477 0.000450 NO RMS Force 0.001431 0.000300 NO Maximum Displacement 0.238316 0.001800 NO RMS Displacement 0.063437 0.001200 NO Predicted change in Energy=-4.590472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.904568 2.744715 0.642208 2 1 0 6.510407 1.878279 0.462150 3 1 0 6.100029 3.284587 1.548753 4 6 0 4.978230 3.136121 -0.207006 5 1 0 4.400337 4.016706 0.015344 6 6 0 4.665699 2.466691 -1.532425 7 1 0 5.242498 2.974073 -2.301083 8 1 0 4.987281 1.432618 -1.516136 9 6 0 3.178981 2.539558 -1.949590 10 1 0 3.118080 2.360876 -3.018535 11 1 0 2.815826 3.551271 -1.787343 12 6 0 2.233708 1.573021 -1.264327 13 1 0 1.248402 1.539621 -1.695674 14 6 0 2.492050 0.818495 -0.218651 15 1 0 3.443642 0.833362 0.271980 16 1 0 1.740795 0.180216 0.205111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072462 0.000000 3 H 1.073075 1.823957 0.000000 4 C 1.316232 2.092248 2.088819 0.000000 5 H 2.067276 3.037252 2.403392 1.076490 0.000000 6 C 2.518159 2.779839 3.495699 1.517415 2.206480 7 H 3.025542 3.231689 3.956389 2.116897 2.676220 8 H 2.687278 2.536167 3.749872 2.148447 3.060628 9 C 3.766740 4.165595 4.618007 2.574836 2.744931 10 H 4.616588 4.884255 5.532213 3.459170 3.686513 11 H 4.011681 4.637786 4.688992 2.710315 2.444788 12 C 4.299181 4.622127 5.078515 3.330707 3.507626 13 H 5.347694 5.697332 6.091757 4.321639 4.358696 14 C 4.012067 4.211154 4.714110 3.398913 3.731603 15 H 3.137913 3.245468 3.833411 2.808395 3.333887 16 H 4.909655 5.069386 5.517736 4.403203 4.672026 6 7 8 9 10 6 C 0.000000 7 H 1.086724 0.000000 8 H 1.083045 1.748531 0.000000 9 C 1.545855 2.137861 2.164058 0.000000 10 H 2.148219 2.324629 2.571532 1.085486 0.000000 11 H 2.159475 2.546728 3.045893 1.087093 1.739032 12 C 2.604823 3.477158 2.768625 1.515692 2.116619 13 H 3.544578 4.286838 3.744717 2.188946 2.433129 14 C 3.027755 4.067923 2.878679 2.535761 3.257331 15 H 2.723429 3.799892 2.437066 2.813632 3.642359 16 H 4.099032 5.133085 3.882122 3.503942 4.128448 11 12 13 14 15 11 H 0.000000 12 C 2.127412 0.000000 13 H 2.551854 1.076106 0.000000 14 C 3.167601 1.315100 2.061136 0.000000 15 H 3.467275 2.090759 3.031426 1.070732 0.000000 16 H 4.060736 2.083774 2.388182 1.073013 1.825037 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 2.397144 0.666599 0.000686 2 1 0 2.532715 0.909364 1.036475 3 1 0 3.084794 1.116238 -0.689570 4 6 0 1.447317 -0.149105 -0.405418 5 1 0 1.355906 -0.367136 -1.455626 6 6 0 0.463436 -0.867441 0.499303 7 1 0 0.876484 -1.847726 0.721564 8 1 0 0.361749 -0.338475 1.438899 9 6 0 -0.933845 -1.087606 -0.124234 10 1 0 -1.429069 -1.881312 0.426278 11 1 0 -0.813275 -1.450294 -1.141923 12 6 0 -1.863240 0.109492 -0.146672 13 1 0 -2.874151 -0.122642 -0.433339 14 6 0 -1.552870 1.359250 0.120279 15 1 0 -0.556917 1.654780 0.379522 16 1 0 -2.285888 2.140056 0.054060 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0387167 2.2271580 1.7846634 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5083360314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\optimisation gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004136 0.000115 0.001043 Ang= 0.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723199. 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(RHF) = -231.688327481 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0018 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 -0.000696112 0.000542664 -0.000404635 2 1 0.000780768 -0.001834531 0.000103562 3 1 0.000140051 -0.000176390 0.000199684 4 6 -0.003354662 -0.000764495 -0.000624854 5 1 -0.000275885 0.000382065 -0.000588208 6 6 0.000150689 0.000402581 0.001627076 7 1 0.000189253 0.000115570 -0.000553972 8 1 0.001225902 -0.000273541 -0.000419876 9 6 0.000625530 -0.001416831 0.000782300 10 1 -0.000270299 0.000018404 -0.000739044 11 1 -0.000538171 0.000764054 -0.000761529 12 6 0.000109636 0.002366728 0.000986279 13 1 -0.000454498 0.000199194 -0.000876204 14 6 0.001197639 0.001591683 0.000850246 15 1 0.000907630 -0.000983879 0.000664615 16 1 0.000262527 -0.000933277 -0.000245438 ------------------------------------------------------------------- Cartesian Forces: Max 0.003354662 RMS 0.000950507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005409579 RMS 0.001373588 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -5.73D-04 DEPred=-4.59D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 5.0454D+00 1.2205D+00 Trust test= 1.25D+00 RLast= 4.07D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00269 0.00595 0.01315 0.01543 Eigenvalues --- 0.02692 0.02756 0.03396 0.03740 0.03888 Eigenvalues --- 0.05069 0.05170 0.05366 0.09498 0.10294 Eigenvalues --- 0.13081 0.13786 0.15534 0.15943 0.15999 Eigenvalues --- 0.16057 0.16236 0.16491 0.20325 0.21915 Eigenvalues --- 0.24098 0.25750 0.27541 0.29138 0.33332 Eigenvalues --- 0.36944 0.37125 0.37223 0.37229 0.37231 Eigenvalues --- 0.37247 0.37256 0.37379 0.37551 0.42165 Eigenvalues --- 0.54344 0.65558 RFO step: Lambda=-7.11294225D-04 EMin= 1.16632413D-03 Quartic linear search produced a step of 0.56165. Iteration 1 RMS(Cart)= 0.06446807 RMS(Int)= 0.00141751 Iteration 2 RMS(Cart)= 0.00267376 RMS(Int)= 0.00003528 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00003522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02666 0.00191 -0.00110 0.00271 0.00161 2.02827 R2 2.02782 0.00011 -0.00002 0.00021 0.00019 2.02801 R3 2.48732 0.00053 -0.00028 0.00064 0.00036 2.48767 R4 2.03427 0.00034 -0.00123 -0.00025 -0.00148 2.03279 R5 2.86750 -0.00267 0.00179 -0.00443 -0.00264 2.86486 R6 2.05361 0.00055 0.00041 0.00125 0.00166 2.05527 R7 2.04666 0.00062 0.00001 0.00097 0.00098 2.04763 R8 2.92124 -0.00187 -0.00729 -0.01066 -0.01795 2.90329 R9 2.05127 0.00074 0.00226 0.00363 0.00589 2.05717 R10 2.05431 0.00078 -0.00060 0.00109 0.00049 2.05480 R11 2.86424 -0.00207 -0.00511 -0.00559 -0.01069 2.85355 R12 2.03355 0.00076 0.00010 0.00149 0.00159 2.03513 R13 2.48518 0.00166 0.00058 0.00357 0.00415 2.48933 R14 2.02339 0.00110 -0.00030 0.00122 0.00092 2.02431 R15 2.02770 0.00027 -0.00055 -0.00006 -0.00061 2.02709 A1 2.03241 -0.00030 0.00152 0.00023 0.00174 2.03416 A2 2.12880 0.00007 0.00043 0.00030 0.00072 2.12952 A3 2.12192 0.00024 -0.00197 -0.00048 -0.00245 2.11948 A4 2.08036 0.00149 -0.00040 0.00445 0.00405 2.08441 A5 2.18623 -0.00171 -0.00216 -0.00721 -0.00937 2.17687 A6 2.01610 0.00023 0.00261 0.00261 0.00521 2.02131 A7 1.87814 0.00210 -0.00290 0.00670 0.00380 1.88194 A8 1.92509 0.00065 -0.00302 -0.00172 -0.00474 1.92035 A9 1.99655 -0.00465 0.00477 -0.01338 -0.00859 1.98795 A10 1.87425 -0.00095 -0.00162 -0.00628 -0.00795 1.86631 A11 1.87295 0.00136 -0.00034 0.00369 0.00335 1.87630 A12 1.91201 0.00169 0.00272 0.01125 0.01396 1.92597 A13 1.88804 0.00172 -0.00003 0.00176 0.00173 1.88977 A14 1.90167 0.00175 0.00039 0.00573 0.00612 1.90779 A15 2.03503 -0.00541 0.00328 -0.00611 -0.00282 2.03220 A16 1.85608 -0.00102 -0.00051 -0.00570 -0.00622 1.84986 A17 1.88101 0.00212 -0.00180 0.00416 0.00237 1.88338 A18 1.89405 0.00113 -0.00165 -0.00005 -0.00169 1.89236 A19 1.99281 0.00059 -0.00230 -0.00187 -0.00427 1.98854 A20 2.21785 -0.00240 0.00098 -0.00208 -0.00121 2.21665 A21 2.07234 0.00182 0.00129 0.00445 0.00564 2.07798 A22 2.13053 0.00091 -0.00275 0.00259 -0.00027 2.13027 A23 2.11504 -0.00014 0.00046 0.00017 0.00052 2.11556 A24 2.03703 -0.00073 0.00196 -0.00176 0.00009 2.03712 D1 -3.13426 -0.00058 0.00188 0.00125 0.00313 -3.13113 D2 -0.02794 -0.00040 0.00371 -0.00410 -0.00039 -0.02833 D3 -0.00432 0.00000 -0.00070 0.00608 0.00538 0.00106 D4 3.10199 0.00018 0.00114 0.00073 0.00186 3.10386 D5 -1.63121 -0.00063 -0.00855 -0.05067 -0.05924 -1.69045 D6 0.40823 -0.00020 -0.01385 -0.05527 -0.06912 0.33910 D7 2.57281 -0.00094 -0.00905 -0.05174 -0.06078 2.51203 D8 1.47626 -0.00043 -0.00683 -0.05580 -0.06264 1.41361 D9 -2.76749 0.00000 -0.01213 -0.06040 -0.07253 -2.84002 D10 -0.60290 -0.00074 -0.00733 -0.05687 -0.06419 -0.66709 D11 2.80073 0.00131 0.02701 0.03621 0.06322 2.86395 D12 0.78989 0.00068 0.02742 0.03899 0.06642 0.85631 D13 -1.36043 0.00171 0.02690 0.03884 0.06574 -1.29469 D14 0.71866 0.00058 0.02797 0.03341 0.06139 0.78005 D15 -1.29219 -0.00006 0.02839 0.03619 0.06459 -1.22760 D16 2.84068 0.00098 0.02786 0.03604 0.06391 2.90459 D17 -1.31090 0.00007 0.02865 0.03293 0.06157 -1.24932 D18 2.96145 -0.00057 0.02907 0.03571 0.06477 3.02622 D19 0.81112 0.00047 0.02854 0.03556 0.06410 0.87522 D20 -2.97125 -0.00022 -0.08637 0.00131 -0.08508 -3.05633 D21 0.19091 -0.00069 -0.08435 -0.02805 -0.11237 0.07854 D22 -0.84553 -0.00001 -0.08556 0.00270 -0.08289 -0.92842 D23 2.31662 -0.00048 -0.08354 -0.02666 -0.11017 2.20644 D24 1.15768 0.00048 -0.08794 -0.00184 -0.08980 1.06788 D25 -1.96335 0.00001 -0.08592 -0.03120 -0.11709 -2.08044 D26 0.01388 -0.00030 0.00789 0.00958 0.01751 0.03139 D27 3.11762 0.00104 -0.01093 0.04235 0.03146 -3.13411 D28 -3.10632 -0.00077 0.01002 -0.02090 -0.01091 -3.11723 D29 -0.00258 0.00057 -0.00880 0.01188 0.00303 0.00045 Item Value Threshold Converged? Maximum Force 0.005410 0.000450 NO RMS Force 0.001374 0.000300 NO Maximum Displacement 0.177697 0.001800 NO RMS Displacement 0.063459 0.001200 NO Predicted change in Energy=-4.831606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.842105 2.714192 0.655610 2 1 0 6.420211 1.825187 0.489889 3 1 0 6.029231 3.244608 1.569583 4 6 0 4.955326 3.142857 -0.217792 5 1 0 4.405668 4.044721 -0.013688 6 6 0 4.665193 2.480183 -1.550081 7 1 0 5.237217 3.002665 -2.313415 8 1 0 5.016301 1.455145 -1.538964 9 6 0 3.186367 2.533934 -1.963089 10 1 0 3.119675 2.301363 -3.024467 11 1 0 2.819929 3.552062 -1.855953 12 6 0 2.248231 1.608948 -1.225184 13 1 0 1.239271 1.618668 -1.601641 14 6 0 2.545459 0.821641 -0.211738 15 1 0 3.527619 0.790137 0.214729 16 1 0 1.802728 0.193898 0.240976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073313 0.000000 3 H 1.073175 1.825750 0.000000 4 C 1.316420 2.093551 2.087662 0.000000 5 H 2.069208 3.039458 2.404763 1.075705 0.000000 6 C 2.510967 2.769582 3.489591 1.516017 2.208084 7 H 3.043718 3.262582 3.970327 2.119140 2.658214 8 H 2.661449 2.494822 3.727100 2.144199 3.066797 9 C 3.734036 4.120336 4.589848 2.558528 2.751243 10 H 4.596196 4.844686 5.519105 3.457622 3.709160 11 H 4.017901 4.631102 4.704088 2.722305 2.480166 12 C 4.204151 4.515934 4.978159 3.270486 3.472067 13 H 5.242274 5.591001 5.970265 4.248206 4.293414 14 C 3.898963 4.063630 4.602232 3.345973 3.726640 15 H 3.041908 3.084498 3.757408 2.785805 3.378677 16 H 4.779160 4.903490 5.379159 4.341164 4.654997 6 7 8 9 10 6 C 0.000000 7 H 1.087602 0.000000 8 H 1.083561 1.744533 0.000000 9 C 1.536357 2.132704 2.166178 0.000000 10 H 2.143459 2.341240 2.553428 1.088605 0.000000 11 H 2.155802 2.520792 3.053128 1.087354 1.737676 12 C 2.589655 3.472856 2.790040 1.510033 2.115720 13 H 3.532961 4.290180 3.781088 2.181637 2.454878 14 C 3.005860 4.052095 2.875399 2.531786 3.229667 15 H 2.695345 3.769552 2.394546 2.810724 3.597584 16 H 4.077829 5.119551 3.884068 3.499732 4.103520 11 12 13 14 15 11 H 0.000000 12 C 2.121414 0.000000 13 H 2.510212 1.076947 0.000000 14 C 3.199059 1.317297 2.067175 0.000000 15 H 3.523745 2.092997 3.036808 1.071216 0.000000 16 H 4.087673 2.085777 2.396391 1.072689 1.825224 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 2.342760 0.678744 -0.009499 2 1 0 2.452751 0.950877 1.022899 3 1 0 3.027322 1.132034 -0.700589 4 6 0 1.424540 -0.174231 -0.412326 5 1 0 1.357503 -0.424717 -1.456310 6 6 0 0.452299 -0.892513 0.502620 7 1 0 0.859249 -1.879086 0.712250 8 1 0 0.381489 -0.372422 1.450563 9 6 0 -0.945154 -1.088613 -0.104884 10 1 0 -1.470349 -1.839842 0.482385 11 1 0 -0.847387 -1.504578 -1.104761 12 6 0 -1.822869 0.137718 -0.181886 13 1 0 -2.820332 -0.060448 -0.536304 14 6 0 -1.491284 1.371481 0.139289 15 1 0 -0.506762 1.626290 0.475878 16 1 0 -2.195239 2.176374 0.054103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8906768 2.3162293 1.8328571 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4929900775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\optimisation gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000930 -0.000234 0.004546 Ang= 0.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723215. 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(RHF) = -231.688893916 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0017 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 -0.000828964 0.001631040 0.000336062 2 1 0.000343461 -0.001217635 0.000202044 3 1 0.000471629 -0.000450613 0.000300998 4 6 -0.000168413 -0.002018588 -0.001045740 5 1 -0.000789037 0.000462156 -0.000497473 6 6 0.003924917 0.002012655 0.002083349 7 1 -0.000106851 0.000387368 -0.000099594 8 1 -0.000240621 -0.000422866 -0.000444697 9 6 -0.001728085 -0.000307816 -0.002921008 10 1 -0.000510803 -0.000041430 0.000859404 11 1 0.000407074 0.000908733 -0.000272236 12 6 -0.000846439 -0.002011977 0.002269618 13 1 -0.000271778 -0.000209090 0.000297493 14 6 0.000682674 0.002503292 -0.001857980 15 1 -0.000137663 -0.000814573 0.000543549 16 1 -0.000201101 -0.000410655 0.000246211 ------------------------------------------------------------------- Cartesian Forces: Max 0.003924917 RMS 0.001220778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002719568 RMS 0.000761126 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -5.66D-04 DEPred=-4.83D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 5.0454D+00 1.0625D+00 Trust test= 1.17D+00 RLast= 3.54D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00220 0.00514 0.01337 0.01579 Eigenvalues --- 0.02699 0.02746 0.03418 0.03742 0.03926 Eigenvalues --- 0.04945 0.05153 0.05323 0.09598 0.10321 Eigenvalues --- 0.13213 0.14288 0.15755 0.15950 0.15993 Eigenvalues --- 0.16154 0.16289 0.16647 0.20839 0.22152 Eigenvalues --- 0.24164 0.26588 0.28771 0.30491 0.30957 Eigenvalues --- 0.36893 0.37134 0.37228 0.37229 0.37237 Eigenvalues --- 0.37253 0.37287 0.37387 0.37605 0.38754 Eigenvalues --- 0.54361 0.66769 RFO step: Lambda=-3.82369582D-04 EMin= 1.15215527D-03 Quartic linear search produced a step of 0.35592. Iteration 1 RMS(Cart)= 0.05984023 RMS(Int)= 0.00099919 Iteration 2 RMS(Cart)= 0.00188671 RMS(Int)= 0.00001562 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00001558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02827 0.00116 0.00057 0.00154 0.00211 2.03038 R2 2.02801 0.00012 0.00007 0.00039 0.00046 2.02846 R3 2.48767 0.00056 0.00013 0.00039 0.00052 2.48820 R4 2.03279 0.00070 -0.00053 0.00180 0.00128 2.03406 R5 2.86486 -0.00150 -0.00094 -0.00271 -0.00365 2.86120 R6 2.05527 0.00020 0.00059 0.00033 0.00092 2.05619 R7 2.04763 0.00032 0.00035 0.00125 0.00160 2.04923 R8 2.90329 0.00272 -0.00639 0.01002 0.00363 2.90692 R9 2.05717 -0.00080 0.00210 -0.00209 0.00001 2.05717 R10 2.05480 0.00069 0.00018 0.00238 0.00256 2.05736 R11 2.85355 0.00179 -0.00381 0.00879 0.00499 2.85853 R12 2.03513 0.00015 0.00057 0.00037 0.00093 2.03607 R13 2.48933 -0.00151 0.00148 -0.00412 -0.00265 2.48668 R14 2.02431 0.00011 0.00033 -0.00090 -0.00057 2.02373 R15 2.02709 0.00048 -0.00022 0.00118 0.00096 2.02805 A1 2.03416 -0.00059 0.00062 -0.00368 -0.00308 2.03108 A2 2.12952 -0.00024 0.00026 -0.00148 -0.00124 2.12828 A3 2.11948 0.00084 -0.00087 0.00524 0.00435 2.12383 A4 2.08441 0.00049 0.00144 0.00155 0.00296 2.08737 A5 2.17687 0.00062 -0.00333 0.00693 0.00357 2.18044 A6 2.02131 -0.00109 0.00186 -0.00805 -0.00621 2.01510 A7 1.88194 0.00079 0.00135 0.00222 0.00358 1.88552 A8 1.92035 0.00071 -0.00169 0.00141 -0.00028 1.92007 A9 1.98795 -0.00181 -0.00306 -0.00127 -0.00433 1.98362 A10 1.86631 -0.00012 -0.00283 0.00420 0.00137 1.86767 A11 1.87630 0.00066 0.00119 0.00041 0.00160 1.87790 A12 1.92597 -0.00012 0.00497 -0.00637 -0.00142 1.92455 A13 1.88977 0.00113 0.00062 0.00525 0.00587 1.89564 A14 1.90779 -0.00015 0.00218 -0.00885 -0.00666 1.90113 A15 2.03220 -0.00183 -0.00100 0.00492 0.00391 2.03611 A16 1.84986 -0.00029 -0.00221 0.00036 -0.00184 1.84802 A17 1.88338 0.00036 0.00084 -0.00416 -0.00334 1.88004 A18 1.89236 0.00090 -0.00060 0.00219 0.00160 1.89395 A19 1.98854 0.00067 -0.00152 -0.00018 -0.00175 1.98680 A20 2.21665 -0.00048 -0.00043 0.00639 0.00591 2.22256 A21 2.07798 -0.00018 0.00201 -0.00611 -0.00415 2.07383 A22 2.13027 0.00119 -0.00009 0.00640 0.00630 2.13657 A23 2.11556 -0.00043 0.00019 -0.00259 -0.00241 2.11315 A24 2.03712 -0.00076 0.00003 -0.00386 -0.00384 2.03328 D1 -3.13113 -0.00055 0.00111 -0.01809 -0.01700 3.13506 D2 -0.02833 -0.00034 -0.00014 -0.00433 -0.00445 -0.03278 D3 0.00106 -0.00006 0.00191 -0.00665 -0.00475 -0.00370 D4 3.10386 0.00015 0.00066 0.00711 0.00779 3.11165 D5 -1.69045 -0.00053 -0.02108 -0.05796 -0.07903 -1.76948 D6 0.33910 0.00017 -0.02460 -0.05093 -0.07552 0.26358 D7 2.51203 -0.00078 -0.02163 -0.05921 -0.08083 2.43120 D8 1.41361 -0.00029 -0.02230 -0.04447 -0.06678 1.34683 D9 -2.84002 0.00040 -0.02582 -0.03744 -0.06327 -2.90329 D10 -0.66709 -0.00055 -0.02285 -0.04572 -0.06857 -0.73567 D11 2.86395 0.00065 0.02250 0.05252 0.07501 2.93897 D12 0.85631 0.00046 0.02364 0.05393 0.07757 0.93387 D13 -1.29469 0.00075 0.02340 0.05461 0.07802 -1.21667 D14 0.78005 0.00031 0.02185 0.05023 0.07208 0.85213 D15 -1.22760 0.00013 0.02299 0.05164 0.07463 -1.15296 D16 2.90459 0.00041 0.02275 0.05232 0.07508 2.97967 D17 -1.24932 0.00014 0.02192 0.04840 0.07030 -1.17902 D18 3.02622 -0.00005 0.02305 0.04980 0.07285 3.09907 D19 0.87522 0.00024 0.02281 0.05048 0.07330 0.94852 D20 -3.05633 -0.00051 -0.03028 -0.04895 -0.07924 -3.13557 D21 0.07854 -0.00045 -0.03999 -0.02983 -0.06981 0.00873 D22 -0.92842 0.00000 -0.02950 -0.04193 -0.07145 -0.99988 D23 2.20644 0.00006 -0.03921 -0.02282 -0.06203 2.14442 D24 1.06788 0.00030 -0.03196 -0.04254 -0.07451 0.99337 D25 -2.08044 0.00036 -0.04167 -0.02342 -0.06508 -2.14552 D26 0.03139 -0.00022 0.00623 -0.01033 -0.00408 0.02732 D27 -3.13411 0.00006 0.01120 -0.01276 -0.00155 -3.13566 D28 -3.11723 -0.00015 -0.00388 0.00968 0.00578 -3.11145 D29 0.00045 0.00013 0.00108 0.00725 0.00831 0.00876 Item Value Threshold Converged? Maximum Force 0.002720 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.155372 0.001800 NO RMS Displacement 0.059324 0.001200 NO Predicted change in Energy=-2.481126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.787893 2.679356 0.668616 2 1 0 6.337992 1.769272 0.515191 3 1 0 5.958548 3.188757 1.597924 4 6 0 4.947106 3.145235 -0.231230 5 1 0 4.411010 4.057906 -0.035709 6 6 0 4.678324 2.508407 -1.578321 7 1 0 5.229861 3.067637 -2.331321 8 1 0 5.061681 1.494119 -1.592417 9 6 0 3.194215 2.522835 -1.982684 10 1 0 3.117150 2.241892 -3.031589 11 1 0 2.820878 3.543571 -1.919411 12 6 0 2.267532 1.622761 -1.195728 13 1 0 1.240996 1.664059 -1.520379 14 6 0 2.584574 0.831071 -0.193583 15 1 0 3.581026 0.765598 0.193267 16 1 0 1.841744 0.227733 0.292149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074430 0.000000 3 H 1.073417 1.825164 0.000000 4 C 1.316696 2.094035 2.090625 0.000000 5 H 2.071782 3.042136 2.412270 1.076380 0.000000 6 C 2.511791 2.771933 3.491472 1.514083 2.202738 7 H 3.076002 3.319087 3.998077 2.120461 2.630776 8 H 2.654136 2.479252 3.722155 2.142928 3.069155 9 C 3.712286 4.085410 4.572280 2.554917 2.761838 10 H 4.584295 4.814233 5.513845 3.465080 3.734605 11 H 4.030872 4.630930 4.726786 2.743988 2.518212 12 C 4.121301 4.417845 4.886761 3.229288 3.445297 13 H 5.147505 5.489443 5.856946 4.194167 4.240724 14 C 3.797473 3.933284 4.489085 3.307314 3.711234 15 H 2.959508 2.951585 3.673877 2.776516 3.403027 16 H 4.660931 4.758397 5.236487 4.292903 4.623726 6 7 8 9 10 6 C 0.000000 7 H 1.088091 0.000000 8 H 1.084408 1.746489 0.000000 9 C 1.538278 2.135934 2.167486 0.000000 10 H 2.149484 2.373979 2.532110 1.088608 0.000000 11 H 2.153604 2.489855 3.054238 1.088708 1.737551 12 C 2.596664 3.486063 2.825098 1.512672 2.115552 13 H 3.539987 4.305659 3.825141 2.183183 2.477418 14 C 3.019063 4.070589 2.921032 2.536654 3.213772 15 H 2.716609 3.793624 2.431408 2.823521 3.576915 16 H 4.092227 5.140719 3.939964 3.503076 4.090322 11 12 13 14 15 11 H 0.000000 12 C 2.125893 0.000000 13 H 2.487533 1.077441 0.000000 14 C 3.223659 1.315897 2.063846 0.000000 15 H 3.571885 2.095066 3.036372 1.070913 0.000000 16 H 4.104203 2.083549 2.389391 1.073196 1.823233 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 2.290849 0.701045 -0.010797 2 1 0 2.375782 0.988878 1.020871 3 1 0 2.961933 1.181960 -0.696793 4 6 0 1.410289 -0.190527 -0.415029 5 1 0 1.353693 -0.446421 -1.459016 6 6 0 0.456040 -0.939246 0.491214 7 1 0 0.856286 -1.938541 0.649810 8 1 0 0.411212 -0.457743 1.461825 9 6 0 -0.958492 -1.092274 -0.093578 10 1 0 -1.510181 -1.807425 0.514095 11 1 0 -0.884748 -1.537479 -1.084355 12 6 0 -1.791547 0.166395 -0.193316 13 1 0 -2.775032 0.006257 -0.603184 14 6 0 -1.440688 1.385584 0.156053 15 1 0 -0.469009 1.614475 0.543746 16 1 0 -2.118641 2.210178 0.045717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7056691 2.3964991 1.8641678 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8909948210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\optimisation gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004139 -0.000777 0.003174 Ang= -0.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723350. 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(RHF) = -231.689112233 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0018 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 -0.000715519 0.000756528 0.000008428 2 1 0.000402586 -0.000215168 -0.000134871 3 1 0.000143444 -0.000175436 -0.000066718 4 6 -0.000577415 -0.000975506 -0.000282038 5 1 0.000076246 0.000461565 -0.000264579 6 6 0.003095264 -0.000461551 0.001638166 7 1 -0.000435409 -0.000028685 -0.000004381 8 1 -0.000260122 -0.000040827 -0.000274976 9 6 -0.002214581 0.000512487 -0.001811326 10 1 0.000388759 0.000170905 0.000598892 11 1 0.000092150 -0.000276329 0.000140444 12 6 -0.001018155 0.000933040 0.001153398 13 1 0.000227056 -0.000463904 -0.000331929 14 6 0.001033729 0.000494887 -0.000602489 15 1 -0.000147341 -0.000431493 0.000142507 16 1 -0.000090691 -0.000260512 0.000091472 ------------------------------------------------------------------- Cartesian Forces: Max 0.003095264 RMS 0.000797495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001837279 RMS 0.000398316 Search for a local minimum. Step number 13 out of a maximum of 78 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= -2.18D-04 DEPred=-2.48D-04 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D+00 1.0051D+00 Trust test= 8.80D-01 RLast= 3.35D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00117 0.00218 0.00596 0.01406 0.01656 Eigenvalues --- 0.02718 0.02828 0.03404 0.03724 0.03952 Eigenvalues --- 0.05047 0.05213 0.05395 0.09531 0.10405 Eigenvalues --- 0.13159 0.14299 0.15665 0.15882 0.15957 Eigenvalues --- 0.16026 0.16268 0.16513 0.20842 0.21914 Eigenvalues --- 0.23922 0.24983 0.28427 0.28973 0.30917 Eigenvalues --- 0.36932 0.37160 0.37168 0.37229 0.37231 Eigenvalues --- 0.37243 0.37287 0.37310 0.37593 0.38225 Eigenvalues --- 0.54383 0.66794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.80739419D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93748 0.06252 Iteration 1 RMS(Cart)= 0.01832211 RMS(Int)= 0.00018416 Iteration 2 RMS(Cart)= 0.00029895 RMS(Int)= 0.00002391 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03038 0.00041 -0.00013 0.00157 0.00144 2.03182 R2 2.02846 -0.00012 -0.00003 -0.00017 -0.00020 2.02827 R3 2.48820 -0.00037 -0.00003 -0.00039 -0.00043 2.48777 R4 2.03406 0.00031 -0.00008 0.00103 0.00095 2.03501 R5 2.86120 -0.00084 0.00023 -0.00399 -0.00376 2.85744 R6 2.05619 -0.00023 -0.00006 -0.00037 -0.00043 2.05576 R7 2.04923 -0.00005 -0.00010 0.00005 -0.00005 2.04918 R8 2.90692 0.00184 -0.00023 0.00866 0.00843 2.91536 R9 2.05717 -0.00065 0.00000 -0.00182 -0.00182 2.05535 R10 2.05736 -0.00028 -0.00016 -0.00028 -0.00044 2.05692 R11 2.85853 0.00007 -0.00031 0.00170 0.00139 2.85992 R12 2.03607 -0.00013 -0.00006 -0.00021 -0.00027 2.03580 R13 2.48668 0.00003 0.00017 -0.00029 -0.00012 2.48656 R14 2.02373 -0.00006 0.00004 -0.00028 -0.00024 2.02349 R15 2.02805 0.00025 -0.00006 0.00095 0.00089 2.02893 A1 2.03108 -0.00016 0.00019 -0.00165 -0.00146 2.02962 A2 2.12828 -0.00009 0.00008 -0.00118 -0.00111 2.12717 A3 2.12383 0.00025 -0.00027 0.00284 0.00256 2.12639 A4 2.08737 0.00006 -0.00019 0.00131 0.00110 2.08847 A5 2.18044 0.00021 -0.00022 0.00184 0.00159 2.18203 A6 2.01510 -0.00028 0.00039 -0.00345 -0.00309 2.01201 A7 1.88552 0.00030 -0.00022 0.00116 0.00092 1.88645 A8 1.92007 0.00063 0.00002 0.00490 0.00491 1.92498 A9 1.98362 -0.00085 0.00027 -0.00516 -0.00490 1.97873 A10 1.86767 -0.00002 -0.00009 0.00200 0.00191 1.86958 A11 1.87790 -0.00007 -0.00010 -0.00221 -0.00232 1.87558 A12 1.92455 0.00004 0.00009 -0.00041 -0.00031 1.92424 A13 1.89564 0.00003 -0.00037 0.00137 0.00101 1.89665 A14 1.90113 0.00029 0.00042 -0.00057 -0.00016 1.90097 A15 2.03611 -0.00102 -0.00024 -0.00420 -0.00445 2.03166 A16 1.84802 -0.00003 0.00012 0.00173 0.00184 1.84986 A17 1.88004 0.00050 0.00021 0.00209 0.00230 1.88234 A18 1.89395 0.00030 -0.00010 0.00016 0.00005 1.89401 A19 1.98680 0.00040 0.00011 0.00227 0.00227 1.98907 A20 2.22256 -0.00076 -0.00037 -0.00293 -0.00340 2.21916 A21 2.07383 0.00036 0.00026 0.00071 0.00087 2.07469 A22 2.13657 0.00052 -0.00039 0.00437 0.00398 2.14054 A23 2.11315 -0.00017 0.00015 -0.00133 -0.00118 2.11198 A24 2.03328 -0.00035 0.00024 -0.00299 -0.00275 2.03053 D1 3.13506 0.00033 0.00106 0.01183 0.01290 -3.13523 D2 -0.03278 0.00009 0.00028 -0.00259 -0.00232 -0.03510 D3 -0.00370 0.00008 0.00030 0.00619 0.00650 0.00281 D4 3.11165 -0.00015 -0.00049 -0.00822 -0.00872 3.10294 D5 -1.76948 -0.00019 0.00494 -0.01165 -0.00672 -1.77621 D6 0.26358 0.00031 0.00472 -0.00592 -0.00120 0.26238 D7 2.43120 0.00022 0.00505 -0.00647 -0.00143 2.42977 D8 1.34683 -0.00041 0.00417 -0.02547 -0.02129 1.32554 D9 -2.90329 0.00009 0.00396 -0.01974 -0.01577 -2.91906 D10 -0.73567 0.00000 0.00429 -0.02029 -0.01600 -0.75166 D11 2.93897 -0.00014 -0.00469 -0.00016 -0.00485 2.93412 D12 0.93387 -0.00027 -0.00485 -0.00264 -0.00748 0.92639 D13 -1.21667 -0.00017 -0.00488 0.00073 -0.00415 -1.22082 D14 0.85213 0.00005 -0.00451 0.00306 -0.00145 0.85068 D15 -1.15296 -0.00008 -0.00467 0.00059 -0.00408 -1.15705 D16 2.97967 0.00002 -0.00469 0.00395 -0.00075 2.97892 D17 -1.17902 0.00009 -0.00439 0.00215 -0.00224 -1.18126 D18 3.09907 -0.00005 -0.00455 -0.00032 -0.00487 3.09419 D19 0.94852 0.00006 -0.00458 0.00304 -0.00154 0.94698 D20 -3.13557 0.00023 0.00495 -0.01241 -0.00745 3.14017 D21 0.00873 -0.00022 0.00436 -0.03978 -0.03542 -0.02669 D22 -0.99988 -0.00003 0.00447 -0.01186 -0.00739 -1.00727 D23 2.14442 -0.00049 0.00388 -0.03923 -0.03536 2.10906 D24 0.99337 0.00035 0.00466 -0.00870 -0.00403 0.98933 D25 -2.14552 -0.00011 0.00407 -0.03607 -0.03200 -2.17752 D26 0.02732 0.00007 0.00025 0.01344 0.01369 0.04100 D27 -3.13566 0.00035 0.00010 0.01649 0.01658 -3.11907 D28 -3.11145 -0.00041 -0.00036 -0.01514 -0.01550 -3.12695 D29 0.00876 -0.00013 -0.00052 -0.01209 -0.01260 -0.00385 Item Value Threshold Converged? Maximum Force 0.001837 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.061097 0.001800 NO RMS Displacement 0.018332 0.001200 NO Predicted change in Energy=-5.117124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.779975 2.686447 0.674705 2 1 0 6.322849 1.769226 0.533166 3 1 0 5.956936 3.206093 1.597013 4 6 0 4.947356 3.148875 -0.234142 5 1 0 4.426443 4.074734 -0.057754 6 6 0 4.680094 2.502898 -1.574927 7 1 0 5.233264 3.054674 -2.331890 8 1 0 5.055216 1.485506 -1.583674 9 6 0 3.191654 2.526728 -1.979931 10 1 0 3.111115 2.243192 -3.026876 11 1 0 2.825231 3.549759 -1.917318 12 6 0 2.263423 1.634173 -1.184864 13 1 0 1.234196 1.682401 -1.499400 14 6 0 2.590724 0.819568 -0.204707 15 1 0 3.592097 0.733267 0.164599 16 1 0 1.849958 0.212669 0.280777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075193 0.000000 3 H 1.073313 1.824897 0.000000 4 C 1.316471 2.093842 2.091807 0.000000 5 H 2.072652 3.043175 2.415617 1.076883 0.000000 6 C 2.510831 2.771457 3.490847 1.512092 2.199278 7 H 3.078002 3.323871 3.997864 2.119237 2.619767 8 H 2.658536 2.483627 3.726968 2.144684 3.070487 9 C 3.711065 4.085810 4.571963 2.552907 2.759672 10 H 4.584865 4.818068 5.514184 3.462861 3.728313 11 H 4.024227 4.626932 4.719768 2.738102 2.509473 12 C 4.114780 4.410080 4.883832 3.225166 3.450416 13 H 5.137990 5.480261 5.849247 4.187957 4.241703 14 C 3.798674 3.921105 4.502564 3.313646 3.739995 15 H 2.976899 2.943818 3.709332 2.798372 3.451229 16 H 4.660450 4.742714 5.249794 4.298875 4.654936 6 7 8 9 10 6 C 0.000000 7 H 1.087863 0.000000 8 H 1.084380 1.747518 0.000000 9 C 1.542741 2.137937 2.171180 0.000000 10 H 2.153439 2.375926 2.537015 1.087645 0.000000 11 H 2.157236 2.493111 3.057007 1.088476 1.737805 12 C 2.597524 3.486180 2.824050 1.513407 2.117190 13 H 3.543041 4.309144 3.827018 2.185279 2.484048 14 C 3.012735 4.062466 2.901507 2.535139 3.203458 15 H 2.709480 3.783493 2.400633 2.824157 3.563247 16 H 4.086375 5.133205 3.920455 3.502259 4.080944 11 12 13 14 15 11 H 0.000000 12 C 2.126402 0.000000 13 H 2.488589 1.077296 0.000000 14 C 3.231404 1.315832 2.064190 0.000000 15 H 3.585399 2.097154 3.038000 1.070786 0.000000 16 H 4.113265 2.083202 2.389206 1.073665 1.821969 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 2.287736 0.706235 -0.021572 2 1 0 2.365619 1.016470 1.004941 3 1 0 2.966132 1.170923 -0.711387 4 6 0 1.411801 -0.196270 -0.410568 5 1 0 1.368609 -0.484909 -1.447149 6 6 0 0.457023 -0.929694 0.504260 7 1 0 0.855648 -1.926658 0.679211 8 1 0 0.403205 -0.433934 1.467176 9 6 0 -0.956551 -1.094247 -0.091373 10 1 0 -1.511659 -1.802244 0.519828 11 1 0 -0.873543 -1.549311 -1.076668 12 6 0 -1.786881 0.165274 -0.212030 13 1 0 -2.765338 0.005636 -0.633581 14 6 0 -1.446198 1.380349 0.160719 15 1 0 -0.485488 1.609607 0.574313 16 1 0 -2.124769 2.204544 0.046700 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7030641 2.3952988 1.8671360 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8799861835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\optimisation gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003213 0.000699 -0.000845 Ang= 0.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723362. 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(RHF) = -231.689151907 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0018 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 -0.000024985 0.000049096 -0.000125536 2 1 -0.000096198 0.000050042 0.000067329 3 1 -0.000155417 -0.000078702 -0.000017518 4 6 0.000441308 0.000360406 -0.000188670 5 1 -0.000116500 -0.000154258 0.000178925 6 6 0.000172616 -0.000447000 0.000273540 7 1 -0.000183448 -0.000076045 -0.000034776 8 1 -0.000169112 0.000157745 -0.000178012 9 6 -0.000752526 0.000687107 0.000153313 10 1 0.000232376 -0.000105236 0.000106967 11 1 0.000334105 -0.000134294 -0.000005557 12 6 0.000304993 -0.000753029 -0.000710278 13 1 0.000045998 0.000257095 0.000263555 14 6 -0.000056970 0.000155278 0.000067279 15 1 -0.000032625 0.000013504 0.000069518 16 1 0.000056384 0.000018293 0.000079922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753029 RMS 0.000271717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304540 RMS 0.000127998 Search for a local minimum. Step number 14 out of a maximum of 78 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 14 DE= -3.97D-05 DEPred=-5.12D-05 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 7.88D-02 DXNew= 5.0454D+00 2.3638D-01 Trust test= 7.75D-01 RLast= 7.88D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00120 0.00218 0.00598 0.01446 0.02053 Eigenvalues --- 0.02710 0.02983 0.03460 0.03828 0.04005 Eigenvalues --- 0.05020 0.05172 0.05402 0.09093 0.10101 Eigenvalues --- 0.13048 0.14145 0.15620 0.15823 0.15959 Eigenvalues --- 0.16014 0.16373 0.16444 0.20525 0.21359 Eigenvalues --- 0.23119 0.24436 0.28632 0.29015 0.30990 Eigenvalues --- 0.36936 0.37034 0.37196 0.37231 0.37234 Eigenvalues --- 0.37241 0.37293 0.37379 0.37523 0.38352 Eigenvalues --- 0.54351 0.66838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-3.98752438D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82106 0.19864 -0.01970 Iteration 1 RMS(Cart)= 0.00643374 RMS(Int)= 0.00001565 Iteration 2 RMS(Cart)= 0.00002466 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03182 -0.00010 -0.00022 0.00013 -0.00009 2.03173 R2 2.02827 -0.00008 0.00004 -0.00025 -0.00020 2.02806 R3 2.48777 -0.00023 0.00009 -0.00045 -0.00036 2.48741 R4 2.03501 -0.00005 -0.00014 0.00011 -0.00003 2.03498 R5 2.85744 0.00003 0.00060 -0.00109 -0.00049 2.85695 R6 2.05576 -0.00011 0.00009 -0.00042 -0.00033 2.05544 R7 2.04918 -0.00021 0.00004 -0.00059 -0.00055 2.04863 R8 2.91536 -0.00013 -0.00144 0.00239 0.00096 2.91631 R9 2.05535 -0.00009 0.00033 -0.00074 -0.00041 2.05494 R10 2.05692 -0.00024 0.00013 -0.00088 -0.00075 2.05617 R11 2.85992 -0.00013 -0.00015 -0.00025 -0.00040 2.85953 R12 2.03580 -0.00011 0.00007 -0.00040 -0.00033 2.03547 R13 2.48656 0.00004 -0.00003 0.00000 -0.00003 2.48653 R14 2.02349 -0.00001 0.00003 -0.00008 -0.00005 2.02344 R15 2.02893 -0.00001 -0.00014 0.00019 0.00005 2.02898 A1 2.02962 0.00002 0.00020 -0.00023 -0.00003 2.02958 A2 2.12717 0.00007 0.00017 -0.00002 0.00015 2.12732 A3 2.12639 -0.00008 -0.00037 0.00026 -0.00012 2.12628 A4 2.08847 -0.00014 -0.00014 -0.00020 -0.00035 2.08812 A5 2.18203 0.00009 -0.00021 0.00073 0.00050 2.18253 A6 2.01201 0.00006 0.00043 -0.00027 0.00016 2.01216 A7 1.88645 0.00013 -0.00009 0.00083 0.00073 1.88718 A8 1.92498 0.00021 -0.00088 0.00319 0.00230 1.92728 A9 1.97873 -0.00017 0.00079 -0.00207 -0.00128 1.97744 A10 1.86958 -0.00001 -0.00032 0.00028 -0.00004 1.86955 A11 1.87558 -0.00009 0.00045 -0.00194 -0.00149 1.87409 A12 1.92424 -0.00007 0.00003 -0.00028 -0.00025 1.92399 A13 1.89665 -0.00009 -0.00006 -0.00169 -0.00176 1.89489 A14 1.90097 -0.00010 -0.00010 0.00001 -0.00009 1.90088 A15 2.03166 -0.00029 0.00087 -0.00293 -0.00206 2.02960 A16 1.84986 0.00007 -0.00037 0.00181 0.00144 1.85130 A17 1.88234 0.00014 -0.00048 0.00115 0.00067 1.88301 A18 1.89401 0.00030 0.00002 0.00209 0.00212 1.89612 A19 1.98907 0.00002 -0.00044 0.00114 0.00070 1.98977 A20 2.21916 -0.00004 0.00073 -0.00170 -0.00096 2.21819 A21 2.07469 0.00002 -0.00024 0.00065 0.00042 2.07511 A22 2.14054 0.00001 -0.00059 0.00099 0.00040 2.14094 A23 2.11198 0.00008 0.00016 0.00013 0.00029 2.11227 A24 2.03053 -0.00009 0.00042 -0.00113 -0.00071 2.02981 D1 -3.13523 -0.00017 -0.00264 -0.00377 -0.00641 3.14154 D2 -0.03510 0.00004 0.00033 0.00418 0.00451 -0.03059 D3 0.00281 0.00002 -0.00126 0.00008 -0.00118 0.00163 D4 3.10294 0.00023 0.00171 0.00803 0.00974 3.11268 D5 -1.77621 -0.00020 -0.00035 -0.01021 -0.01056 -1.78677 D6 0.26238 -0.00003 -0.00127 -0.00763 -0.00891 0.25347 D7 2.42977 -0.00008 -0.00134 -0.00707 -0.00841 2.42136 D8 1.32554 0.00000 0.00249 -0.00257 -0.00008 1.32547 D9 -2.91906 0.00017 0.00158 0.00001 0.00158 -2.91748 D10 -0.75166 0.00012 0.00151 0.00057 0.00208 -0.74959 D11 2.93412 -0.00001 0.00234 -0.00601 -0.00367 2.93045 D12 0.92639 0.00001 0.00287 -0.00725 -0.00439 0.92201 D13 -1.22082 -0.00011 0.00228 -0.00791 -0.00563 -1.22646 D14 0.85068 -0.00001 0.00168 -0.00449 -0.00281 0.84787 D15 -1.15705 0.00001 0.00220 -0.00573 -0.00353 -1.16057 D16 2.97892 -0.00011 0.00161 -0.00639 -0.00477 2.97415 D17 -1.18126 0.00009 0.00179 -0.00357 -0.00178 -1.18305 D18 3.09419 0.00011 0.00231 -0.00481 -0.00250 3.09169 D19 0.94698 -0.00001 0.00172 -0.00547 -0.00375 0.94323 D20 3.14017 -0.00009 -0.00023 0.00199 0.00176 -3.14126 D21 -0.02669 0.00017 0.00496 0.00617 0.01113 -0.01556 D22 -1.00727 -0.00030 -0.00009 -0.00136 -0.00145 -1.00872 D23 2.10906 -0.00004 0.00511 0.00281 0.00792 2.11698 D24 0.98933 0.00000 -0.00075 0.00240 0.00165 0.99099 D25 -2.17752 0.00026 0.00444 0.00657 0.01102 -2.16650 D26 0.04100 -0.00008 -0.00253 -0.00176 -0.00429 0.03672 D27 -3.11907 -0.00018 -0.00300 -0.00279 -0.00579 -3.12486 D28 -3.12695 0.00019 0.00289 0.00260 0.00549 -3.12146 D29 -0.00385 0.00008 0.00242 0.00157 0.00399 0.00014 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.020417 0.001800 NO RMS Displacement 0.006425 0.001200 NO Predicted change in Energy=-9.344852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.774657 2.683073 0.674975 2 1 0 6.313357 1.762989 0.536464 3 1 0 5.946132 3.199603 1.599941 4 6 0 4.949159 3.149678 -0.237946 5 1 0 4.427997 4.075353 -0.061442 6 6 0 4.680486 2.502552 -1.577602 7 1 0 5.231832 3.053522 -2.336234 8 1 0 5.053913 1.484859 -1.587850 9 6 0 3.190945 2.528665 -1.980337 10 1 0 3.110436 2.247706 -3.027754 11 1 0 2.825508 3.551383 -1.913850 12 6 0 2.266185 1.632048 -1.186194 13 1 0 1.236211 1.678718 -1.497911 14 6 0 2.596817 0.822727 -0.202805 15 1 0 3.598340 0.741883 0.167255 16 1 0 1.858555 0.215451 0.286067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075145 0.000000 3 H 1.073205 1.824746 0.000000 4 C 1.316280 2.093718 2.091477 0.000000 5 H 2.072257 3.042878 2.414925 1.076865 0.000000 6 C 2.510757 2.771732 3.490633 1.511832 2.199135 7 H 3.082088 3.329799 4.003128 2.119425 2.620108 8 H 2.659994 2.485209 3.728058 2.145889 3.071214 9 C 3.708112 4.082892 4.567232 2.552039 2.757662 10 H 4.582337 4.816357 5.510248 3.460850 3.724951 11 H 4.019137 4.622497 4.712618 2.734944 2.504782 12 C 4.108282 4.400488 4.874606 3.225016 3.450831 13 H 5.131048 5.470209 5.838932 4.187746 4.242028 14 C 3.785506 3.904265 4.485237 3.308996 3.735343 15 H 2.960128 2.924088 3.688510 2.790409 3.442769 16 H 4.645025 4.722587 5.228739 4.293729 4.649907 6 7 8 9 10 6 C 0.000000 7 H 1.087691 0.000000 8 H 1.084090 1.747122 0.000000 9 C 1.543246 2.137138 2.171227 0.000000 10 H 2.152427 2.372311 2.536210 1.087428 0.000000 11 H 2.157325 2.493325 3.056564 1.088079 1.738257 12 C 2.596117 3.483998 2.820358 1.513197 2.117341 13 H 3.542327 4.307883 3.823679 2.185435 2.485334 14 C 3.008913 4.058482 2.897256 2.534331 3.205418 15 H 2.704722 3.778813 2.398146 2.823245 3.565618 16 H 4.082571 5.129337 3.915773 3.501829 4.083953 11 12 13 14 15 11 H 0.000000 12 C 2.127480 0.000000 13 H 2.491133 1.077122 0.000000 14 C 3.228861 1.315817 2.064284 0.000000 15 H 3.580721 2.097345 3.038106 1.070761 0.000000 16 H 4.111335 2.083378 2.389778 1.073689 1.821564 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 2.282864 0.706211 -0.021838 2 1 0 2.357543 1.020694 1.003570 3 1 0 2.957188 1.174642 -0.712946 4 6 0 1.411785 -0.201461 -0.409063 5 1 0 1.368086 -0.489576 -1.445749 6 6 0 0.454580 -0.931947 0.505150 7 1 0 0.849245 -1.930258 0.680328 8 1 0 0.399237 -0.437197 1.468173 9 6 0 -0.958424 -1.093496 -0.093960 10 1 0 -1.513871 -1.802604 0.515258 11 1 0 -0.873787 -1.545194 -1.080227 12 6 0 -1.785731 0.168262 -0.209252 13 1 0 -2.764532 0.013440 -0.631353 14 6 0 -1.437355 1.382164 0.160140 15 1 0 -0.473975 1.607573 0.569552 16 1 0 -2.111447 2.210087 0.046333 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6933022 2.4043939 1.8713329 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9794990596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\optimisation gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000101 0.000032 0.000793 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723362. 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(RHF) = -231.689158458 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0018 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 -0.000001448 -0.000111156 0.000084316 2 1 0.000026571 0.000090953 -0.000003749 3 1 0.000059077 0.000081982 -0.000043434 4 6 -0.000151100 -0.000128272 0.000119828 5 1 0.000100467 0.000015569 -0.000007657 6 6 0.000030368 0.000229483 -0.000148355 7 1 0.000016107 -0.000008703 -0.000075643 8 1 -0.000071879 0.000039970 0.000013703 9 6 -0.000073571 -0.000062686 0.000095126 10 1 0.000043515 -0.000034197 -0.000042941 11 1 0.000099652 -0.000014384 0.000011929 12 6 0.000134408 -0.000023071 -0.000096164 13 1 -0.000022804 0.000011034 0.000039222 14 6 -0.000145134 -0.000055959 0.000116617 15 1 -0.000062792 -0.000016058 -0.000043233 16 1 0.000018564 -0.000014505 -0.000019563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229483 RMS 0.000079268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000436013 RMS 0.000096993 Search for a local minimum. Step number 15 out of a maximum of 78 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 14 15 DE= -6.55D-06 DEPred=-9.34D-06 R= 7.01D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 5.0454D+00 9.4900D-02 Trust test= 7.01D-01 RLast= 3.16D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00127 0.00218 0.00591 0.01559 0.01982 Eigenvalues --- 0.02761 0.03387 0.03481 0.03877 0.04029 Eigenvalues --- 0.05036 0.05138 0.05411 0.08199 0.09768 Eigenvalues --- 0.13087 0.14065 0.15607 0.15952 0.15958 Eigenvalues --- 0.16019 0.16271 0.16492 0.21051 0.21796 Eigenvalues --- 0.24330 0.25574 0.28614 0.29065 0.32922 Eigenvalues --- 0.36846 0.37016 0.37191 0.37234 0.37237 Eigenvalues --- 0.37245 0.37290 0.37415 0.37589 0.38935 Eigenvalues --- 0.54424 0.66824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.37185775D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73034 0.22052 0.04301 0.00613 Iteration 1 RMS(Cart)= 0.00648669 RMS(Int)= 0.00001570 Iteration 2 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03173 -0.00006 -0.00006 -0.00009 -0.00015 2.03158 R2 2.02806 0.00001 0.00006 -0.00008 -0.00002 2.02804 R3 2.48741 0.00006 0.00012 -0.00009 0.00002 2.48743 R4 2.03498 -0.00004 -0.00005 0.00004 -0.00001 2.03497 R5 2.85695 0.00012 0.00034 -0.00016 0.00018 2.85713 R6 2.05544 0.00006 0.00010 -0.00004 0.00007 2.05551 R7 2.04863 -0.00006 0.00014 -0.00031 -0.00017 2.04847 R8 2.91631 -0.00001 -0.00069 0.00059 -0.00010 2.91621 R9 2.05494 0.00005 0.00020 -0.00024 -0.00004 2.05490 R10 2.05617 -0.00005 0.00021 -0.00036 -0.00015 2.05602 R11 2.85953 0.00010 0.00001 0.00017 0.00017 2.85970 R12 2.03547 0.00001 0.00010 -0.00012 -0.00002 2.03545 R13 2.48653 0.00005 0.00003 -0.00006 -0.00003 2.48651 R14 2.02344 -0.00007 0.00003 -0.00016 -0.00013 2.02331 R15 2.02898 -0.00001 -0.00006 0.00005 -0.00001 2.02897 A1 2.02958 0.00001 0.00010 -0.00011 -0.00001 2.02958 A2 2.12732 0.00005 0.00002 0.00026 0.00028 2.12761 A3 2.12628 -0.00006 -0.00012 -0.00015 -0.00028 2.12600 A4 2.08812 -0.00010 0.00002 -0.00053 -0.00050 2.08762 A5 2.18253 0.00013 -0.00024 0.00084 0.00061 2.18315 A6 2.01216 -0.00003 0.00015 -0.00035 -0.00020 2.01197 A7 1.88718 -0.00002 -0.00026 0.00062 0.00035 1.88753 A8 1.92728 -0.00004 -0.00086 0.00124 0.00038 1.92766 A9 1.97744 0.00017 0.00061 -0.00007 0.00055 1.97799 A10 1.86955 0.00003 -0.00009 0.00018 0.00009 1.86964 A11 1.87409 -0.00007 0.00051 -0.00118 -0.00067 1.87342 A12 1.92399 -0.00007 0.00009 -0.00081 -0.00072 1.92326 A13 1.89489 -0.00013 0.00039 -0.00140 -0.00101 1.89388 A14 1.90088 -0.00021 0.00007 -0.00096 -0.00089 1.89999 A15 2.02960 0.00044 0.00075 0.00029 0.00104 2.03065 A16 1.85130 0.00008 -0.00047 0.00089 0.00042 1.85172 A17 1.88301 -0.00014 -0.00027 0.00011 -0.00016 1.88284 A18 1.89612 -0.00006 -0.00058 0.00116 0.00058 1.89670 A19 1.98977 -0.00013 -0.00029 -0.00024 -0.00053 1.98924 A20 2.21819 0.00032 0.00039 0.00074 0.00113 2.21932 A21 2.07511 -0.00019 -0.00013 -0.00046 -0.00058 2.07453 A22 2.14094 0.00000 -0.00034 0.00052 0.00018 2.14112 A23 2.11227 0.00001 -0.00001 0.00004 0.00003 2.11230 A24 2.02981 -0.00001 0.00035 -0.00052 -0.00017 2.02964 D1 3.14154 0.00011 0.00120 0.00075 0.00195 -3.13969 D2 -0.03059 0.00001 -0.00107 -0.00034 -0.00141 -0.03200 D3 0.00163 -0.00004 0.00003 -0.00033 -0.00031 0.00132 D4 3.11268 -0.00014 -0.00225 -0.00142 -0.00367 3.10901 D5 -1.78677 0.00007 0.00366 0.00502 0.00869 -1.77808 D6 0.25347 0.00007 0.00292 0.00629 0.00921 0.26268 D7 2.42136 0.00007 0.00283 0.00612 0.00896 2.43032 D8 1.32547 -0.00003 0.00148 0.00397 0.00545 1.33092 D9 -2.91748 -0.00003 0.00074 0.00524 0.00597 -2.91151 D10 -0.74959 -0.00003 0.00065 0.00507 0.00572 -0.74387 D11 2.93045 -0.00005 0.00077 0.00229 0.00306 2.93351 D12 0.92201 0.00004 0.00108 0.00251 0.00358 0.92559 D13 -1.22646 -0.00004 0.00124 0.00153 0.00278 -1.22368 D14 0.84787 -0.00007 0.00039 0.00236 0.00274 0.85062 D15 -1.16057 0.00001 0.00069 0.00257 0.00327 -1.15730 D16 2.97415 -0.00006 0.00086 0.00159 0.00246 2.97661 D17 -1.18305 -0.00003 0.00016 0.00324 0.00340 -1.17964 D18 3.09169 0.00006 0.00047 0.00346 0.00392 3.09562 D19 0.94323 -0.00001 0.00064 0.00248 0.00312 0.94635 D20 -3.14126 -0.00003 0.00038 -0.00883 -0.00845 3.13347 D21 -0.01556 -0.00003 -0.00083 -0.00611 -0.00694 -0.02250 D22 -1.00872 -0.00001 0.00119 -0.01038 -0.00919 -1.01791 D23 2.11698 -0.00001 -0.00002 -0.00766 -0.00768 2.10930 D24 0.99099 -0.00002 0.00021 -0.00870 -0.00849 0.98250 D25 -2.16650 -0.00002 -0.00100 -0.00598 -0.00698 -2.17348 D26 0.03672 -0.00003 0.00051 -0.00213 -0.00162 0.03510 D27 -3.12486 0.00002 0.00076 0.00019 0.00095 -3.12392 D28 -3.12146 -0.00002 -0.00075 0.00072 -0.00004 -3.12150 D29 0.00014 0.00003 -0.00051 0.00303 0.00253 0.00267 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.022034 0.001800 NO RMS Displacement 0.006492 0.001200 NO Predicted change in Energy=-2.271015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.779835 2.687228 0.674681 2 1 0 6.325017 1.771382 0.534062 3 1 0 5.951736 3.205607 1.598519 4 6 0 4.947993 3.148341 -0.235285 5 1 0 4.422129 4.070955 -0.056741 6 6 0 4.680578 2.501767 -1.575569 7 1 0 5.232095 3.053187 -2.333800 8 1 0 5.053864 1.484121 -1.586300 9 6 0 3.191611 2.527329 -1.980244 10 1 0 3.113438 2.243626 -3.027076 11 1 0 2.827466 3.550630 -1.917045 12 6 0 2.264344 1.633173 -1.186074 13 1 0 1.233871 1.686699 -1.494994 14 6 0 2.591866 0.819833 -0.204982 15 1 0 3.593536 0.731631 0.162794 16 1 0 1.851153 0.214700 0.282830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075068 0.000000 3 H 1.073193 1.824667 0.000000 4 C 1.316292 2.093826 2.091319 0.000000 5 H 2.071966 3.042707 2.414210 1.076860 0.000000 6 C 2.511251 2.772758 3.490854 1.511929 2.199087 7 H 3.079757 3.325979 4.000531 2.119796 2.622384 8 H 2.662055 2.488832 3.729982 2.146178 3.070888 9 C 3.711212 4.087961 4.570109 2.552531 2.756233 10 H 4.583608 4.818606 5.511576 3.460954 3.724875 11 H 4.022311 4.626718 4.715856 2.736200 2.504879 12 C 4.114866 4.412147 4.880919 3.225168 3.445897 13 H 5.135595 5.481241 5.842529 4.185447 4.232993 14 C 3.797910 3.922761 4.498140 3.312734 3.733849 15 H 2.977633 2.946169 3.707152 2.798841 3.447586 16 H 4.658485 4.743610 5.243219 4.297105 4.647141 6 7 8 9 10 6 C 0.000000 7 H 1.087727 0.000000 8 H 1.084002 1.747137 0.000000 9 C 1.543192 2.136611 2.170591 0.000000 10 H 2.151613 2.371651 2.533365 1.087408 0.000000 11 H 2.156559 2.490658 3.055602 1.087998 1.738450 12 C 2.596989 3.484431 2.822024 1.513289 2.117286 13 H 3.542685 4.307747 3.826450 2.185148 2.488014 14 C 3.011666 4.060856 2.900130 2.535112 3.203661 15 H 2.708681 3.782524 2.399611 2.824658 3.562569 16 H 4.085336 5.131718 3.919494 3.502368 4.082325 11 12 13 14 15 11 H 0.000000 12 C 2.127925 0.000000 13 H 2.488355 1.077112 0.000000 14 C 3.231706 1.315802 2.063913 0.000000 15 H 3.585994 2.097374 3.037833 1.070692 0.000000 16 H 4.113522 2.083380 2.389241 1.073686 1.821407 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 2.288021 0.705411 -0.022110 2 1 0 2.368770 1.014739 1.004324 3 1 0 2.962357 1.172892 -0.713830 4 6 0 1.411593 -0.196902 -0.409835 5 1 0 1.363721 -0.480734 -1.447513 6 6 0 0.456380 -0.929818 0.504676 7 1 0 0.852675 -1.927669 0.679013 8 1 0 0.400286 -0.435907 1.467987 9 6 0 -0.956918 -1.094163 -0.092833 10 1 0 -1.510270 -1.802467 0.519183 11 1 0 -0.871747 -1.548603 -1.077704 12 6 0 -1.786934 0.165688 -0.210695 13 1 0 -2.762500 0.008582 -0.639365 14 6 0 -1.444893 1.380499 0.161565 15 1 0 -0.485128 1.608922 0.577566 16 1 0 -2.121657 2.205952 0.045730 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7019493 2.3962275 1.8678042 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9014314785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\optimisation gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000156 -0.000063 -0.000616 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723335. 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(RHF) = -231.689159527 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0018 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 0.000016022 -0.000099930 -0.000014828 2 1 0.000000131 0.000011167 -0.000001039 3 1 -0.000016171 0.000025273 0.000012056 4 6 -0.000049028 0.000055307 -0.000010001 5 1 0.000028635 -0.000010420 0.000011191 6 6 -0.000102131 0.000010534 -0.000064149 7 1 0.000053855 -0.000012273 0.000002854 8 1 0.000059214 -0.000005822 0.000058753 9 6 0.000058322 -0.000083123 0.000118909 10 1 -0.000056626 0.000011524 -0.000085401 11 1 -0.000039080 -0.000032340 0.000019092 12 6 0.000017731 0.000234244 0.000016149 13 1 -0.000026110 -0.000056808 -0.000048214 14 6 -0.000020731 -0.000145553 -0.000064481 15 1 0.000071597 0.000047378 0.000024492 16 1 0.000004369 0.000050842 0.000024618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234244 RMS 0.000061171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130479 RMS 0.000043446 Search for a local minimum. Step number 16 out of a maximum of 78 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 14 15 16 DE= -1.07D-06 DEPred=-2.27D-06 R= 4.70D-01 Trust test= 4.70D-01 RLast= 2.92D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00179 0.00219 0.00605 0.01603 0.02085 Eigenvalues --- 0.02781 0.03306 0.03517 0.03877 0.04068 Eigenvalues --- 0.05019 0.05214 0.05470 0.08771 0.09697 Eigenvalues --- 0.13116 0.14027 0.15678 0.15843 0.15958 Eigenvalues --- 0.15992 0.16191 0.16523 0.21138 0.21893 Eigenvalues --- 0.24278 0.25710 0.28647 0.29061 0.34426 Eigenvalues --- 0.36909 0.37023 0.37186 0.37229 0.37238 Eigenvalues --- 0.37266 0.37291 0.37532 0.37713 0.39630 Eigenvalues --- 0.54455 0.66869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.99516879D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56027 0.32937 0.08670 0.01233 0.01133 Iteration 1 RMS(Cart)= 0.00328557 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03158 -0.00001 0.00002 -0.00006 -0.00005 2.03154 R2 2.02804 0.00002 0.00003 0.00002 0.00005 2.02809 R3 2.48743 0.00002 0.00003 0.00000 0.00003 2.48746 R4 2.03497 -0.00002 -0.00003 -0.00005 -0.00008 2.03489 R5 2.85713 -0.00001 0.00010 -0.00002 0.00009 2.85722 R6 2.05551 0.00002 0.00001 0.00004 0.00004 2.05555 R7 2.04847 0.00003 0.00012 -0.00009 0.00002 2.04849 R8 2.91621 -0.00001 -0.00030 0.00025 -0.00005 2.91616 R9 2.05490 0.00008 0.00011 0.00008 0.00018 2.05509 R10 2.05602 -0.00002 0.00013 -0.00015 -0.00002 2.05600 R11 2.85970 -0.00013 -0.00012 -0.00011 -0.00023 2.85947 R12 2.03545 0.00004 0.00004 0.00003 0.00007 2.03552 R13 2.48651 0.00003 0.00005 0.00005 0.00009 2.48660 R14 2.02331 0.00007 0.00007 0.00004 0.00011 2.02343 R15 2.02897 -0.00002 -0.00003 -0.00002 -0.00005 2.02892 A1 2.02958 0.00002 0.00008 0.00003 0.00010 2.02968 A2 2.12761 0.00002 -0.00010 0.00020 0.00010 2.12770 A3 2.12600 -0.00003 0.00002 -0.00023 -0.00020 2.12580 A4 2.08762 0.00001 0.00020 -0.00025 -0.00005 2.08757 A5 2.18315 -0.00006 -0.00040 0.00019 -0.00021 2.18294 A6 2.01197 0.00005 0.00021 0.00004 0.00026 2.01223 A7 1.88753 0.00001 -0.00030 0.00044 0.00014 1.88768 A8 1.92766 -0.00005 -0.00053 -0.00019 -0.00072 1.92694 A9 1.97799 -0.00004 0.00007 -0.00009 -0.00003 1.97796 A10 1.86964 -0.00002 -0.00010 0.00000 -0.00009 1.86954 A11 1.87342 0.00006 0.00050 0.00012 0.00062 1.87404 A12 1.92326 0.00005 0.00037 -0.00025 0.00012 1.92338 A13 1.89388 0.00006 0.00055 -0.00007 0.00048 1.89435 A14 1.89999 0.00007 0.00048 -0.00044 0.00004 1.90003 A15 2.03065 -0.00011 -0.00017 0.00005 -0.00012 2.03052 A16 1.85172 -0.00003 -0.00037 0.00023 -0.00013 1.85159 A17 1.88284 0.00003 -0.00002 0.00009 0.00007 1.88291 A18 1.89670 -0.00001 -0.00051 0.00017 -0.00034 1.89636 A19 1.98924 0.00007 0.00012 0.00009 0.00022 1.98946 A20 2.21932 -0.00012 -0.00038 0.00010 -0.00028 2.21905 A21 2.07453 0.00005 0.00024 -0.00019 0.00005 2.07458 A22 2.14112 -0.00005 -0.00029 -0.00004 -0.00033 2.14079 A23 2.11230 0.00002 0.00001 0.00012 0.00013 2.11243 A24 2.02964 0.00003 0.00026 -0.00010 0.00017 2.02981 D1 -3.13969 0.00000 -0.00026 0.00088 0.00062 -3.13907 D2 -0.03200 0.00001 0.00023 0.00033 0.00056 -0.03144 D3 0.00132 0.00000 0.00016 -0.00021 -0.00005 0.00128 D4 3.10901 0.00001 0.00066 -0.00076 -0.00010 3.10891 D5 -1.77808 0.00002 -0.00160 -0.00203 -0.00363 -1.78171 D6 0.26268 -0.00003 -0.00218 -0.00187 -0.00406 0.25862 D7 2.43032 -0.00004 -0.00206 -0.00242 -0.00448 2.42584 D8 1.33092 0.00003 -0.00113 -0.00256 -0.00368 1.32723 D9 -2.91151 -0.00002 -0.00171 -0.00240 -0.00412 -2.91562 D10 -0.74387 -0.00003 -0.00159 -0.00295 -0.00454 -0.74841 D11 2.93351 0.00004 -0.00168 -0.00093 -0.00261 2.93091 D12 0.92559 0.00000 -0.00179 -0.00093 -0.00273 0.92286 D13 -1.22368 0.00005 -0.00138 -0.00084 -0.00222 -1.22590 D14 0.85062 0.00001 -0.00168 -0.00151 -0.00319 0.84743 D15 -1.15730 -0.00002 -0.00180 -0.00151 -0.00331 -1.16061 D16 2.97661 0.00002 -0.00139 -0.00141 -0.00280 2.97381 D17 -1.17964 -0.00002 -0.00204 -0.00144 -0.00349 -1.18313 D18 3.09562 -0.00006 -0.00216 -0.00145 -0.00361 3.09201 D19 0.94635 -0.00001 -0.00175 -0.00135 -0.00310 0.94325 D20 3.13347 0.00002 0.00460 0.00060 0.00520 3.13867 D21 -0.02250 -0.00001 0.00345 0.00102 0.00447 -0.01803 D22 -1.01791 0.00005 0.00519 0.00061 0.00580 -1.01211 D23 2.10930 0.00002 0.00404 0.00103 0.00507 2.11437 D24 0.98250 0.00002 0.00449 0.00101 0.00550 0.98800 D25 -2.17348 -0.00001 0.00335 0.00143 0.00478 -2.16870 D26 0.03510 0.00005 0.00091 0.00008 0.00099 0.03609 D27 -3.12392 -0.00003 -0.00015 -0.00071 -0.00086 -3.12478 D28 -3.12150 0.00002 -0.00029 0.00052 0.00023 -3.12127 D29 0.00267 -0.00006 -0.00135 -0.00027 -0.00162 0.00105 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.010114 0.001800 NO RMS Displacement 0.003284 0.001200 NO Predicted change in Energy=-7.027858D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.777767 2.685423 0.674920 2 1 0 6.319665 1.767462 0.535590 3 1 0 5.950789 3.204125 1.598396 4 6 0 4.948832 3.149205 -0.236365 5 1 0 4.426739 4.074174 -0.059197 6 6 0 4.680333 2.502297 -1.576324 7 1 0 5.232023 3.052822 -2.335113 8 1 0 5.053338 1.484526 -1.586182 9 6 0 3.191090 2.527987 -1.979869 10 1 0 3.111794 2.246636 -3.027352 11 1 0 2.826380 3.550905 -1.913998 12 6 0 2.264993 1.631956 -1.186682 13 1 0 1.234962 1.681589 -1.497849 14 6 0 2.593392 0.820478 -0.204274 15 1 0 3.594723 0.736535 0.165591 16 1 0 1.853712 0.214089 0.283484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075044 0.000000 3 H 1.073218 1.824727 0.000000 4 C 1.316308 2.093875 2.091240 0.000000 5 H 2.071915 3.042673 2.413986 1.076818 0.000000 6 C 2.511174 2.772648 3.490769 1.511976 2.199268 7 H 3.081090 3.328071 4.001501 2.119960 2.621343 8 H 2.660738 2.487077 3.728803 2.145712 3.070925 9 C 3.709931 4.085819 4.569145 2.552523 2.757989 10 H 4.583314 4.818154 5.511282 3.461062 3.725443 11 H 4.020228 4.624305 4.713714 2.735072 2.505044 12 C 4.112777 4.407375 4.879904 3.226165 3.450912 13 H 5.134752 5.476902 5.843276 4.187848 4.240475 14 C 3.793579 3.915264 4.494831 3.312416 3.737478 15 H 2.970397 2.936838 3.700402 2.795739 3.447116 16 H 4.653914 4.735109 5.239785 4.297082 4.651682 6 7 8 9 10 6 C 0.000000 7 H 1.087750 0.000000 8 H 1.084015 1.747105 0.000000 9 C 1.543164 2.137068 2.170661 0.000000 10 H 2.152013 2.371604 2.535227 1.087505 0.000000 11 H 2.156558 2.492498 3.055606 1.087986 1.738430 12 C 2.596764 3.484397 2.820675 1.513166 2.117302 13 H 3.542641 4.307876 3.824478 2.185216 2.486194 14 C 3.011040 4.060321 2.898615 2.534870 3.205064 15 H 2.707532 3.781462 2.399116 2.824043 3.564900 16 H 4.084675 5.131125 3.917559 3.502209 4.083583 11 12 13 14 15 11 H 0.000000 12 C 2.127559 0.000000 13 H 2.490007 1.077150 0.000000 14 C 3.229964 1.315852 2.064019 0.000000 15 H 3.582697 2.097285 3.037866 1.070753 0.000000 16 H 4.112098 2.083479 2.389467 1.073658 1.821529 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 2.285903 0.706336 -0.021846 2 1 0 2.363399 1.018813 1.003859 3 1 0 2.961453 1.172664 -0.713199 4 6 0 1.412311 -0.198864 -0.409296 5 1 0 1.368175 -0.486123 -1.446152 6 6 0 0.455783 -0.930466 0.504970 7 1 0 0.851404 -1.928327 0.680919 8 1 0 0.399641 -0.435201 1.467596 9 6 0 -0.957204 -1.093863 -0.093463 10 1 0 -1.511208 -1.803374 0.516734 11 1 0 -0.871581 -1.546345 -1.079183 12 6 0 -1.786917 0.166186 -0.209755 13 1 0 -2.764297 0.009281 -0.634444 14 6 0 -1.442735 1.381086 0.160415 15 1 0 -0.480971 1.608963 0.572233 16 1 0 -2.118859 2.207155 0.045489 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6991351 2.3987069 1.8686512 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9215121942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\optimisation gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000204 0.000088 0.000134 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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(RHF) = -231.689160167 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0018 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 0.000041372 0.000008881 -0.000011979 2 1 -0.000008535 -0.000010181 0.000004413 3 1 -0.000015399 -0.000005887 0.000012264 4 6 0.000005798 0.000021649 -0.000044400 5 1 -0.000013046 0.000002069 0.000007647 6 6 -0.000022378 -0.000028494 0.000012777 7 1 -0.000000182 0.000009133 0.000019519 8 1 0.000019185 -0.000015732 -0.000000805 9 6 0.000019355 -0.000013370 0.000020183 10 1 -0.000007291 0.000006437 -0.000003343 11 1 -0.000024605 0.000007648 -0.000011268 12 6 0.000016670 0.000020759 0.000021139 13 1 -0.000002634 -0.000007371 -0.000010812 14 6 -0.000006554 0.000010690 0.000001496 15 1 -0.000000886 -0.000006188 -0.000007833 16 1 -0.000000872 -0.000000041 -0.000008997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044400 RMS 0.000015376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021380 RMS 0.000009953 Search for a local minimum. Step number 17 out of a maximum of 78 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 14 15 16 17 DE= -6.40D-07 DEPred=-7.03D-07 R= 9.11D-01 Trust test= 9.11D-01 RLast= 1.87D-02 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00196 0.00223 0.00606 0.01605 0.02062 Eigenvalues --- 0.02767 0.03446 0.03727 0.03876 0.04276 Eigenvalues --- 0.05062 0.05211 0.05695 0.08697 0.09758 Eigenvalues --- 0.13118 0.14113 0.15669 0.15696 0.15960 Eigenvalues --- 0.16031 0.16179 0.16519 0.21174 0.21962 Eigenvalues --- 0.24257 0.25618 0.28727 0.28917 0.34424 Eigenvalues --- 0.36921 0.37031 0.37150 0.37205 0.37241 Eigenvalues --- 0.37252 0.37298 0.37571 0.37866 0.39565 Eigenvalues --- 0.54378 0.67034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.11956759D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.67488 0.16867 0.10944 0.03808 0.00893 Iteration 1 RMS(Cart)= 0.00044559 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03154 0.00000 0.00003 -0.00001 0.00002 2.03155 R2 2.02809 0.00001 0.00000 0.00001 0.00001 2.02810 R3 2.48746 0.00002 0.00001 0.00003 0.00003 2.48749 R4 2.03489 0.00001 0.00002 0.00000 0.00002 2.03491 R5 2.85722 -0.00002 0.00000 -0.00004 -0.00004 2.85718 R6 2.05555 -0.00001 -0.00001 0.00000 -0.00001 2.05554 R7 2.04849 0.00002 0.00004 0.00001 0.00005 2.04855 R8 2.91616 0.00001 -0.00009 0.00004 -0.00004 2.91611 R9 2.05509 0.00000 -0.00002 0.00004 0.00002 2.05511 R10 2.05600 0.00001 0.00007 -0.00003 0.00004 2.05604 R11 2.85947 -0.00002 0.00005 -0.00011 -0.00006 2.85941 R12 2.03552 0.00001 0.00000 0.00002 0.00002 2.03553 R13 2.48660 -0.00002 -0.00002 0.00000 -0.00002 2.48658 R14 2.02343 0.00000 -0.00001 0.00002 0.00000 2.02343 R15 2.02892 0.00000 0.00001 -0.00002 -0.00001 2.02891 A1 2.02968 0.00000 -0.00002 0.00003 0.00001 2.02969 A2 2.12770 0.00000 -0.00007 0.00008 0.00000 2.12771 A3 2.12580 0.00000 0.00009 -0.00011 -0.00001 2.12579 A4 2.08757 0.00000 0.00010 -0.00007 0.00003 2.08760 A5 2.18294 -0.00001 -0.00007 0.00000 -0.00007 2.18287 A6 2.01223 0.00001 -0.00003 0.00008 0.00005 2.01227 A7 1.88768 -0.00002 -0.00014 -0.00006 -0.00020 1.88748 A8 1.92694 0.00000 0.00002 -0.00001 0.00001 1.92696 A9 1.97796 0.00000 0.00003 -0.00002 0.00001 1.97797 A10 1.86954 0.00000 0.00000 -0.00001 -0.00001 1.86953 A11 1.87404 0.00000 -0.00001 0.00001 0.00000 1.87404 A12 1.92338 0.00001 0.00009 0.00009 0.00018 1.92356 A13 1.89435 0.00000 0.00008 -0.00003 0.00004 1.89440 A14 1.90003 0.00001 0.00013 0.00001 0.00014 1.90018 A15 2.03052 0.00002 0.00001 0.00006 0.00007 2.03060 A16 1.85159 -0.00001 -0.00011 -0.00004 -0.00014 1.85144 A17 1.88291 -0.00001 -0.00005 0.00000 -0.00005 1.88287 A18 1.89636 -0.00002 -0.00008 -0.00001 -0.00009 1.89627 A19 1.98946 -0.00001 -0.00004 0.00000 -0.00004 1.98942 A20 2.21905 0.00002 -0.00001 0.00006 0.00005 2.21909 A21 2.07458 -0.00001 0.00005 -0.00006 -0.00001 2.07458 A22 2.14079 0.00000 0.00002 -0.00003 0.00000 2.14079 A23 2.11243 -0.00001 -0.00005 0.00002 -0.00003 2.11240 A24 2.02981 0.00000 0.00003 0.00001 0.00004 2.02985 D1 -3.13907 -0.00002 -0.00032 -0.00016 -0.00048 -3.13956 D2 -0.03144 -0.00001 -0.00015 0.00002 -0.00013 -0.03157 D3 0.00128 0.00001 0.00006 0.00011 0.00018 0.00145 D4 3.10891 0.00002 0.00023 0.00030 0.00053 3.10944 D5 -1.78171 0.00000 0.00038 0.00018 0.00056 -1.78115 D6 0.25862 -0.00001 0.00031 0.00013 0.00044 0.25906 D7 2.42584 0.00001 0.00046 0.00022 0.00069 2.42653 D8 1.32723 0.00001 0.00054 0.00036 0.00090 1.32813 D9 -2.91562 0.00000 0.00047 0.00030 0.00077 -2.91485 D10 -0.74841 0.00001 0.00063 0.00040 0.00102 -0.74738 D11 2.93091 -0.00001 0.00058 -0.00048 0.00011 2.93101 D12 0.92286 -0.00001 0.00060 -0.00042 0.00018 0.92304 D13 -1.22590 -0.00001 0.00059 -0.00046 0.00013 -1.22577 D14 0.84743 0.00001 0.00075 -0.00040 0.00035 0.84778 D15 -1.16061 0.00001 0.00077 -0.00034 0.00042 -1.16019 D16 2.97381 0.00001 0.00076 -0.00038 0.00037 2.97418 D17 -1.18313 0.00000 0.00070 -0.00043 0.00027 -1.18286 D18 3.09201 0.00000 0.00072 -0.00038 0.00034 3.09235 D19 0.94325 0.00000 0.00071 -0.00042 0.00029 0.94354 D20 3.13867 0.00001 -0.00038 0.00027 -0.00011 3.13856 D21 -0.01803 0.00000 -0.00058 0.00009 -0.00049 -0.01852 D22 -1.01211 0.00001 -0.00031 0.00027 -0.00004 -1.01215 D23 2.11437 0.00000 -0.00050 0.00009 -0.00042 2.11395 D24 0.98800 -0.00001 -0.00050 0.00022 -0.00028 0.98772 D25 -2.16870 -0.00002 -0.00069 0.00004 -0.00066 -2.16936 D26 0.03609 0.00000 0.00001 0.00005 0.00006 0.03615 D27 -3.12478 0.00001 0.00026 -0.00004 0.00021 -3.12456 D28 -3.12127 -0.00001 -0.00019 -0.00014 -0.00033 -3.12160 D29 0.00105 0.00000 0.00006 -0.00023 -0.00018 0.00087 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001640 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-4.629608D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0732 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.512 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0878 -DE/DX = 0.0 ! ! R7 R(6,8) 1.084 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5432 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0875 -DE/DX = 0.0 ! ! R10 R(9,11) 1.088 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5132 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0771 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3159 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0737 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2922 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9084 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7994 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6088 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0732 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.292 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.1559 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.4056 -DE/DX = 0.0 ! ! A9 A(4,6,9) 113.3288 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.1168 -DE/DX = 0.0 ! ! A11 A(7,6,9) 107.3746 -DE/DX = 0.0 ! ! A12 A(8,6,9) 110.2016 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.5385 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.8639 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.3405 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.088 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.883 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.6535 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9877 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.142 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8649 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.6584 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.0334 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2996 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.8556 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.8012 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0731 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.1275 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -102.0844 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 14.8181 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 138.9904 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 76.0448 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -167.0528 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -42.8805 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 167.9285 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 52.8761 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -70.2391 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 48.5544 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -66.498 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 170.3868 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -67.7883 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 177.1593 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 54.0441 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 179.8328 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -1.033 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.9898 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 121.1444 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 56.6083 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -124.2575 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 2.0678 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.0366 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -178.8355 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0601 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.777767 2.685423 0.674920 2 1 0 6.319665 1.767462 0.535590 3 1 0 5.950789 3.204125 1.598396 4 6 0 4.948832 3.149205 -0.236365 5 1 0 4.426739 4.074174 -0.059197 6 6 0 4.680333 2.502297 -1.576324 7 1 0 5.232023 3.052822 -2.335113 8 1 0 5.053338 1.484526 -1.586182 9 6 0 3.191090 2.527987 -1.979869 10 1 0 3.111794 2.246636 -3.027352 11 1 0 2.826380 3.550905 -1.913998 12 6 0 2.264993 1.631956 -1.186682 13 1 0 1.234962 1.681589 -1.497849 14 6 0 2.593392 0.820478 -0.204274 15 1 0 3.594723 0.736535 0.165591 16 1 0 1.853712 0.214089 0.283484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075044 0.000000 3 H 1.073218 1.824727 0.000000 4 C 1.316308 2.093875 2.091240 0.000000 5 H 2.071915 3.042673 2.413986 1.076818 0.000000 6 C 2.511174 2.772648 3.490769 1.511976 2.199268 7 H 3.081090 3.328071 4.001501 2.119960 2.621343 8 H 2.660738 2.487077 3.728803 2.145712 3.070925 9 C 3.709931 4.085819 4.569145 2.552523 2.757989 10 H 4.583314 4.818154 5.511282 3.461062 3.725443 11 H 4.020228 4.624305 4.713714 2.735072 2.505044 12 C 4.112777 4.407375 4.879904 3.226165 3.450912 13 H 5.134752 5.476902 5.843276 4.187848 4.240475 14 C 3.793579 3.915264 4.494831 3.312416 3.737478 15 H 2.970397 2.936838 3.700402 2.795739 3.447116 16 H 4.653914 4.735109 5.239785 4.297082 4.651682 6 7 8 9 10 6 C 0.000000 7 H 1.087750 0.000000 8 H 1.084015 1.747105 0.000000 9 C 1.543164 2.137068 2.170661 0.000000 10 H 2.152013 2.371604 2.535227 1.087505 0.000000 11 H 2.156558 2.492498 3.055606 1.087986 1.738430 12 C 2.596764 3.484397 2.820675 1.513166 2.117302 13 H 3.542641 4.307876 3.824478 2.185216 2.486194 14 C 3.011040 4.060321 2.898615 2.534870 3.205064 15 H 2.707532 3.781462 2.399116 2.824043 3.564900 16 H 4.084675 5.131125 3.917559 3.502209 4.083583 11 12 13 14 15 11 H 0.000000 12 C 2.127559 0.000000 13 H 2.490007 1.077150 0.000000 14 C 3.229964 1.315852 2.064019 0.000000 15 H 3.582697 2.097285 3.037866 1.070753 0.000000 16 H 4.112098 2.083479 2.389467 1.073658 1.821529 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 2.285903 0.706336 -0.021846 2 1 0 2.363399 1.018813 1.003859 3 1 0 2.961453 1.172664 -0.713199 4 6 0 1.412311 -0.198864 -0.409296 5 1 0 1.368175 -0.486123 -1.446152 6 6 0 0.455783 -0.930466 0.504970 7 1 0 0.851404 -1.928327 0.680919 8 1 0 0.399641 -0.435201 1.467596 9 6 0 -0.957204 -1.093863 -0.093463 10 1 0 -1.511208 -1.803374 0.516734 11 1 0 -0.871581 -1.546345 -1.079183 12 6 0 -1.786917 0.166186 -0.209755 13 1 0 -2.764297 0.009281 -0.634444 14 6 0 -1.442735 1.381086 0.160415 15 1 0 -0.480971 1.608963 0.572233 16 1 0 -2.118859 2.207155 0.045489 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6991351 2.3987069 1.8686512 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17271 -11.17041 -11.16953 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97694 -0.87549 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65624 -0.63294 -0.61761 Alpha occ. eigenvalues -- -0.57447 -0.55079 -0.54388 -0.48575 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27427 0.29064 0.30543 Alpha virt. eigenvalues -- 0.32663 0.34770 0.35549 0.36307 0.37388 Alpha virt. eigenvalues -- 0.39139 0.39763 0.42508 0.50953 0.52383 Alpha virt. eigenvalues -- 0.59570 0.61771 0.87420 0.88871 0.92701 Alpha virt. eigenvalues -- 0.96031 0.97484 1.02562 1.02894 1.05967 Alpha virt. eigenvalues -- 1.08887 1.09456 1.11625 1.12303 1.14122 Alpha virt. eigenvalues -- 1.20391 1.23738 1.29959 1.34395 1.34917 Alpha virt. eigenvalues -- 1.37244 1.37798 1.39580 1.41215 1.43918 Alpha virt. eigenvalues -- 1.45572 1.48267 1.57866 1.63410 1.67202 Alpha virt. eigenvalues -- 1.73038 1.77554 2.02163 2.05142 2.26915 Alpha virt. eigenvalues -- 2.57192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197715 0.400337 0.396764 0.546562 -0.039820 -0.079080 2 H 0.400337 0.472048 -0.021719 -0.055821 0.002297 -0.001589 3 H 0.396764 -0.021719 0.465346 -0.050906 -0.002193 0.002574 4 C 0.546562 -0.055821 -0.050906 5.271341 0.398269 0.264637 5 H -0.039820 0.002297 -0.002193 0.398269 0.456264 -0.040466 6 C -0.079080 -0.001589 0.002574 0.264637 -0.040466 5.445797 7 H -0.000593 0.000127 -0.000070 -0.050389 0.000516 0.388926 8 H 0.001950 0.002022 0.000043 -0.049051 0.002113 0.390936 9 C 0.001826 0.000025 -0.000067 -0.084696 -0.000975 0.254120 10 H -0.000045 0.000000 0.000000 0.003670 -0.000016 -0.040389 11 H 0.000102 0.000003 0.000000 -0.002437 0.002458 -0.043168 12 C 0.000093 -0.000004 0.000000 0.004364 0.000288 -0.071121 13 H 0.000000 0.000000 0.000000 -0.000058 -0.000009 0.002197 14 C -0.001605 -0.000025 0.000009 -0.003300 -0.000007 -0.002014 15 H 0.002511 0.000276 0.000012 0.001547 0.000087 -0.001658 16 H 0.000015 0.000000 0.000000 0.000031 0.000000 -0.000002 7 8 9 10 11 12 1 C -0.000593 0.001950 0.001826 -0.000045 0.000102 0.000093 2 H 0.000127 0.002022 0.000025 0.000000 0.000003 -0.000004 3 H -0.000070 0.000043 -0.000067 0.000000 0.000000 0.000000 4 C -0.050389 -0.049051 -0.084696 0.003670 -0.002437 0.004364 5 H 0.000516 0.002113 -0.000975 -0.000016 0.002458 0.000288 6 C 0.388926 0.390936 0.254120 -0.040389 -0.043168 -0.071121 7 H 0.501097 -0.023217 -0.046787 -0.002449 -0.000896 0.003429 8 H -0.023217 0.491493 -0.039283 -0.001613 0.003140 -0.001169 9 C -0.046787 -0.039283 5.439358 0.388650 0.382858 0.263914 10 H -0.002449 -0.001613 0.388650 0.507676 -0.029116 -0.050222 11 H -0.000896 0.003140 0.382858 -0.029116 0.519197 -0.049242 12 C 0.003429 -0.001169 0.263914 -0.050222 -0.049242 5.253961 13 H -0.000030 0.000004 -0.042542 -0.000554 -0.000599 0.404301 14 C -0.000061 0.001617 -0.069258 0.000788 0.001093 0.547556 15 H 0.000124 0.000412 -0.003630 0.000054 0.000062 -0.048623 16 H 0.000000 -0.000025 0.002569 -0.000055 -0.000053 -0.052778 13 14 15 16 1 C 0.000000 -0.001605 0.002511 0.000015 2 H 0.000000 -0.000025 0.000276 0.000000 3 H 0.000000 0.000009 0.000012 0.000000 4 C -0.000058 -0.003300 0.001547 0.000031 5 H -0.000009 -0.000007 0.000087 0.000000 6 C 0.002197 -0.002014 -0.001658 -0.000002 7 H -0.000030 -0.000061 0.000124 0.000000 8 H 0.000004 0.001617 0.000412 -0.000025 9 C -0.042542 -0.069258 -0.003630 0.002569 10 H -0.000554 0.000788 0.000054 -0.000055 11 H -0.000599 0.001093 0.000062 -0.000053 12 C 0.404301 0.547556 -0.048623 -0.052778 13 H 0.466366 -0.045006 0.002183 -0.002798 14 C -0.045006 5.207978 0.394864 0.396971 15 H 0.002183 0.394864 0.450775 -0.021078 16 H -0.002798 0.396971 -0.021078 0.469749 Mulliken charges: 1 1 C -0.426734 2 H 0.202022 3 H 0.210207 4 C -0.193763 5 H 0.221196 6 C -0.469701 7 H 0.230274 8 H 0.220627 9 C -0.446083 10 H 0.223621 11 H 0.216597 12 C -0.204746 13 H 0.216547 14 C -0.429602 15 H 0.222081 16 H 0.207456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014505 4 C 0.027433 6 C -0.018800 9 C -0.005865 12 C 0.011801 14 C -0.000065 Electronic spatial extent (au): = 702.2459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1274 Y= -0.5199 Z= -0.0293 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0970 YY= -37.8961 ZZ= -38.9875 XY= 1.4891 XZ= 0.7014 YZ= 0.9626 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4368 YY= 0.7641 ZZ= -0.3273 XY= 1.4891 XZ= 0.7014 YZ= 0.9626 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2861 YYY= 0.1518 ZZZ= -0.6328 XYY= -1.6950 XXY= 5.1635 XXZ= -4.5828 XZZ= 4.2998 YZZ= -1.6739 YYZ= 1.5575 XYZ= 0.5799 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.3524 YYYY= -260.9507 ZZZZ= -88.6420 XXXY= 16.2443 XXXZ= 5.0919 YYYX= -5.9790 YYYZ= 0.4052 ZZZX= 0.1225 ZZZY= 3.3113 XXYY= -137.9745 XXZZ= -116.5366 YYZZ= -60.3712 XXYZ= -2.5615 YYXZ= -0.1645 ZZXY= 5.1051 N-N= 2.209215121942D+02 E-N=-9.800721273070D+02 KE= 2.312718690598D+02 1|1| IMPERIAL COLLEGE-CHWS-108|FOpt|RHF|3-21G|C6H10|LNW13|26-Oct-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,5.777766588,2.6854226525,0.6749197102|H,6.3196649989 ,1.7674616481,0.5355904749|H,5.9507885777,3.2041246993,1.5983964017|C, 4.94883221,3.1492049785,-0.23636521|H,4.4267392225,4.0741735625,-0.059 1966972|C,4.6803329185,2.5022973975,-1.5763239126|H,5.2320233535,3.052 8219328,-2.3351131076|H,5.0533383425,1.4845264992,-1.5861819792|C,3.19 10897693,2.5279870103,-1.9798689502|H,3.1117937068,2.2466356387,-3.027 3524697|H,2.826379791,3.5509052914,-1.9139975897|C,2.2649926491,1.6319 563856,-1.1866821413|H,1.2349618637,1.6815886877,-1.4978485021|C,2.593 3915744,0.820478366,-0.2042744655|H,3.5947229063,0.7365352695,0.165590 7634|H,1.8537119477,0.2140892804,0.2834835848||Version=EM64W-G09RevD.0 1|State=1-A|HF=-231.6891602|RMSD=2.755e-009|RMSF=1.538e-005|Dipole=-0. 0230859,0.1009848,-0.183717|Quadrupole=-0.1692004,-0.1567565,0.3259568 ,-0.9023286,0.8734942,-0.7723608|PG=C01 [X(C6H10)]||@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 26 14:39:15 2015.