Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5376. 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 01-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_anti1.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 -5.00933 0.86507 -0.3727 H -4.46239 0.08823 -0.8649 H -6.07887 0.83846 -0.35616 C -4.34744 1.88269 0.22973 H -4.89439 2.65954 0.72193 C -2.8081 1.92099 0.20592 H -2.42519 1.40346 1.06058 H -2.45331 1.4481 -0.68592 C -2.33051 3.38476 0.23564 H -2.6853 3.85766 1.12749 H -2.71343 3.90229 -0.61902 C -0.79117 3.42306 0.21183 H -0.22931 2.62254 0.64586 C -0.14817 4.47066 -0.35884 H -0.71003 5.27118 -0.79287 H 0.92137 4.49727 -0.37538 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 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) 109.4712 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) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 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) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 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 -5.009331 0.865074 -0.372700 2 1 0 -4.462386 0.088225 -0.864896 3 1 0 -6.078872 0.838462 -0.356158 4 6 0 -4.347442 1.882690 0.229734 5 1 0 -4.894388 2.659538 0.721930 6 6 0 -2.808103 1.920992 0.205924 7 1 0 -2.425186 1.403463 1.060581 8 1 0 -2.453312 1.448097 -0.685925 9 6 0 -2.330511 3.384762 0.235642 10 1 0 -2.685302 3.857656 1.127491 11 1 0 -2.713427 3.902290 -0.619015 12 6 0 -0.791171 3.423063 0.211832 13 1 0 -0.229310 2.622544 0.645860 14 6 0 -0.148173 4.470660 -0.358837 15 1 0 -0.710035 5.271178 -0.792866 16 1 0 0.921368 4.497272 -0.375379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096368 3.959267 2.148263 2.790944 8 H 2.640315 2.432624 3.691218 2.148263 3.067328 9 C 3.727598 4.077159 4.569910 2.514809 2.708485 10 H 4.075197 4.619116 4.778395 2.732978 2.545589 11 H 3.815302 4.203142 4.558767 2.732978 2.845902 12 C 4.967682 5.075264 5.912914 3.875582 4.204707 13 H 5.193724 5.159853 6.197126 4.204707 4.665845 14 C 6.052379 6.170434 6.954571 4.967682 5.193724 15 H 6.170433 6.399088 6.975966 5.075263 5.159853 16 H 6.954571 6.975967 7.898773 5.912915 6.197126 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 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.545589 2.845902 2.272510 2.790944 14 C 3.727598 4.075197 3.815302 2.509019 3.003658 15 H 4.077159 4.619116 4.203141 2.691159 3.096368 16 H 4.569911 4.778395 4.558768 3.490808 3.959267 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691219 2.105120 2.425200 1.070000 1.853294 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 3.023687 0.123051 -0.382708 2 1 0 3.009085 1.087425 -0.846031 3 1 0 3.922865 -0.456932 -0.382709 4 6 0 1.903335 -0.363798 0.204111 5 1 0 1.917937 -1.328173 0.667435 6 6 0 0.609191 0.470942 0.204111 7 1 0 0.582871 1.088146 1.077762 8 1 0 0.582871 1.088146 -0.669541 9 6 0 -0.609191 -0.470942 0.204111 10 1 0 -0.582871 -1.088145 1.077763 11 1 0 -0.582871 -1.088146 -0.669540 12 6 0 -1.903335 0.363799 0.204111 13 1 0 -1.917937 1.328173 0.667434 14 6 0 -3.023687 -0.123051 -0.382708 15 1 0 -3.009084 -1.087425 -0.846033 16 1 0 -3.922865 0.456931 -0.382707 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999502 1.3136140 1.2848888 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 211.0228524226 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= 9.01D-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=4722041. 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) = -231.680423482 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213507 0.400240 0.393695 0.540279 -0.038747 -0.085221 2 H 0.400240 0.462601 -0.018942 -0.054058 0.001977 -0.001515 3 H 0.393695 -0.018942 0.465166 -0.051098 -0.001298 0.002660 4 C 0.540279 -0.054058 -0.051098 5.279350 0.398170 0.277474 5 H -0.038747 0.001977 -0.001298 0.398170 0.446715 -0.032732 6 C -0.085221 -0.001515 0.002660 0.277474 -0.032732 5.451894 7 H -0.001315 0.000265 -0.000060 -0.046700 0.001077 0.385055 8 H -0.000123 0.001594 0.000062 -0.044267 0.001708 0.390349 9 C 0.002988 0.000022 -0.000073 -0.079922 -0.002079 0.235495 10 H 0.000064 0.000001 0.000001 -0.000954 0.001798 -0.047788 11 H 0.000156 0.000007 -0.000003 0.000213 0.000480 -0.043420 12 C -0.000070 0.000000 0.000000 0.004623 0.000011 -0.079922 13 H -0.000001 0.000000 0.000000 0.000011 0.000002 -0.002079 14 C 0.000000 0.000000 0.000000 -0.000070 -0.000001 0.002988 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000022 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000073 7 8 9 10 11 12 1 C -0.001315 -0.000123 0.002988 0.000064 0.000156 -0.000070 2 H 0.000265 0.001594 0.000022 0.000001 0.000007 0.000000 3 H -0.000060 0.000062 -0.000073 0.000001 -0.000003 0.000000 4 C -0.046700 -0.044267 -0.079922 -0.000954 0.000213 0.004623 5 H 0.001077 0.001708 -0.002079 0.001798 0.000480 0.000011 6 C 0.385055 0.390349 0.235495 -0.047788 -0.043420 -0.079922 7 H 0.500974 -0.022764 -0.047788 -0.001736 0.003161 -0.000954 8 H -0.022764 0.482023 -0.043420 0.003161 -0.001327 0.000213 9 C -0.047788 -0.043420 5.451894 0.385055 0.390348 0.277474 10 H -0.001736 0.003161 0.385055 0.500974 -0.022764 -0.046700 11 H 0.003161 -0.001327 0.390348 -0.022764 0.482023 -0.044267 12 C -0.000954 0.000213 0.277474 -0.046700 -0.044267 5.279350 13 H 0.001798 0.000480 -0.032732 0.001077 0.001708 0.398170 14 C 0.000064 0.000156 -0.085221 -0.001315 -0.000123 0.540279 15 H 0.000001 0.000007 -0.001515 0.000265 0.001594 -0.054058 16 H 0.000001 -0.000003 0.002660 -0.000060 0.000062 -0.051098 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000011 -0.000070 0.000000 0.000000 5 H 0.000002 -0.000001 0.000000 0.000000 6 C -0.002079 0.002988 0.000022 -0.000073 7 H 0.001798 0.000064 0.000001 0.000001 8 H 0.000480 0.000156 0.000007 -0.000003 9 C -0.032732 -0.085221 -0.001515 0.002660 10 H 0.001077 -0.001315 0.000265 -0.000060 11 H 0.001708 -0.000123 0.001594 0.000062 12 C 0.398170 0.540279 -0.054058 -0.051098 13 H 0.446715 -0.038747 0.001977 -0.001298 14 C -0.038747 5.213507 0.400240 0.393695 15 H 0.001977 0.400240 0.462601 -0.018942 16 H -0.001298 0.393695 -0.018942 0.465166 Mulliken charges: 1 1 C -0.425453 2 H 0.207809 3 H 0.209889 4 C -0.223050 5 H 0.222919 6 C -0.453186 7 H 0.228921 8 H 0.232151 9 C -0.453186 10 H 0.228921 11 H 0.232151 12 C -0.223050 13 H 0.222919 14 C -0.425453 15 H 0.207809 16 H 0.209889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007755 4 C -0.000132 6 C 0.007886 9 C 0.007886 12 C -0.000132 14 C -0.007755 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5340 YY= -37.1809 ZZ= -40.8261 XY= -0.7803 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3537 YY= 1.9994 ZZ= -1.6458 XY= -0.7803 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4851 XYY= 0.0000 XXY= 0.0000 XXZ= -6.7504 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5815 XYZ= -6.0354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.4796 YYYY= -105.2096 ZZZZ= -82.5186 XXXY= -23.1748 XXXZ= -0.0001 YYYX= -0.7668 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.3023 XXZZ= -218.3433 YYZZ= -28.2538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.3463 N-N= 2.110228524226D+02 E-N=-9.601092197387D+02 KE= 2.311245366708D+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 0.018907715 0.044159012 0.025615162 2 1 -0.003039733 -0.003376127 -0.002618289 3 1 -0.002067130 -0.004851984 -0.002465966 4 6 -0.006609673 -0.052750586 -0.029868068 5 1 0.001963675 0.003349002 0.003222664 6 6 -0.029942492 0.021743866 0.004019097 7 1 0.004822500 -0.005543020 0.008535827 8 1 0.003080113 -0.005895823 -0.006313831 9 6 0.030038427 -0.021896161 0.001937813 10 1 -0.004540759 0.005095929 0.008958504 11 1 -0.003276842 0.006208028 -0.005902130 12 6 0.005688516 0.054212420 -0.027332515 13 1 -0.001861713 -0.003510771 0.003109037 14 6 -0.018109990 -0.045424975 0.023921841 15 1 0.002956687 0.003507964 -0.002538837 16 1 0.001990699 0.004973226 -0.002280309 ------------------------------------------------------------------- Cartesian Forces: Max 0.054212420 RMS 0.018669686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042847568 RMS 0.009129283 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 0.01215 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=-1.52241035D-02 EMin= 2.36824039D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859781 RMS(Int)= 0.00198803 Iteration 2 RMS(Cart)= 0.00257176 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R4 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R5 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R6 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R7 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R8 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R9 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R10 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R11 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R12 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R13 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R14 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A2 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A3 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A4 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A5 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A6 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A7 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A8 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A9 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A10 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A11 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A12 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A13 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A14 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A15 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A16 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A17 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A18 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A19 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A20 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A22 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A23 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 -3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D2 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D3 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D4 -3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D5 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D6 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D7 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D8 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D9 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D10 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D11 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D12 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D13 3.14159 0.00047 0.00000 0.00706 0.00700 -3.13459 D14 -1.04720 -0.00262 0.00000 -0.03112 -0.03114 -1.07833 D15 3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D16 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D17 3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D18 1.04720 0.00226 0.00000 0.02998 0.03004 1.07724 D19 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D20 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D21 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D22 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D23 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D24 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D25 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D26 0.00000 -0.00054 0.00000 -0.01344 -0.01347 -0.01348 D27 3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D28 3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D29 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.140402 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.023692 0.872941 -0.376994 2 1 0 -4.523018 0.104794 -0.934063 3 1 0 -6.095127 0.839397 -0.331296 4 6 0 -4.343502 1.823371 0.224203 5 1 0 -4.870022 2.585241 0.768033 6 6 0 -2.822311 1.919229 0.207087 7 1 0 -2.424767 1.392193 1.068555 8 1 0 -2.456371 1.435659 -0.689168 9 6 0 -2.316271 3.386474 0.236435 10 1 0 -2.685456 3.868504 1.136038 11 1 0 -2.710463 3.914880 -0.621716 12 6 0 -0.795239 3.482584 0.209467 13 1 0 -0.252119 2.694370 0.696457 14 6 0 -0.133965 4.463034 -0.363986 15 1 0 -0.651673 5.258214 -0.864703 16 1 0 0.938413 4.495082 -0.351135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072870 0.000000 3 H 1.072934 1.836980 0.000000 4 C 1.314311 2.080220 2.084460 0.000000 5 H 2.065592 3.028227 2.399454 1.073974 0.000000 6 C 2.506381 2.736203 3.488154 1.524304 2.225163 7 H 3.018881 3.173411 3.966953 2.140185 2.737326 8 H 2.646741 2.470264 3.704611 2.132095 3.044779 9 C 3.744899 4.124224 4.592349 2.559903 2.728775 10 H 4.090233 4.671988 4.791077 2.786239 2.560180 11 H 3.829401 4.230801 4.582455 2.785105 2.891892 12 C 5.003397 5.158825 5.947073 3.917062 4.209641 13 H 5.218985 5.254054 6.215943 4.209641 4.619747 14 C 6.066165 6.211524 6.976193 5.003397 5.218985 15 H 6.211524 6.445919 7.031477 5.158824 5.254054 16 H 6.976193 7.031477 7.926860 5.947073 6.215943 6 7 8 9 10 6 C 0.000000 7 H 1.085328 0.000000 8 H 1.082139 1.758544 0.000000 9 C 1.552335 2.163643 2.163804 0.000000 10 H 2.163643 2.490910 3.050015 1.085328 0.000000 11 H 2.163804 3.050015 2.493121 1.082139 1.758544 12 C 2.559903 2.786239 2.785105 1.524304 2.140184 13 H 2.728775 2.560180 2.891892 2.225163 2.737326 14 C 3.744899 4.090233 3.829401 2.506381 3.018881 15 H 4.124224 4.671988 4.230801 2.736203 3.173410 16 H 4.592349 4.791077 4.582455 3.488154 3.966952 11 12 13 14 15 11 H 0.000000 12 C 2.132095 0.000000 13 H 3.044779 1.073974 0.000000 14 C 2.646741 1.314311 2.065592 0.000000 15 H 2.470264 2.080220 3.028227 1.072870 0.000000 16 H 3.704611 2.084460 2.399454 1.072934 1.836980 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 3.031428 0.100163 -0.385759 2 1 0 3.052853 1.033227 -0.914893 3 1 0 3.934433 -0.478553 -0.356471 4 6 0 1.932579 -0.317780 0.201834 5 1 0 1.936043 -1.259862 0.717479 6 6 0 0.623218 0.462639 0.206762 7 1 0 0.591910 1.095811 1.087699 8 1 0 0.595454 1.095147 -0.670841 9 6 0 -0.623218 -0.462639 0.206762 10 1 0 -0.591910 -1.095810 1.087700 11 1 0 -0.595454 -1.095147 -0.670841 12 6 0 -1.932579 0.317780 0.201834 13 1 0 -1.936043 1.259862 0.717479 14 6 0 -3.031428 -0.100163 -0.385759 15 1 0 -3.052853 -1.033227 -0.914893 16 1 0 -3.934433 0.478552 -0.356471 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799322 1.2947869 1.2732418 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 211.3483121945 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000223 Ang= 0.03 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=4721981. 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) = -231.688587660 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 -0.000047027 0.001711976 -0.000178788 2 1 -0.002044122 -0.002065633 -0.001502541 3 1 0.000000142 -0.001983088 -0.000916759 4 6 0.006331741 0.001660368 -0.000302049 5 1 0.000591101 0.001409890 0.002576817 6 6 -0.005262193 0.004764674 -0.000547520 7 1 0.001224552 -0.000242150 0.000527929 8 1 0.002565332 -0.001850598 0.000375842 9 6 0.005237930 -0.004726156 -0.000959159 10 1 -0.001206751 0.000213866 0.000578741 11 1 -0.002550382 0.001826874 0.000552211 12 6 -0.006339537 -0.001647996 -0.000182575 13 1 -0.000509037 -0.001540115 0.002519156 14 6 0.000039848 -0.001700580 -0.000267404 15 1 0.001996412 0.002141355 -0.001460079 16 1 -0.000028010 0.002027312 -0.000813821 ------------------------------------------------------------------- Cartesian Forces: Max 0.006339537 RMS 0.002354371 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 0.004871725 RMS 0.001852889 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= -8.16D-03 DEPred=-8.19D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2455D-01 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.60771 RFO step: Lambda=-2.57020165D-03 EMin= 2.34630964D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253949 RMS(Int)= 0.00755740 Iteration 2 RMS(Cart)= 0.00997613 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R2 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R3 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R4 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R5 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R6 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R7 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R8 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R9 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R10 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R11 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R12 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R13 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R14 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R15 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 A1 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A2 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A3 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A4 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A5 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A6 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A7 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A8 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A9 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A10 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A11 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A12 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A13 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A14 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A15 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A16 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A17 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A18 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A19 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A20 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A21 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A22 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A23 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 3.13214 -0.00005 -0.00053 0.00230 0.00184 3.13398 D2 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D3 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 D4 3.13177 -0.00043 -0.00055 -0.01881 -0.01943 3.11235 D5 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D6 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D7 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D8 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D9 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D10 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D11 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D12 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D13 -3.13459 -0.00093 0.00039 -0.02756 -0.02715 3.12144 D14 -1.07833 -0.00046 -0.00174 -0.01672 -0.01847 -1.09680 D15 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D16 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D17 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D18 1.07724 0.00127 0.00168 0.01608 0.01775 1.09499 D19 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D20 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D21 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D22 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D23 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D24 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D25 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D26 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D27 3.13177 -0.00043 -0.00055 -0.01881 -0.01943 3.11234 D28 3.13214 -0.00005 -0.00053 0.00231 0.00184 3.13398 D29 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.408043 0.001800 NO RMS Displacement 0.122972 0.001200 NO Predicted change in Energy=-1.761880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.006709 0.934771 -0.445258 2 1 0 -4.540541 0.261581 -1.141798 3 1 0 -6.074757 0.869549 -0.362848 4 6 0 -4.308485 1.790464 0.268451 5 1 0 -4.813769 2.453486 0.950775 6 6 0 -2.800319 1.915274 0.233220 7 1 0 -2.378616 1.398479 1.092802 8 1 0 -2.412937 1.436675 -0.660337 9 6 0 -2.337408 3.389071 0.263431 10 1 0 -2.730808 3.860949 1.161406 11 1 0 -2.752948 3.912358 -0.591592 12 6 0 -0.828787 3.513159 0.256441 13 1 0 -0.302354 2.816575 0.887405 14 6 0 -0.153187 4.404756 -0.434737 15 1 0 -0.640972 5.112254 -1.080629 16 1 0 0.917014 4.466563 -0.383514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075018 0.000000 3 H 1.073207 1.824885 0.000000 4 C 1.314955 2.092878 2.089579 0.000000 5 H 2.071866 3.042690 2.413411 1.077254 0.000000 6 C 2.507962 2.766541 3.488665 1.513732 2.204210 7 H 3.080183 3.310574 4.007511 2.134854 2.657665 8 H 2.650626 2.477771 3.717399 2.140307 3.064895 9 C 3.694726 4.075495 4.550604 2.537856 2.734982 10 H 4.040249 4.640618 4.738546 2.751970 2.522706 11 H 3.737228 4.101998 4.510590 2.767996 2.958748 12 C 4.959385 5.128836 5.906979 3.882798 4.181518 13 H 5.239096 5.348635 6.218897 4.181518 4.526446 14 C 5.966371 6.075748 6.896945 4.959385 5.239096 15 H 6.075748 6.224099 6.931217 5.128836 5.348634 16 H 6.896945 6.931217 7.862811 5.906979 6.218897 6 7 8 9 10 6 C 0.000000 7 H 1.088022 0.000000 8 H 1.085157 1.753891 0.000000 9 C 1.545082 2.156852 2.161227 0.000000 10 H 2.156852 2.488474 3.049081 1.088022 0.000000 11 H 2.161227 3.049081 2.499868 1.085157 1.753891 12 C 2.537856 2.751971 2.767996 1.513732 2.134854 13 H 2.734983 2.522707 2.958748 2.204210 2.657665 14 C 3.694726 4.040249 3.737228 2.507962 3.080183 15 H 4.075495 4.640618 4.101998 2.766541 3.310574 16 H 4.550604 4.738546 4.510590 3.488665 4.007511 11 12 13 14 15 11 H 0.000000 12 C 2.140307 0.000000 13 H 3.064895 1.077254 0.000000 14 C 2.650626 1.314956 2.071866 0.000000 15 H 2.477771 2.092878 3.042690 1.075018 0.000000 16 H 3.717399 2.089579 2.413411 1.073207 1.824885 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 2.982212 0.076210 -0.455878 2 1 0 2.974296 0.915650 -1.127401 3 1 0 3.903110 -0.470828 -0.389031 4 6 0 1.923601 -0.262277 0.246886 5 1 0 1.969623 -1.114793 0.903829 6 6 0 0.604803 0.480659 0.232758 7 1 0 0.544482 1.118779 1.111938 8 1 0 0.553229 1.120836 -0.641930 9 6 0 -0.604803 -0.480659 0.232759 10 1 0 -0.544482 -1.118778 1.111938 11 1 0 -0.553229 -1.120836 -0.641930 12 6 0 -1.923601 0.262277 0.246886 13 1 0 -1.969623 1.114793 0.903829 14 6 0 -2.982212 -0.076210 -0.455878 15 1 0 -2.974296 -0.915650 -1.127400 16 1 0 -3.903110 0.470828 -0.389031 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937513 1.3154422 1.3105110 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 212.0453773083 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= 8.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002298 Ang= 0.26 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=4722291. 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) = -231.690652114 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 -0.000834611 -0.000265875 -0.001597585 2 1 -0.000101858 0.000116729 0.000296443 3 1 -0.000174103 0.000201109 -0.000343685 4 6 0.002213622 0.000453894 0.001671890 5 1 0.000062151 -0.000773099 0.000634847 6 6 -0.000958981 -0.000833205 -0.001752434 7 1 -0.000183271 0.000477750 0.000041709 8 1 0.000100660 -0.000491892 0.001018339 9 6 0.000902780 0.000922400 -0.001737546 10 1 0.000184127 -0.000479107 0.000011338 11 1 -0.000067435 0.000439164 0.001044840 12 6 -0.002159051 -0.000540491 0.001716904 13 1 -0.000041055 0.000739610 0.000675158 14 6 0.000782989 0.000347801 -0.001607945 15 1 0.000111249 -0.000131637 0.000286655 16 1 0.000162788 -0.000183152 -0.000358929 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213622 RMS 0.000884209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448636 RMS 0.000506106 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318 Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006 Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244 Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969 Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824 Eigenvalues --- 0.53930 0.59953 RFO step: Lambda=-1.35698468D-03 EMin= 1.28323398D-03 Quartic linear search produced a step of 0.82904. Iteration 1 RMS(Cart)= 0.15709827 RMS(Int)= 0.03593922 Iteration 2 RMS(Cart)= 0.06572707 RMS(Int)= 0.00202379 Iteration 3 RMS(Cart)= 0.00318544 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R2 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R3 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R4 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R5 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R6 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R7 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R8 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R9 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R10 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R11 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R12 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R13 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R14 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R15 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 A1 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A2 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A3 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A4 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A5 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A6 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A7 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A8 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A9 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A10 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A11 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A12 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A13 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A14 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A15 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A16 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A17 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A18 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A19 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A20 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A21 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A22 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A23 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 3.13398 -0.00005 0.00153 -0.01303 -0.01150 3.12248 D2 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D3 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 D4 3.11235 0.00051 -0.01610 0.04587 0.02976 -3.14108 D5 -1.74984 -0.00080 -0.12741 -0.16293 -0.29034 -2.04018 D6 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D7 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14131 D8 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D9 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D10 -0.73244 -0.00058 -0.13381 -0.12467 -0.25848 -0.99092 D11 1.01232 -0.00011 -0.01891 -0.00469 -0.02360 0.98872 D12 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D13 3.12144 -0.00026 -0.02251 -0.00570 -0.02820 3.09325 D14 -1.09680 0.00003 -0.01531 -0.00368 -0.01900 -1.11581 D15 3.14069 0.00007 -0.00030 -0.00886 -0.00916 3.13152 D16 1.01232 -0.00011 -0.01891 -0.00469 -0.02360 0.98872 D17 3.14069 0.00007 -0.00030 -0.00886 -0.00916 3.13152 D18 1.09499 0.00011 0.01471 -0.01403 0.00068 1.09567 D19 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D20 -0.73244 -0.00058 -0.13381 -0.12467 -0.25848 -0.99092 D21 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14131 D22 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D23 -1.74984 -0.00080 -0.12741 -0.16293 -0.29035 -2.04018 D24 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D25 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D26 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D27 3.11234 0.00051 -0.01610 0.04587 0.02976 -3.14108 D28 3.13398 -0.00005 0.00153 -0.01304 -0.01150 3.12248 D29 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.669328 0.001800 NO RMS Displacement 0.217014 0.001200 NO Predicted change in Energy=-1.876775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.967824 1.061323 -0.552996 2 1 0 -4.527967 0.615774 -1.427253 3 1 0 -6.032256 0.953712 -0.462403 4 6 0 -4.252281 1.706614 0.343974 5 1 0 -4.739874 2.152546 1.196371 6 6 0 -2.760301 1.902553 0.291157 7 1 0 -2.305214 1.404578 1.145984 8 1 0 -2.347630 1.443535 -0.601704 9 6 0 -2.375530 3.398784 0.323199 10 1 0 -2.802465 3.852082 1.216541 11 1 0 -2.816340 3.902459 -0.531315 12 6 0 -0.882463 3.592998 0.337917 13 1 0 -0.368061 3.104520 1.150298 14 6 0 -0.195622 4.283839 -0.547489 15 1 0 -0.663016 4.773090 -1.383246 16 1 0 0.871262 4.387559 -0.485818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075320 0.000000 3 H 1.073686 1.818797 0.000000 4 C 1.316418 2.098375 2.094138 0.000000 5 H 2.074370 3.047945 2.420534 1.078510 0.000000 6 C 2.508669 2.780895 3.489103 1.505718 2.191032 7 H 3.177082 3.490615 4.084242 2.127326 2.547462 8 H 2.648372 2.473982 3.719650 2.142711 3.075484 9 C 3.598809 3.929658 4.468466 2.527066 2.811701 10 H 3.950744 4.521138 4.653058 2.732467 2.577282 11 H 3.563904 3.812436 4.363711 2.765826 3.122031 12 C 4.888075 5.026866 5.841807 3.861885 4.206123 13 H 5.313538 5.490214 6.269760 4.206123 4.474498 14 C 5.758347 5.744380 6.720363 4.888075 5.313538 15 H 5.744380 5.676535 6.653144 5.026866 5.490214 16 H 6.720363 6.653144 7.710409 5.841807 6.269760 6 7 8 9 10 6 C 0.000000 7 H 1.088951 0.000000 8 H 1.085447 1.748637 0.000000 9 C 1.545245 2.158420 2.163151 0.000000 10 H 2.158420 2.498502 3.051883 1.088951 0.000000 11 H 2.163151 3.051883 2.504186 1.085447 1.748637 12 C 2.527066 2.732467 2.765826 1.505718 2.127326 13 H 2.811701 2.577282 3.122031 2.191032 2.547462 14 C 3.598809 3.950744 3.563903 2.508669 3.177083 15 H 3.929657 4.521138 3.812436 2.780895 3.490615 16 H 4.468466 4.653058 4.363711 3.489103 4.084242 11 12 13 14 15 11 H 0.000000 12 C 2.142711 0.000000 13 H 3.075484 1.078510 0.000000 14 C 2.648372 1.316418 2.074370 0.000000 15 H 2.473982 2.098375 3.047945 1.075320 0.000000 16 H 3.719650 2.094138 2.420534 1.073686 1.818797 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 2.879056 0.572069 0.025945 2 1 0 2.758927 1.427466 0.666397 3 1 0 3.825883 0.495902 -0.474574 4 6 0 1.925567 -0.319525 -0.143979 5 1 0 2.085300 -1.152294 -0.810436 6 6 0 0.573476 -0.285742 0.517756 7 1 0 0.468412 -1.160226 1.158110 8 1 0 0.483463 0.588344 1.154989 9 6 0 -0.573476 -0.285743 -0.517756 10 1 0 -0.468412 -1.160226 -1.158110 11 1 0 -0.483463 0.588343 -1.154990 12 6 0 -1.925567 -0.319525 0.143979 13 1 0 -2.085300 -1.152294 0.810436 14 6 0 -2.879056 0.572069 -0.025945 15 1 0 -2.758927 1.427466 -0.666397 16 1 0 -3.825883 0.495902 0.474574 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129452 1.3832624 1.3538270 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 212.9139745849 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= 8.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707098 -0.707098 0.003476 -0.003476 Ang= -90.00 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=4722489. 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) = -231.692267179 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 -0.000421948 0.000494629 -0.001568191 2 1 0.001163138 0.000033604 0.001175316 3 1 0.000127852 0.000570019 0.000878378 4 6 -0.002366235 0.000638465 0.000615945 5 1 -0.000212891 -0.001326544 -0.000463966 6 6 0.002679959 -0.004337993 -0.000774919 7 1 -0.000219692 0.001017117 -0.000209867 8 1 -0.000961473 0.000765006 0.000295871 9 6 -0.002699938 0.004369703 -0.000465742 10 1 0.000211995 -0.001004891 -0.000268498 11 1 0.000969864 -0.000778324 0.000225326 12 6 0.002384303 -0.000667157 0.000506073 13 1 0.000198942 0.001348689 -0.000402223 14 6 0.000370861 -0.000413565 -0.001604176 15 1 -0.001124744 -0.000094530 0.001208888 16 1 -0.000099991 -0.000614228 0.000851786 ------------------------------------------------------------------- Cartesian Forces: Max 0.004369703 RMS 0.001361088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131314 RMS 0.000775747 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00 Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00238 0.01265 0.01350 Eigenvalues --- 0.02681 0.02682 0.02718 0.02773 0.04007 Eigenvalues --- 0.04075 0.05333 0.05420 0.09075 0.09264 Eigenvalues --- 0.12693 0.12705 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16792 0.21424 0.21940 Eigenvalues --- 0.22000 0.23514 0.27629 0.28519 0.30659 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.37767 Eigenvalues --- 0.53930 0.60697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04502116D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28166 -0.28166 Iteration 1 RMS(Cart)= 0.10733581 RMS(Int)= 0.00574831 Iteration 2 RMS(Cart)= 0.00786829 RMS(Int)= 0.00004385 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R2 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R3 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R4 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R5 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R6 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R7 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R8 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R9 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R10 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R11 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R12 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R13 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R14 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R15 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 A1 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A2 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A3 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A4 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A5 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A6 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A7 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A8 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A9 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A10 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A11 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A12 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A13 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A14 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A15 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A16 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A17 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A18 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A19 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A20 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A21 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A22 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A23 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 3.12248 0.00066 -0.00324 0.03698 0.03371 -3.12699 D2 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D3 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 D4 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D5 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 D6 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D7 2.14131 -0.00030 -0.08091 -0.05859 -0.13948 2.00184 D8 1.11077 -0.00054 -0.07367 -0.07683 -0.15052 0.96024 D9 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D10 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D11 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D12 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D13 3.09325 0.00043 -0.00794 -0.00732 -0.01528 3.07797 D14 -1.11581 0.00003 -0.00535 -0.01844 -0.02380 -1.13961 D15 3.13152 -0.00028 -0.00258 -0.02604 -0.02861 3.10291 D16 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D17 3.13152 -0.00028 -0.00258 -0.02604 -0.02861 3.10291 D18 1.09567 -0.00060 0.00019 -0.03363 -0.03341 1.06225 D19 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D20 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D21 2.14131 -0.00030 -0.08091 -0.05859 -0.13948 2.00184 D22 1.11077 -0.00054 -0.07367 -0.07683 -0.15053 0.96024 D23 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 D24 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D25 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D26 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D27 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D28 3.12248 0.00066 -0.00324 0.03698 0.03372 -3.12699 D29 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.372329 0.001800 NO RMS Displacement 0.106913 0.001200 NO Predicted change in Energy=-3.230856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.951826 1.139370 -0.591932 2 1 0 -4.515973 0.812802 -1.518557 3 1 0 -6.010803 0.994665 -0.491488 4 6 0 -4.227514 1.666695 0.371499 5 1 0 -4.701939 1.968924 1.290742 6 6 0 -2.739021 1.895248 0.308728 7 1 0 -2.260715 1.408942 1.156350 8 1 0 -2.325909 1.457027 -0.592793 9 6 0 -2.396228 3.405165 0.341796 10 1 0 -2.846612 3.847158 1.228097 11 1 0 -2.837775 3.888512 -0.522411 12 6 0 -0.906298 3.631439 0.368227 13 1 0 -0.402788 3.283052 1.255095 14 6 0 -0.212929 4.207870 -0.589825 15 1 0 -0.678104 4.580972 -1.484059 16 1 0 0.848850 4.348128 -0.516250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074824 0.000000 3 H 1.073527 1.822762 0.000000 4 C 1.315636 2.093956 2.092006 0.000000 5 H 2.072454 3.043577 2.416330 1.077696 0.000000 6 C 2.505803 2.769155 3.486539 1.507246 2.196094 7 H 3.220440 3.549183 4.117057 2.133243 2.508230 8 H 2.645061 2.463421 3.715170 2.142411 3.074942 9 C 3.540728 3.830741 4.423802 2.525227 2.877428 10 H 3.882853 4.420202 4.594105 2.719388 2.640820 11 H 3.468693 3.642615 4.294580 2.768921 3.232252 12 C 4.847536 4.953223 5.809274 3.858848 4.245219 13 H 5.357297 5.541982 6.303737 4.245219 4.495654 14 C 5.645604 5.559246 6.629457 4.847536 5.357297 15 H 5.559246 5.378618 6.502651 4.953223 5.541982 16 H 6.629457 6.502651 7.635520 5.809274 6.303737 6 7 8 9 10 6 C 0.000000 7 H 1.087995 0.000000 8 H 1.084177 1.751018 0.000000 9 C 1.548692 2.160270 2.161861 0.000000 10 H 2.160270 2.508649 3.049508 1.087995 0.000000 11 H 2.161861 3.049508 2.485775 1.084177 1.751018 12 C 2.525227 2.719388 2.768921 1.507246 2.133243 13 H 2.877428 2.640820 3.232252 2.196094 2.508230 14 C 3.540728 3.882853 3.468693 2.505803 3.220440 15 H 3.830741 4.420202 3.642615 2.769155 3.549183 16 H 4.423802 4.594105 4.294580 3.486539 4.117057 11 12 13 14 15 11 H 0.000000 12 C 2.142411 0.000000 13 H 3.074942 1.077696 0.000000 14 C 2.645061 1.315636 2.072454 0.000000 15 H 2.463421 2.093956 3.043577 1.074824 0.000000 16 H 3.715170 2.092006 2.416330 1.073527 1.822762 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 2.822791 0.614108 -0.007903 2 1 0 2.636289 1.524953 0.531380 3 1 0 3.789021 0.527059 -0.467558 4 6 0 1.927620 -0.347072 -0.083408 5 1 0 2.159730 -1.250539 -0.623132 6 6 0 0.555723 -0.302450 0.539244 7 1 0 0.420034 -1.169807 1.181906 8 1 0 0.449211 0.580816 1.158870 9 6 0 -0.555723 -0.302450 -0.539244 10 1 0 -0.420034 -1.169807 -1.181906 11 1 0 -0.449211 0.580816 -1.158870 12 6 0 -1.927620 -0.347072 0.083408 13 1 0 -2.159730 -1.250539 0.623131 14 6 0 -2.822791 0.614108 0.007903 15 1 0 -2.636289 1.524953 -0.531380 16 1 0 -3.789021 0.527059 0.467557 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002239 1.4220080 1.3773744 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 213.3721836629 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= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002533 0.000000 Ang= -0.29 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=4722433. 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) = -231.692525853 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 -0.000297720 -0.001325933 -0.000565749 2 1 0.000329976 0.000539984 0.000107692 3 1 -0.000042932 0.000762239 0.000020522 4 6 -0.000562305 -0.001182739 0.001767252 5 1 -0.000144859 0.000495771 -0.000700405 6 6 0.000921698 -0.001767440 -0.000265018 7 1 -0.000457389 0.000351254 -0.000393139 8 1 -0.000385274 0.000391613 -0.000005214 9 6 -0.000928296 0.001777892 -0.000144628 10 1 0.000444219 -0.000330341 -0.000425076 11 1 0.000384584 -0.000390520 -0.000037602 12 6 0.000619845 0.001091453 0.001806356 13 1 0.000121842 -0.000459260 -0.000729117 14 6 0.000280447 0.001353360 -0.000506576 15 1 -0.000326781 -0.000545067 0.000090530 16 1 0.000042945 -0.000762266 -0.000019827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001806356 RMS 0.000752507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833927 RMS 0.000448552 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4984D+00 Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00238 0.01261 0.01509 Eigenvalues --- 0.02673 0.02681 0.02682 0.03334 0.04068 Eigenvalues --- 0.04070 0.05324 0.05359 0.08987 0.09165 Eigenvalues --- 0.12639 0.12639 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16084 0.20735 0.21946 Eigenvalues --- 0.22000 0.23423 0.27438 0.28519 0.30016 Eigenvalues --- 0.36862 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37255 0.37593 Eigenvalues --- 0.53930 0.60547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23002951D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81106 0.22205 -0.03311 Iteration 1 RMS(Cart)= 0.01280163 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R2 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R3 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R4 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R5 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R6 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R7 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R8 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R9 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R10 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R11 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R12 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R13 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R14 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R15 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 A1 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A2 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A3 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A4 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A5 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A6 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A7 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A8 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A9 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A10 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A11 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A12 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A13 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A14 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A15 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A16 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A17 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A18 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A19 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A20 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A21 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A22 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A23 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 -3.12699 -0.00063 -0.00675 -0.01434 -0.02108 3.13512 D2 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D3 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 D4 3.13614 0.00088 0.00211 0.02736 0.02946 -3.11759 D5 -2.18006 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D6 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D7 2.00184 -0.00026 0.01684 -0.02758 -0.01075 1.99108 D8 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D9 3.02204 0.00042 0.01738 0.00460 0.02200 3.04403 D10 -1.14104 0.00029 0.01980 -0.00250 0.01731 -1.12373 D11 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D12 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D13 3.07797 0.00012 0.00195 0.00168 0.00363 3.08160 D14 -1.13961 0.00010 0.00387 -0.00278 0.00109 -1.13852 D15 3.10291 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D16 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D17 3.10291 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D18 1.06225 -0.00019 0.00634 -0.01150 -0.00517 1.05709 D19 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D20 -1.14104 0.00029 0.01980 -0.00250 0.01731 -1.12373 D21 2.00184 -0.00026 0.01684 -0.02758 -0.01076 1.99108 D22 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D23 -2.18006 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D24 3.02204 0.00042 0.01738 0.00460 0.02200 3.04403 D25 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D26 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D27 3.13614 0.00088 0.00211 0.02737 0.02946 -3.11759 D28 -3.12699 -0.00063 -0.00675 -0.01434 -0.02108 3.13512 D29 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.037669 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918236D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.943141 1.138685 -0.595690 2 1 0 -4.497906 0.818560 -1.519956 3 1 0 -6.005704 1.012841 -0.510692 4 6 0 -4.225411 1.659022 0.377073 5 1 0 -4.708657 1.973806 1.286833 6 6 0 -2.735764 1.893002 0.316899 7 1 0 -2.256211 1.409467 1.164112 8 1 0 -2.322159 1.459563 -0.586111 9 6 0 -2.399219 3.406988 0.350172 10 1 0 -2.850864 3.846233 1.235963 11 1 0 -2.841310 3.885634 -0.515749 12 6 0 -0.908215 3.638815 0.374250 13 1 0 -0.396204 3.278381 1.250727 14 6 0 -0.221730 4.208738 -0.593262 15 1 0 -0.696212 4.575278 -1.485168 16 1 0 0.843122 4.330951 -0.536184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074700 0.000000 3 H 1.073360 1.824778 0.000000 4 C 1.316114 2.092689 2.091679 0.000000 5 H 2.072753 3.042544 2.415964 1.077163 0.000000 6 C 2.504861 2.762898 3.485987 1.509111 2.199911 7 H 3.223325 3.546631 4.125650 2.135289 2.519530 8 H 2.640569 2.452922 3.711301 2.142399 3.076968 9 C 3.537145 3.821234 4.413589 2.528060 2.874865 10 H 3.881159 4.413008 4.586059 2.722308 2.638174 11 H 3.459742 3.627629 4.273916 2.769597 3.223565 12 C 4.844797 4.942442 5.802005 3.863078 4.248343 13 H 5.353708 5.527329 6.300933 4.248343 4.505604 14 C 5.631781 5.535138 6.608702 4.844797 5.353708 15 H 5.535138 5.344813 6.467710 4.942442 5.527329 16 H 6.608701 6.467710 7.610317 5.802005 6.300933 6 7 8 9 10 6 C 0.000000 7 H 1.086989 0.000000 8 H 1.083681 1.752181 0.000000 9 C 1.551298 2.161721 2.162181 0.000000 10 H 2.161721 2.509303 3.048881 1.086989 0.000000 11 H 2.162181 3.048881 2.481993 1.083681 1.752181 12 C 2.528060 2.722308 2.769597 1.509111 2.135289 13 H 2.874865 2.638174 3.223565 2.199911 2.519530 14 C 3.537145 3.881159 3.459742 2.504861 3.223325 15 H 3.821234 4.413008 3.627629 2.762898 3.546631 16 H 4.413589 4.586059 4.273916 3.485987 4.125650 11 12 13 14 15 11 H 0.000000 12 C 2.142399 0.000000 13 H 3.076968 1.077163 0.000000 14 C 2.640569 1.316114 2.072753 0.000000 15 H 2.452922 2.092689 3.042544 1.074700 0.000000 16 H 3.711301 2.091679 2.415964 1.073360 1.824778 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 2.815884 0.619986 -0.006152 2 1 0 2.618706 1.528486 0.533042 3 1 0 3.774207 0.548915 -0.484343 4 6 0 1.929942 -0.350595 -0.078521 5 1 0 2.161870 -1.244121 -0.633589 6 6 0 0.554924 -0.308450 0.541932 7 1 0 0.417514 -1.175347 1.183145 8 1 0 0.446193 0.576419 1.158009 9 6 0 -0.554924 -0.308450 -0.541932 10 1 0 -0.417514 -1.175347 -1.183145 11 1 0 -0.446193 0.576419 -1.158009 12 6 0 -1.929942 -0.350595 0.078521 13 1 0 -2.161870 -1.244121 0.633589 14 6 0 -2.815884 0.619986 0.006152 15 1 0 -2.618706 1.528485 -0.533042 16 1 0 -3.774207 0.548915 0.484343 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517442 1.4261407 1.3802678 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 213.3581624954 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= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 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=4722433. 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) = -231.692591466 A.U. after 10 cycles NFock= 10 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 -0.000021501 0.000220173 -0.000179696 2 1 0.000039958 -0.000109116 0.000150981 3 1 0.000007098 -0.000233858 0.000092587 4 6 -0.000033176 0.000709701 -0.000302446 5 1 0.000117387 -0.000221949 0.000014867 6 6 0.000109695 -0.000968974 0.000283765 7 1 -0.000003922 0.000008696 -0.000074597 8 1 -0.000112889 0.000000432 -0.000002316 9 6 -0.000099709 0.000953137 0.000336265 10 1 0.000001509 -0.000004873 -0.000075031 11 1 0.000112756 -0.000000220 -0.000005967 12 6 0.000022845 -0.000693316 -0.000339214 13 1 -0.000116667 0.000220808 0.000029954 14 6 0.000015528 -0.000210700 -0.000191308 15 1 -0.000034990 0.000101233 0.000157565 16 1 -0.000003923 0.000228826 0.000104592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968974 RMS 0.000280643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558678 RMS 0.000130257 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.5200D+00 2.2773D-01 Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01677 Eigenvalues --- 0.02676 0.02681 0.02681 0.03854 0.04084 Eigenvalues --- 0.04224 0.05199 0.05367 0.08968 0.09141 Eigenvalues --- 0.12530 0.12626 0.14603 0.15996 0.16000 Eigenvalues --- 0.16000 0.16017 0.16035 0.20308 0.21954 Eigenvalues --- 0.22001 0.23439 0.27717 0.28519 0.28936 Eigenvalues --- 0.36564 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.37556 Eigenvalues --- 0.53930 0.60468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.20980700D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80235 0.21943 -0.10375 0.08198 Iteration 1 RMS(Cart)= 0.01599668 RMS(Int)= 0.00012559 Iteration 2 RMS(Cart)= 0.00022321 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R2 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R3 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R4 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R5 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R6 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R7 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R8 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R9 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R10 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R11 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R12 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R13 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R14 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R15 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 A1 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A2 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A3 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A4 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A5 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A6 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A7 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A8 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A9 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A10 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A11 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A12 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A13 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A14 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A15 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A16 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A17 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A18 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A19 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A20 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A21 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A22 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A23 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 3.13512 0.00025 0.00584 -0.00013 0.00572 3.14083 D2 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D3 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 D4 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D5 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D6 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D7 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D8 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D9 3.04403 -0.00007 0.01450 -0.00074 0.01377 3.05780 D10 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D11 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D12 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D13 3.08160 0.00012 0.00126 0.00734 0.00860 3.09020 D14 -1.13852 0.00003 0.00082 0.00650 0.00733 -1.13119 D15 3.10088 -0.00004 0.00053 0.00580 0.00633 3.10720 D16 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D17 3.10088 -0.00004 0.00053 0.00580 0.00633 3.10720 D18 1.05709 -0.00010 0.00024 0.00509 0.00533 1.06241 D19 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D20 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D21 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D22 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D23 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D24 3.04403 -0.00007 0.01450 -0.00074 0.01377 3.05780 D25 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D26 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D27 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D28 3.13512 0.00025 0.00584 -0.00013 0.00572 3.14083 D29 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.055054 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.944791 1.129808 -0.594113 2 1 0 -4.494110 0.789426 -1.508313 3 1 0 -6.007543 1.003820 -0.511368 4 6 0 -4.231781 1.668877 0.372031 5 1 0 -4.718764 1.999137 1.274071 6 6 0 -2.740477 1.893550 0.317635 7 1 0 -2.267152 1.407281 1.166598 8 1 0 -2.327545 1.456539 -0.583895 9 6 0 -2.394485 3.406407 0.350726 10 1 0 -2.839847 3.848299 1.238204 11 1 0 -2.835852 3.888546 -0.513556 12 6 0 -0.902018 3.629235 0.368510 13 1 0 -0.386533 3.253743 1.236370 14 6 0 -0.220023 4.217525 -0.591288 15 1 0 -0.699607 4.603776 -1.471937 16 1 0 0.844945 4.339997 -0.536457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074585 0.000000 3 H 1.073389 1.824923 0.000000 4 C 1.316212 2.092354 2.091895 0.000000 5 H 2.072905 3.042291 2.416485 1.076987 0.000000 6 C 2.504713 2.761957 3.486056 1.509114 2.199896 7 H 3.216651 3.535001 4.119330 2.135308 2.524331 8 H 2.637581 2.448181 3.708450 2.141261 3.076424 9 C 3.546786 3.835758 4.423779 2.528858 2.869713 10 H 3.895943 4.431326 4.602865 2.727199 2.636478 11 H 3.473435 3.652931 4.287339 2.767637 3.211049 12 C 4.849515 4.948748 5.808044 3.863980 4.247919 13 H 5.351587 5.520718 6.301785 4.247919 4.510397 14 C 5.644239 5.555233 6.620399 4.849515 5.351587 15 H 5.555233 5.380412 6.485103 4.948748 5.520718 16 H 6.620399 6.485103 7.621503 5.808044 6.301785 6 7 8 9 10 6 C 0.000000 7 H 1.086845 0.000000 8 H 1.083627 1.752227 0.000000 9 C 1.552270 2.162953 2.163327 0.000000 10 H 2.162953 2.508322 3.050085 1.086845 0.000000 11 H 2.163327 3.050085 2.485555 1.083627 1.752227 12 C 2.528858 2.727199 2.767637 1.509114 2.135308 13 H 2.869713 2.636478 3.211049 2.199896 2.524331 14 C 3.546785 3.895943 3.473435 2.504713 3.216651 15 H 3.835758 4.431326 3.652931 2.761957 3.535001 16 H 4.423779 4.602865 4.287339 3.486056 4.119330 11 12 13 14 15 11 H 0.000000 12 C 2.141261 0.000000 13 H 3.076424 1.076987 0.000000 14 C 2.637581 1.316212 2.072905 0.000000 15 H 2.448181 2.092354 3.042291 1.074585 0.000000 16 H 3.708450 2.091895 2.416485 1.073389 1.824923 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 2.822119 0.617563 -0.000835 2 1 0 2.631687 1.515397 0.558060 3 1 0 3.780484 0.548743 -0.479336 4 6 0 1.929851 -0.345847 -0.090893 5 1 0 2.156211 -1.231201 -0.660814 6 6 0 0.558791 -0.309741 0.538645 7 1 0 0.428354 -1.178357 1.178742 8 1 0 0.452832 0.573568 1.157341 9 6 0 -0.558791 -0.309741 -0.538645 10 1 0 -0.428354 -1.178357 -1.178742 11 1 0 -0.452832 0.573568 -1.157341 12 6 0 -1.929851 -0.345847 0.090893 13 1 0 -2.156211 -1.231201 0.660814 14 6 0 -2.822119 0.617563 0.000835 15 1 0 -2.631687 1.515397 -0.558060 16 1 0 -3.780484 0.548743 0.479336 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161090 1.4212905 1.3769493 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 213.2745556425 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= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000393 0.000000 Ang= -0.04 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=4722433. 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) = -231.692601805 A.U. after 10 cycles NFock= 10 Conv=0.23D-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 0.000054829 0.000087132 0.000101645 2 1 -0.000010738 -0.000001515 -0.000001556 3 1 0.000005889 -0.000015031 -0.000002035 4 6 0.000059726 -0.000047068 -0.000134693 5 1 0.000007334 0.000008783 0.000035443 6 6 -0.000199277 -0.000097676 -0.000043731 7 1 0.000024990 0.000051654 0.000056814 8 1 0.000028979 0.000042974 -0.000010683 9 6 0.000197846 0.000099944 -0.000045077 10 1 -0.000023190 -0.000054508 0.000054876 11 1 -0.000029344 -0.000042396 -0.000011926 12 6 -0.000063990 0.000053835 -0.000130122 13 1 -0.000006197 -0.000010585 0.000035167 14 6 -0.000051602 -0.000092254 0.000098774 15 1 0.000010683 0.000001603 -0.000001821 16 1 -0.000005939 0.000015109 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199277 RMS 0.000066806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127959 RMS 0.000038805 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5200D+00 2.1235D-01 Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00244 0.01260 0.01692 Eigenvalues --- 0.02681 0.02681 0.02686 0.03875 0.04085 Eigenvalues --- 0.04498 0.05159 0.05365 0.08970 0.09199 Eigenvalues --- 0.12626 0.12673 0.15256 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16075 0.20659 0.21954 Eigenvalues --- 0.22000 0.23445 0.27345 0.28519 0.28992 Eigenvalues --- 0.36648 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37265 0.37582 Eigenvalues --- 0.53930 0.60536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42032832D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331411 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R2 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R3 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R4 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R5 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R6 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R7 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R8 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R9 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R10 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R11 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R12 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R13 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R14 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R15 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 A1 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A2 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A3 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A4 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A5 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A6 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A7 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A8 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A9 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A10 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A11 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A12 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A13 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A14 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A15 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A16 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A17 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A18 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A19 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A20 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A21 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A22 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A23 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 D2 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D3 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 D4 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D5 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D6 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D7 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D8 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D9 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D10 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D11 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D12 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D13 3.09020 -0.00003 -0.00183 -0.00089 -0.00272 3.08747 D14 -1.13119 -0.00001 -0.00162 -0.00041 -0.00202 -1.13321 D15 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D16 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D17 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D18 1.06241 0.00002 -0.00116 -0.00073 -0.00188 1.06053 D19 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D20 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D21 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D22 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D23 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D24 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D25 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D26 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D27 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D28 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 D29 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.010153 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428241D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.945065 1.131577 -0.593841 2 1 0 -4.496056 0.794799 -1.510192 3 1 0 -6.007556 1.004495 -0.509437 4 6 0 -4.230494 1.667349 0.372825 5 1 0 -4.715876 1.994041 1.277068 6 6 0 -2.739703 1.893382 0.316561 7 1 0 -2.264819 1.407874 1.165139 8 1 0 -2.327010 1.457251 -0.585508 9 6 0 -2.395292 3.406630 0.349688 10 1 0 -2.842226 3.847779 1.236792 11 1 0 -2.836439 3.887916 -0.515185 12 6 0 -0.903278 3.630720 0.369422 13 1 0 -0.389319 3.258677 1.239715 14 6 0 -0.219741 4.215744 -0.591115 15 1 0 -0.697727 4.598508 -1.474150 16 1 0 0.845019 4.339224 -0.534564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073388 1.824860 0.000000 4 C 1.316095 2.092276 2.091820 0.000000 5 H 2.072842 3.042256 2.416451 1.077023 0.000000 6 C 2.504555 2.762007 3.485864 1.508878 2.199537 7 H 3.217774 3.537185 4.120073 2.135174 2.522658 8 H 2.638246 2.449213 3.709069 2.141446 3.076363 9 C 3.545060 3.833278 4.422307 2.528556 2.870636 10 H 3.892416 4.427388 4.599227 2.725436 2.636006 11 H 3.471296 3.648526 4.286039 2.768189 3.214221 12 C 4.848673 4.948075 5.807160 3.863315 4.247169 13 H 5.351756 5.522496 6.301226 4.247169 4.507748 14 C 5.642763 5.552876 6.619485 4.848673 5.351756 15 H 5.552876 5.375575 6.483971 4.948075 5.522496 16 H 6.619485 6.483971 7.620947 5.807160 6.301226 6 7 8 9 10 6 C 0.000000 7 H 1.086884 0.000000 8 H 1.083630 1.752447 0.000000 9 C 1.552300 2.162639 2.163176 0.000000 10 H 2.162639 2.508320 3.049729 1.086884 0.000000 11 H 2.163176 3.049729 2.484471 1.083630 1.752447 12 C 2.528556 2.725436 2.768189 1.508878 2.135174 13 H 2.870636 2.636006 3.214221 2.199537 2.522658 14 C 3.545060 3.892416 3.471296 2.504555 3.217774 15 H 3.833278 4.427388 3.648526 2.762007 3.537185 16 H 4.422307 4.599227 4.286039 3.485864 4.120073 11 12 13 14 15 11 H 0.000000 12 C 2.141446 0.000000 13 H 3.076363 1.077023 0.000000 14 C 2.638246 1.316095 2.072842 0.000000 15 H 2.449213 2.092276 3.042256 1.074583 0.000000 16 H 3.709069 2.091820 2.416451 1.073388 1.824860 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 2.821381 0.617345 -0.002066 2 1 0 2.630297 1.517448 0.552937 3 1 0 3.780194 0.546835 -0.479420 4 6 0 1.929622 -0.346696 -0.088656 5 1 0 2.156676 -1.234369 -0.654750 6 6 0 0.558159 -0.308680 0.539322 7 1 0 0.425907 -1.176917 1.179627 8 1 0 0.451828 0.575194 1.157152 9 6 0 -0.558159 -0.308680 -0.539322 10 1 0 -0.425907 -1.176917 -1.179627 11 1 0 -0.451828 0.575194 -1.157152 12 6 0 -1.929622 -0.346696 0.088656 13 1 0 -2.156676 -1.234369 0.654750 14 6 0 -2.821381 0.617345 0.002066 15 1 0 -2.630297 1.517448 -0.552937 16 1 0 -3.780194 0.546835 0.479420 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 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 213.2979188535 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= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692602353 A.U. after 9 cycles NFock= 9 Conv=0.25D-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 -0.000023410 -0.000008988 -0.000006300 2 1 -0.000000250 -0.000003598 -0.000004128 3 1 0.000001590 0.000002743 -0.000003743 4 6 0.000028419 0.000009014 -0.000003383 5 1 0.000000661 -0.000000963 0.000008987 6 6 -0.000041800 -0.000065494 -0.000000742 7 1 0.000005539 0.000006923 0.000001364 8 1 0.000007057 0.000008173 0.000006969 9 6 0.000041809 0.000065480 0.000001259 10 1 -0.000005498 -0.000006988 0.000001186 11 1 -0.000006836 -0.000008524 0.000006766 12 6 -0.000028521 -0.000008852 -0.000002923 13 1 -0.000000370 0.000000502 0.000009041 14 6 0.000023203 0.000009318 -0.000006583 15 1 0.000000120 0.000003804 -0.000003945 16 1 -0.000001712 -0.000002550 -0.000003826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065494 RMS 0.000018244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055821 RMS 0.000009844 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 4 5 6 7 8 DE= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00254 0.01260 0.01690 Eigenvalues --- 0.02681 0.02681 0.02714 0.03889 0.04087 Eigenvalues --- 0.04508 0.05184 0.05367 0.08670 0.08967 Eigenvalues --- 0.12624 0.12657 0.15166 0.15926 0.15998 Eigenvalues --- 0.16000 0.16000 0.16052 0.20351 0.21955 Eigenvalues --- 0.22000 0.23349 0.26609 0.28519 0.30352 Eigenvalues --- 0.36618 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37580 Eigenvalues --- 0.53930 0.62462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37406530D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045914 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R2 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R3 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R4 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R5 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R6 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R7 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R8 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R9 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R10 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R11 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R12 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R13 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R14 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 A1 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A2 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A3 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A4 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A5 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A6 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A7 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A8 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A9 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A10 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A11 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A12 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A13 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A14 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A15 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A16 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A17 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A18 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A19 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A20 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A22 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A23 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 D2 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D3 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 D4 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D5 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D6 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D7 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D8 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D9 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D10 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D11 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D12 -1.06759 0.00000 -0.00016 0.00040 0.00024 -1.06736 D13 3.08747 0.00000 -0.00017 0.00033 0.00017 3.08764 D14 -1.13321 -0.00001 -0.00015 0.00027 0.00013 -1.13309 D15 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D16 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D17 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D18 1.06053 0.00001 -0.00016 0.00047 0.00030 1.06083 D19 -1.06759 0.00000 -0.00016 0.00040 0.00024 -1.06736 D20 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D21 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D22 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D23 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D24 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D25 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D26 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D27 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D28 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 D29 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001468 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090878D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5523 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3308 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8069 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8621 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6999 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7526 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5396 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.6125 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.3056 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3737 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6829 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7752 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.0027 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7752 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0027 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3737 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6829 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6125 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.3056 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5396 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7526 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8069 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8621 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9561 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0232 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2138 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1468 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -124.4214 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.0181 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 115.1563 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 56.6059 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 175.0091 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -63.8164 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 55.9854 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -61.1685 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 176.8993 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.9284 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 177.9177 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 55.9854 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 177.9177 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 60.7638 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -61.1685 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -63.8164 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 115.1563 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.6059 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -124.4214 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 175.0091 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -6.0181 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0232 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1468 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9562 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.2138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.945065 1.131577 -0.593841 2 1 0 -4.496056 0.794799 -1.510192 3 1 0 -6.007556 1.004495 -0.509437 4 6 0 -4.230494 1.667349 0.372825 5 1 0 -4.715876 1.994041 1.277068 6 6 0 -2.739703 1.893382 0.316561 7 1 0 -2.264819 1.407874 1.165139 8 1 0 -2.327010 1.457251 -0.585508 9 6 0 -2.395292 3.406630 0.349688 10 1 0 -2.842226 3.847779 1.236792 11 1 0 -2.836439 3.887916 -0.515185 12 6 0 -0.903278 3.630720 0.369422 13 1 0 -0.389319 3.258677 1.239715 14 6 0 -0.219741 4.215744 -0.591115 15 1 0 -0.697727 4.598508 -1.474150 16 1 0 0.845019 4.339224 -0.534564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073388 1.824860 0.000000 4 C 1.316095 2.092276 2.091820 0.000000 5 H 2.072842 3.042256 2.416451 1.077023 0.000000 6 C 2.504555 2.762007 3.485864 1.508878 2.199537 7 H 3.217774 3.537185 4.120073 2.135174 2.522658 8 H 2.638246 2.449213 3.709069 2.141446 3.076363 9 C 3.545060 3.833278 4.422307 2.528556 2.870636 10 H 3.892416 4.427388 4.599227 2.725436 2.636006 11 H 3.471296 3.648526 4.286039 2.768189 3.214221 12 C 4.848673 4.948075 5.807160 3.863315 4.247169 13 H 5.351756 5.522496 6.301226 4.247169 4.507748 14 C 5.642763 5.552876 6.619485 4.848673 5.351756 15 H 5.552876 5.375575 6.483971 4.948075 5.522496 16 H 6.619485 6.483971 7.620947 5.807160 6.301226 6 7 8 9 10 6 C 0.000000 7 H 1.086884 0.000000 8 H 1.083630 1.752447 0.000000 9 C 1.552300 2.162639 2.163176 0.000000 10 H 2.162639 2.508320 3.049729 1.086884 0.000000 11 H 2.163176 3.049729 2.484471 1.083630 1.752447 12 C 2.528556 2.725436 2.768189 1.508878 2.135174 13 H 2.870636 2.636006 3.214221 2.199537 2.522658 14 C 3.545060 3.892416 3.471296 2.504555 3.217774 15 H 3.833278 4.427388 3.648526 2.762007 3.537185 16 H 4.422307 4.599227 4.286039 3.485864 4.120073 11 12 13 14 15 11 H 0.000000 12 C 2.141446 0.000000 13 H 3.076363 1.077023 0.000000 14 C 2.638246 1.316095 2.072842 0.000000 15 H 2.449213 2.092276 3.042256 1.074583 0.000000 16 H 3.709069 2.091820 2.416451 1.073388 1.824860 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 2.821381 0.617345 -0.002066 2 1 0 2.630297 1.517448 0.552937 3 1 0 3.780194 0.546835 -0.479420 4 6 0 1.929622 -0.346696 -0.088656 5 1 0 2.156676 -1.234369 -0.654750 6 6 0 0.558159 -0.308680 0.539322 7 1 0 0.425907 -1.176917 1.179627 8 1 0 0.451828 0.575194 1.157152 9 6 0 -0.558159 -0.308680 -0.539322 10 1 0 -0.425907 -1.176917 -1.179627 11 1 0 -0.451828 0.575194 -1.157152 12 6 0 -1.929622 -0.346696 0.088656 13 1 0 -2.156676 -1.234369 0.654750 14 6 0 -2.821381 0.617345 0.002066 15 1 0 -2.630297 1.517448 -0.552937 16 1 0 -3.780194 0.546835 0.479420 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194367 0.399774 0.396082 0.545288 -0.040748 -0.079776 2 H 0.399774 0.468200 -0.021613 -0.054735 0.002314 -0.001871 3 H 0.396082 -0.021613 0.466465 -0.051328 -0.002132 0.002631 4 C 0.545288 -0.054735 -0.051328 5.269494 0.397885 0.272591 5 H -0.040748 0.002314 -0.002132 0.397885 0.460062 -0.040288 6 C -0.079776 -0.001871 0.002631 0.272591 -0.040288 5.464907 7 H 0.000964 0.000058 -0.000062 -0.048110 -0.000486 0.385503 8 H 0.001737 0.002201 0.000057 -0.047386 0.002134 0.389223 9 C 0.000823 0.000055 -0.000068 -0.081859 -0.000070 0.233633 10 H 0.000192 0.000004 0.000000 0.000337 0.001577 -0.050094 11 H 0.000842 0.000054 -0.000009 0.000413 0.000191 -0.042666 12 C -0.000035 -0.000002 0.000001 0.004570 -0.000063 -0.081859 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000070 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000823 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.000964 0.001737 0.000823 0.000192 0.000842 -0.000035 2 H 0.000058 0.002201 0.000055 0.000004 0.000054 -0.000002 3 H -0.000062 0.000057 -0.000068 0.000000 -0.000009 0.000001 4 C -0.048110 -0.047386 -0.081859 0.000337 0.000413 0.004570 5 H -0.000486 0.002134 -0.000070 0.001577 0.000191 -0.000063 6 C 0.385503 0.389223 0.233633 -0.050094 -0.042666 -0.081859 7 H 0.512173 -0.022514 -0.050094 -0.000965 0.003074 0.000337 8 H -0.022514 0.488041 -0.042666 0.003074 -0.001121 0.000413 9 C -0.050094 -0.042666 5.464907 0.385503 0.389223 0.272591 10 H -0.000965 0.003074 0.385503 0.512173 -0.022514 -0.048110 11 H 0.003074 -0.001121 0.389223 -0.022514 0.488041 -0.047386 12 C 0.000337 0.000413 0.272591 -0.048110 -0.047386 5.269494 13 H 0.001577 0.000191 -0.040288 -0.000486 0.002134 0.397885 14 C 0.000192 0.000842 -0.079776 0.000964 0.001737 0.545288 15 H 0.000004 0.000054 -0.001871 0.000058 0.002201 -0.054735 16 H 0.000000 -0.000009 0.002631 -0.000062 0.000057 -0.051328 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000070 0.000823 0.000055 -0.000068 7 H 0.001577 0.000192 0.000004 0.000000 8 H 0.000191 0.000842 0.000054 -0.000009 9 C -0.040288 -0.079776 -0.001871 0.002631 10 H -0.000486 0.000964 0.000058 -0.000062 11 H 0.002134 0.001737 0.002201 0.000057 12 C 0.397885 0.545288 -0.054735 -0.051328 13 H 0.460062 -0.040748 0.002314 -0.002132 14 C -0.040748 5.194367 0.399774 0.396082 15 H 0.002314 0.399774 0.468200 -0.021613 16 H -0.002132 0.396082 -0.021613 0.466465 Mulliken charges: 1 1 C -0.419508 2 H 0.205563 3 H 0.209976 4 C -0.207061 5 H 0.219624 6 C -0.452674 7 H 0.218349 8 H 0.225730 9 C -0.452674 10 H 0.218349 11 H 0.225730 12 C -0.207061 13 H 0.219624 14 C -0.419508 15 H 0.205563 16 H 0.209976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003969 4 C 0.012563 6 C -0.008595 9 C -0.008595 12 C 0.012563 14 C -0.003969 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2021 Z= 0.0000 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1936 YY= -37.1324 ZZ= -40.7031 XY= 0.0000 XZ= -1.8688 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1839 YY= 1.8773 ZZ= -1.6934 XY= 0.0000 XZ= -1.8688 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0825 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.8092 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7240 YYZ= 0.0000 XYZ= 5.0254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3248 YYYY= -120.6280 ZZZZ= -94.9161 XXXY= 0.0000 XXXZ= -41.5650 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.2332 ZZZY= 0.0000 XXYY= -185.2605 XXZZ= -198.7050 YYZZ= -33.6393 XXYZ= 0.0000 YYXZ= 1.9418 ZZXY= 0.0000 N-N= 2.132979188535D+02 E-N=-9.647767098350D+02 KE= 2.312831321606D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RHF|3-21G|C6H10|JAS213|01-Feb-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-4.945064972,1.1315773055,-0.5938410161|H,-4.496056 1704,0.7947991506,-1.5101921091|H,-6.007555762,1.0044948243,-0.5094365 971|C,-4.2304939227,1.6673491438,0.3728249136|H,-4.7158757849,1.994041 0678,1.2770679808|C,-2.7397034377,1.8933815652,0.3165609954|H,-2.26481 85792,1.4078741357,1.1651389277|H,-2.3270102407,1.4572513393,-0.585507 8653|C,-2.3952919963,3.4066295127,0.3496878918|H,-2.8422262019,3.84777 91771,1.236792389|H,-2.8364392346,3.8879163863,-0.5151852423|C,-0.9032 776801,3.6307197087,0.3694215656|H,-0.3893194847,3.2586770602,1.239714 58|C,-0.2197414423,4.2157438865,-0.5911153621|H,-0.6977267409,4.598507 8351,-1.4741496589|H,0.8450192403,4.3392240411,-0.5345637729||Version= EM64W-G09RevD.01|State=1-A|HF=-231.6926024|RMSD=2.500e-009|RMSF=1.824e -005|Dipole=0.00128,-0.0020313,0.0794826|Quadrupole=0.800065,-2.193347 1,1.393282,-0.0442086,0.0084628,-0.0910123|PG=C01 [X(C6H10)]||@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 01 13:09:01 2016.