Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5952. 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_gauche1.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; ------ gauche ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.63058 0.70493 1.4286 H -4.83895 0.18301 0.51805 H -5.2066 0.4998 2.30668 C -3.63713 1.62576 1.46971 H -3.42876 2.14767 2.38025 C -2.8081 1.92099 0.20592 H -1.95978 1.26958 0.17562 H -3.41224 1.7605 -0.6625 C -2.33051 3.38476 0.23564 H -3.17883 4.03617 0.26595 H -1.7545 3.58989 -0.64244 C -1.461 3.61575 1.48552 H -1.64039 3.04785 2.37446 C -0.46863 4.5383 1.45954 H -0.28924 5.1062 0.57061 H 0.13551 4.6988 2.32796 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) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 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 -4.630583 0.704927 1.428596 2 1 0 -4.838950 0.183012 0.518054 3 1 0 -5.206598 0.499799 2.306680 4 6 0 -3.637132 1.625759 1.469708 5 1 0 -3.428764 2.147674 2.380250 6 6 0 -2.808103 1.920992 0.205924 7 1 0 -1.959784 1.269580 0.175615 8 1 0 -3.412242 1.760497 -0.662499 9 6 0 -2.330511 3.384762 0.235642 10 1 0 -3.178829 4.036173 0.265951 11 1 0 -1.754497 3.589891 -0.642442 12 6 0 -1.461003 3.615754 1.485521 13 1 0 -1.640392 3.047851 2.374456 14 6 0 -0.468632 4.538300 1.459541 15 1 0 -0.289241 5.106202 0.570606 16 1 0 0.135506 4.698795 2.327964 --------------------------------------------------------------------- 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 3.815302 4.203142 4.558767 2.732978 2.845902 11 H 4.569911 4.739981 5.492083 3.444314 3.744306 12 C 4.303765 4.912254 4.940947 2.948875 2.613022 13 H 3.914739 4.678066 4.383490 2.613022 2.002156 14 C 5.658405 6.241363 6.282950 4.303765 3.914739 15 H 6.241363 6.703761 6.957966 4.912254 4.678067 16 H 6.282950 6.957966 6.794858 4.940947 4.383490 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 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.708485 2.845902 3.744306 2.272510 2.790944 14 C 3.727598 3.815302 4.569911 2.509019 3.003658 15 H 4.077159 4.203141 4.739981 2.691159 3.096368 16 H 4.569911 4.558768 5.492084 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 -2.828403 -0.415471 0.067256 2 1 0 -3.346487 0.484678 -0.190078 3 1 0 -3.379779 -1.289122 0.345856 4 6 0 -1.473886 -0.449031 0.040322 5 1 0 -0.955802 -1.349181 0.297655 6 6 0 -0.680316 0.808373 -0.360652 7 1 0 -0.522938 0.808373 -1.419015 8 1 0 -1.231693 1.682025 -0.082053 9 6 0 0.680316 0.808373 0.360652 10 1 0 0.522938 0.808373 1.419015 11 1 0 1.231693 1.682025 0.082053 12 6 0 1.473886 -0.449031 -0.040322 13 1 0 0.955802 -1.349181 -0.297656 14 6 0 2.828403 -0.415471 -0.067256 15 1 0 3.346487 0.484679 0.190076 16 1 0 3.379779 -1.289122 -0.345854 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7514171 1.6088562 1.4629124 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1012860996 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= 9.40D-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=4722609. 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) = -231.677645829 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.17766 -11.17765 -11.16592 -11.16579 -11.16039 Alpha occ. eigenvalues -- -11.16035 -1.09643 -1.03912 -0.97268 -0.85556 Alpha occ. eigenvalues -- -0.78447 -0.74391 -0.64287 -0.64096 -0.61024 Alpha occ. eigenvalues -- -0.58414 -0.54738 -0.53725 -0.51468 -0.46777 Alpha occ. eigenvalues -- -0.46632 -0.35558 -0.35083 Alpha virt. eigenvalues -- 0.17069 0.18448 0.28077 0.30231 0.30297 Alpha virt. eigenvalues -- 0.31588 0.33513 0.34547 0.36144 0.38150 Alpha virt. eigenvalues -- 0.38886 0.41692 0.45241 0.47947 0.54295 Alpha virt. eigenvalues -- 0.54850 0.58783 0.85003 0.93844 0.94411 Alpha virt. eigenvalues -- 0.97243 0.99883 1.00939 1.02346 1.03454 Alpha virt. eigenvalues -- 1.06433 1.09912 1.10324 1.11327 1.12036 Alpha virt. eigenvalues -- 1.19456 1.20283 1.28498 1.32228 1.34594 Alpha virt. eigenvalues -- 1.36502 1.37861 1.38666 1.44028 1.44030 Alpha virt. eigenvalues -- 1.44629 1.52826 1.62722 1.63643 1.66941 Alpha virt. eigenvalues -- 1.75466 1.76918 2.01756 2.05089 2.24759 Alpha virt. eigenvalues -- 2.52875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206050 0.400285 0.394706 0.541371 -0.038142 -0.082277 2 H 0.400285 0.462818 -0.018839 -0.054292 0.001924 -0.001381 3 H 0.394706 -0.018839 0.464413 -0.051928 -0.001078 0.002596 4 C 0.541371 -0.054292 -0.051928 5.310822 0.397435 0.271423 5 H -0.038142 0.001924 -0.001078 0.397435 0.441025 -0.031168 6 C -0.082277 -0.001381 0.002596 0.271423 -0.031168 5.447862 7 H -0.001212 0.000271 -0.000061 -0.047962 0.001158 0.382174 8 H -0.000418 0.001521 0.000067 -0.045519 0.001492 0.394714 9 C 0.002651 0.000017 -0.000076 -0.089054 -0.003955 0.246963 10 H 0.000196 0.000008 -0.000003 -0.000425 0.000596 -0.046047 11 H -0.000049 0.000000 0.000000 0.003850 0.000028 -0.039094 12 C 0.000171 -0.000003 0.000002 -0.005609 0.000052 -0.089054 13 H 0.000108 0.000000 -0.000003 0.000052 0.002286 -0.003955 14 C -0.000001 0.000000 0.000000 0.000171 0.000108 0.002651 15 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000017 16 H 0.000000 0.000000 0.000000 0.000002 -0.000003 -0.000076 7 8 9 10 11 12 1 C -0.001212 -0.000418 0.002651 0.000196 -0.000049 0.000171 2 H 0.000271 0.001521 0.000017 0.000008 0.000000 -0.000003 3 H -0.000061 0.000067 -0.000076 -0.000003 0.000000 0.000002 4 C -0.047962 -0.045519 -0.089054 -0.000425 0.003850 -0.005609 5 H 0.001158 0.001492 -0.003955 0.000596 0.000028 0.000052 6 C 0.382174 0.394714 0.246963 -0.046047 -0.039094 -0.089054 7 H 0.494434 -0.021360 -0.046047 0.003395 -0.001184 -0.000425 8 H -0.021360 0.480653 -0.039094 -0.001184 -0.001680 0.003850 9 C -0.046047 -0.039094 5.447862 0.382174 0.394714 0.271423 10 H 0.003395 -0.001184 0.382174 0.494434 -0.021360 -0.047962 11 H -0.001184 -0.001680 0.394714 -0.021360 0.480653 -0.045519 12 C -0.000425 0.003850 0.271423 -0.047962 -0.045519 5.310822 13 H 0.000596 0.000028 -0.031168 0.001158 0.001492 0.397435 14 C 0.000196 -0.000049 -0.082277 -0.001212 -0.000418 0.541371 15 H 0.000008 0.000000 -0.001381 0.000271 0.001521 -0.054292 16 H -0.000003 0.000000 0.002596 -0.000061 0.000067 -0.051928 13 14 15 16 1 C 0.000108 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000003 0.000000 0.000000 0.000000 4 C 0.000052 0.000171 -0.000003 0.000002 5 H 0.002286 0.000108 0.000000 -0.000003 6 C -0.003955 0.002651 0.000017 -0.000076 7 H 0.000596 0.000196 0.000008 -0.000003 8 H 0.000028 -0.000049 0.000000 0.000000 9 C -0.031168 -0.082277 -0.001381 0.002596 10 H 0.001158 -0.001212 0.000271 -0.000061 11 H 0.001492 -0.000418 0.001521 0.000067 12 C 0.397435 0.541371 -0.054292 -0.051928 13 H 0.441025 -0.038142 0.001924 -0.001078 14 C -0.038142 5.206050 0.400285 0.394706 15 H 0.001924 0.400285 0.462818 -0.018839 16 H -0.001078 0.394706 -0.018839 0.464413 Mulliken charges: 1 1 C -0.423438 2 H 0.207670 3 H 0.210204 4 C -0.230333 5 H 0.228242 6 C -0.455347 7 H 0.236024 8 H 0.226979 9 C -0.455347 10 H 0.236024 11 H 0.226979 12 C -0.230333 13 H 0.228242 14 C -0.423438 15 H 0.207670 16 H 0.210204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005565 4 C -0.002091 6 C 0.007656 9 C 0.007656 12 C -0.002091 14 C -0.005565 Electronic spatial extent (au): = 841.1664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2567 Z= 0.0000 Tot= 0.2567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5672 YY= -36.5016 ZZ= -42.0441 XY= 0.0000 XZ= -0.0998 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4705 YY= 2.5360 ZZ= -3.0065 XY= 0.0000 XZ= -0.0998 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.0135 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.4028 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.8339 YYZ= 0.0000 XYZ= 3.8854 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -886.6958 YYYY= -156.0354 ZZZZ= -69.1754 XXXY= 0.0000 XXXZ= -3.0504 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.2159 ZZZY= 0.0000 XXYY= -167.2946 XXZZ= -188.5617 YYZZ= -40.6789 XXYZ= 0.0000 YYXZ= -5.0572 ZZXY= 0.0000 N-N= 2.151012860996D+02 E-N=-9.682573673936D+02 KE= 2.311354237169D+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 0.037563125 0.038453337 0.009175522 2 1 -0.004232540 -0.003213337 0.000327613 3 1 -0.003831474 -0.004182895 -0.000874556 4 6 -0.037531471 -0.043376616 -0.023956920 5 1 0.000349651 0.000194997 -0.000549319 6 6 -0.009364575 0.014144647 0.024310223 7 1 0.008978000 -0.006097489 -0.001441057 8 1 -0.005041847 -0.004971345 -0.007011633 9 6 0.010130401 -0.015359995 0.023242252 10 1 -0.009014693 0.006155743 -0.000838144 11 1 0.004817702 0.005327064 -0.006907229 12 6 0.036776803 0.044574254 -0.022905855 13 1 -0.000367368 -0.000166913 -0.000546992 14 6 -0.037280047 -0.038902571 0.008403816 15 1 0.004243470 0.003195951 0.000354954 16 1 0.003804860 0.004225169 -0.000782677 ------------------------------------------------------------------- Cartesian Forces: Max 0.044574254 RMS 0.018254653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042989251 RMS 0.009867330 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=-2.10546410D-02 EMin= 2.36824057D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15251292 RMS(Int)= 0.00456084 Iteration 2 RMS(Cart)= 0.00828420 RMS(Int)= 0.00070576 Iteration 3 RMS(Cart)= 0.00001456 RMS(Int)= 0.00070573 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00070573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R2 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 R3 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R4 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R5 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R6 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R7 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R8 2.91018 0.01267 0.00000 0.04136 0.04136 2.95154 R9 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R10 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R11 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R12 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R13 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R14 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R15 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 A1 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 A2 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A3 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A4 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A5 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A6 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A7 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A8 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A9 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A10 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A11 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A12 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A13 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A14 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A15 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A16 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A17 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A18 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A19 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A20 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A21 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A22 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A23 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A24 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 D1 -3.14159 -0.00045 0.00000 -0.01060 -0.01061 3.13099 D2 0.00000 -0.00021 0.00000 -0.00315 -0.00314 -0.00314 D3 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 D4 -3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D5 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D6 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D7 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D8 1.57080 0.00289 0.00000 0.02421 0.02478 1.59558 D9 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D10 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D11 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D12 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D13 1.04720 0.00680 0.00000 0.14581 0.14565 1.19285 D14 3.14159 -0.00438 0.00000 0.01146 0.01145 -3.13014 D15 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D16 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D17 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D18 -1.04720 0.00365 0.00000 0.10194 0.10211 -0.94509 D19 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D20 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D21 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D22 1.57080 0.00289 0.00000 0.02421 0.02478 1.59558 D23 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D24 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D25 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D26 0.00000 -0.00021 0.00000 -0.00314 -0.00314 -0.00314 D27 3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D28 3.14159 -0.00045 0.00000 -0.01060 -0.01060 3.13099 D29 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 Item Value Threshold Converged? Maximum Force 0.042989 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.343175 0.001800 NO RMS Displacement 0.147551 0.001200 NO Predicted change in Energy=-1.217080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.717511 0.637277 1.340473 2 1 0 -4.898904 0.148873 0.402630 3 1 0 -5.351184 0.383383 2.168172 4 6 0 -3.751003 1.519266 1.467505 5 1 0 -3.609152 1.991118 2.416851 6 6 0 -2.822523 1.912022 0.318404 7 1 0 -1.961358 1.253092 0.293592 8 1 0 -3.392063 1.756887 -0.588976 9 6 0 -2.312471 3.387987 0.347911 10 1 0 -3.173447 4.046616 0.384503 11 1 0 -1.772296 3.589724 -0.568219 12 6 0 -1.347174 3.722314 1.485097 13 1 0 -1.458792 3.202482 2.413181 14 6 0 -0.384529 4.610434 1.372236 15 1 0 -0.233006 5.146241 0.455207 16 1 0 0.275658 4.822250 2.191001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072842 0.000000 3 H 1.072888 1.837577 0.000000 4 C 1.314602 2.080772 2.083685 0.000000 5 H 2.054248 3.019009 2.383553 1.069591 0.000000 6 C 2.502115 2.725279 3.486044 1.528648 2.242436 7 H 3.011905 3.140122 3.970059 2.156792 2.787138 8 H 2.594824 2.416518 3.650552 2.101051 3.022745 9 C 3.786265 4.145418 4.644865 2.610552 2.813030 10 H 3.862849 4.262620 4.619879 2.809619 2.923243 11 H 4.586321 4.749493 5.529638 3.513723 3.852302 12 C 4.571383 5.153251 5.258055 3.260694 2.996957 13 H 4.283717 5.020081 4.812282 2.996957 2.468089 14 C 5.878921 6.420688 6.570322 4.571383 4.283717 15 H 6.420688 6.837182 7.198250 5.153251 5.020081 16 H 6.570322 7.198250 7.166966 5.258055 4.812282 6 7 8 9 10 6 C 0.000000 7 H 1.084625 0.000000 8 H 1.082488 1.754894 0.000000 9 C 1.561889 2.164256 2.168816 0.000000 10 H 2.164256 3.046506 2.497661 1.084624 0.000000 11 H 2.168816 2.497661 2.446092 1.082488 1.754894 12 C 2.610552 2.809619 3.513723 1.528648 2.156792 13 H 2.813030 2.923243 3.852302 2.242436 2.787138 14 C 3.786265 3.862849 4.586321 2.502115 3.011905 15 H 4.145417 4.262619 4.749492 2.725279 3.140122 16 H 4.644865 4.619879 5.529638 3.486044 3.970059 11 12 13 14 15 11 H 0.000000 12 C 2.101051 0.000000 13 H 3.022745 1.069591 0.000000 14 C 2.594824 1.314602 2.054248 0.000000 15 H 2.416518 2.080772 3.019009 1.072842 0.000000 16 H 3.650552 2.083685 2.383553 1.072888 1.837577 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 -2.938800 -0.322639 0.062333 2 1 0 -3.413154 0.605220 -0.192730 3 1 0 -3.567180 -1.146246 0.341435 4 6 0 -1.629971 -0.442640 0.035000 5 1 0 -1.195561 -1.381783 0.305779 6 6 0 -0.694523 0.701025 -0.357088 7 1 0 -0.527961 0.695133 -1.428830 8 1 0 -1.218758 1.613196 -0.102327 9 6 0 0.694523 0.701025 0.357088 10 1 0 0.527961 0.695132 1.428830 11 1 0 1.218758 1.613196 0.102327 12 6 0 1.629971 -0.442640 -0.035000 13 1 0 1.195561 -1.381783 -0.305779 14 6 0 2.938800 -0.322639 -0.062333 15 1 0 3.413154 0.605220 0.192729 16 1 0 3.567180 -1.146246 -0.341434 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5528773 1.4606259 1.3635788 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 213.0302407882 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= 9.69D-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_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001714 0.000000 Ang= -0.20 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=4722389. 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) = -231.685714802 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000385407 0.001402300 0.000378007 2 1 -0.002821203 -0.002117068 -0.000031099 3 1 -0.000902195 -0.001818390 -0.001243927 4 6 0.005030609 0.004349324 -0.004955929 5 1 0.003932732 0.002890540 0.003446441 6 6 -0.000689730 0.003904346 0.005969796 7 1 0.000259582 -0.001085671 0.000864740 8 1 0.004143147 0.000704151 -0.004368083 9 6 0.000878262 -0.004203532 0.005737317 10 1 -0.000230742 0.001039877 0.000926946 11 1 -0.004282134 -0.000483575 -0.004262754 12 6 -0.005191027 -0.004094728 -0.005007127 13 1 -0.003822188 -0.003065978 0.003419104 14 6 -0.000374194 -0.001420094 0.000318111 15 1 0.002820465 0.002118231 -0.000013704 16 1 0.000863208 0.001880266 -0.001177837 ------------------------------------------------------------------- Cartesian Forces: Max 0.005969796 RMS 0.002992670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010827480 RMS 0.003501913 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= -8.07D-03 DEPred=-1.22D-02 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1763D+00 Trust test= 6.63D-01 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00263 0.01219 0.01221 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03706 Eigenvalues --- 0.03932 0.05271 0.05317 0.09606 0.09707 Eigenvalues --- 0.13027 0.13363 0.14892 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.20805 0.22000 Eigenvalues --- 0.22056 0.25563 0.27973 0.28519 0.31503 Eigenvalues --- 0.36278 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37979 Eigenvalues --- 0.53930 0.55214 RFO step: Lambda=-3.06057657D-03 EMin= 2.35590870D-03 Quartic linear search produced a step of -0.16356. Iteration 1 RMS(Cart)= 0.08146968 RMS(Int)= 0.00244910 Iteration 2 RMS(Cart)= 0.00336229 RMS(Int)= 0.00006437 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00006432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R2 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 R3 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R4 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R5 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R6 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R7 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R8 2.95154 -0.01083 -0.00677 -0.01900 -0.02577 2.92577 R9 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R10 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R11 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R12 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R13 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R14 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R15 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 A1 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 A2 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A3 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A4 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A5 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A6 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A7 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A8 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A9 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A10 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A11 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A12 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A13 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A14 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A15 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A16 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A17 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A18 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A19 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A20 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A21 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A22 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A23 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A24 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 D1 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 D2 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D3 -0.00857 -0.00019 0.00140 -0.00165 -0.00014 -0.00870 D4 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D5 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D6 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D7 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D8 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D9 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D10 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D11 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D12 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D13 1.19285 -0.00326 -0.02382 -0.01058 -0.03438 1.15846 D14 -3.13014 0.00143 -0.00187 0.01756 0.01565 -3.11449 D15 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D16 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D17 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D18 -0.94509 0.00215 -0.01670 0.05433 0.03764 -0.90745 D19 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D20 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D21 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D22 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D23 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D24 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D25 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D26 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D27 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D28 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 D29 -0.00857 -0.00019 0.00140 -0.00165 -0.00013 -0.00870 Item Value Threshold Converged? Maximum Force 0.010827 0.000450 NO RMS Force 0.003502 0.000300 NO Maximum Displacement 0.301388 0.001800 NO RMS Displacement 0.082672 0.001200 NO Predicted change in Energy=-2.119101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.691583 0.684598 1.366266 2 1 0 -4.968032 0.226740 0.433829 3 1 0 -5.282085 0.419907 2.222518 4 6 0 -3.684036 1.521122 1.455659 5 1 0 -3.449782 1.958028 2.409782 6 6 0 -2.796216 1.911197 0.288649 7 1 0 -1.913446 1.276191 0.272179 8 1 0 -3.343892 1.738523 -0.632830 9 6 0 -2.339721 3.390309 0.319099 10 1 0 -3.222042 4.024601 0.363491 11 1 0 -1.821838 3.610264 -0.609506 12 6 0 -1.414489 3.721010 1.475333 13 1 0 -1.618279 3.235758 2.412943 14 6 0 -0.409653 4.561836 1.396400 15 1 0 -0.162974 5.066940 0.480149 16 1 0 0.208313 4.782942 2.245607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074940 0.000000 3 H 1.073276 1.826294 0.000000 4 C 1.312599 2.090027 2.086746 0.000000 5 H 2.062188 3.034277 2.399629 1.075226 0.000000 6 C 2.501643 2.752319 3.484729 1.517331 2.220033 7 H 3.043855 3.233880 3.985571 2.143736 2.719297 8 H 2.631238 2.461927 3.694368 2.127146 3.052357 9 C 3.734794 4.114530 4.593887 2.567647 2.766698 10 H 3.784274 4.180572 4.549020 2.770140 2.917173 11 H 4.549575 4.736594 5.492909 3.478103 3.807386 12 C 4.468896 5.091397 5.139442 3.160812 2.850213 13 H 4.129061 4.918529 4.624797 2.850214 2.233161 14 C 5.776574 6.363838 6.448150 4.468896 4.129061 15 H 6.363838 6.820431 7.129942 5.091397 4.918529 16 H 6.448150 7.129942 7.012922 5.139442 4.624797 6 7 8 9 10 6 C 0.000000 7 H 1.087560 0.000000 8 H 1.085767 1.754699 0.000000 9 C 1.548253 2.157175 2.154745 0.000000 10 H 2.157175 3.045410 2.496729 1.087560 0.000000 11 H 2.154745 2.496729 2.412594 1.085767 1.754699 12 C 2.567647 2.770140 3.478103 1.517331 2.143736 13 H 2.766698 2.917173 3.807386 2.220033 2.719297 14 C 3.734794 3.784274 4.549575 2.501643 3.043855 15 H 4.114530 4.180572 4.736594 2.752319 3.233880 16 H 4.593887 4.549020 5.492909 3.484729 3.985571 11 12 13 14 15 11 H 0.000000 12 C 2.127146 0.000000 13 H 3.052357 1.075226 0.000000 14 C 2.631238 1.312599 2.062188 0.000000 15 H 2.461927 2.090027 3.034277 1.074940 0.000000 16 H 3.694368 2.086746 2.399629 1.073276 1.826294 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 -2.887100 -0.350915 0.082790 2 1 0 -3.409187 0.573851 -0.083736 3 1 0 -3.491290 -1.204033 0.325823 4 6 0 -1.580384 -0.435116 -0.008410 5 1 0 -1.103121 -1.381414 0.172844 6 6 0 -0.676714 0.727036 -0.375939 7 1 0 -0.479227 0.713068 -1.445327 8 1 0 -1.197090 1.652499 -0.148751 9 6 0 0.676714 0.727036 0.375939 10 1 0 0.479227 0.713068 1.445327 11 1 0 1.197090 1.652499 0.148751 12 6 0 1.580384 -0.435116 0.008410 13 1 0 1.103121 -1.381414 -0.172844 14 6 0 2.887100 -0.350915 -0.082790 15 1 0 3.409187 0.573851 0.083736 16 1 0 3.491290 -1.204033 -0.325823 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9639236 1.5181858 1.4080438 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 214.4725150446 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= 9.57D-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_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000388 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=4722527. 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) = -231.688160915 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -0.004105026 -0.002317156 -0.000274885 2 1 -0.000312512 -0.000165353 0.000285373 3 1 -0.000467237 -0.000115498 -0.000249295 4 6 0.004640332 0.003692438 -0.001137978 5 1 0.000866342 -0.000535256 0.000084061 6 6 -0.000166991 -0.000518611 0.000492306 7 1 -0.000493445 0.000471351 0.000623352 8 1 0.001725853 -0.001059761 0.000135896 9 6 0.000183166 0.000492946 0.000512510 10 1 0.000512854 -0.000502165 0.000582262 11 1 -0.001719713 0.001050017 0.000245305 12 6 -0.004677578 -0.003633322 -0.001175144 13 1 -0.000862741 0.000529544 0.000139115 14 6 0.004095958 0.002331545 -0.000288141 15 1 0.000321674 0.000150815 0.000283237 16 1 0.000459063 0.000128467 -0.000257976 ------------------------------------------------------------------- Cartesian Forces: Max 0.004677578 RMS 0.001655995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005421523 RMS 0.001123009 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.45D-03 DEPred=-2.12D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 8.4853D-01 1.0857D+00 Trust test= 1.15D+00 RLast= 3.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00237 0.00262 0.01240 0.01266 Eigenvalues --- 0.02680 0.02681 0.02681 0.02711 0.03849 Eigenvalues --- 0.04049 0.05311 0.05368 0.09353 0.09620 Eigenvalues --- 0.12878 0.13490 0.15082 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16136 0.20586 0.22000 Eigenvalues --- 0.22009 0.24735 0.27621 0.28519 0.31707 Eigenvalues --- 0.37146 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37265 0.38519 Eigenvalues --- 0.53930 0.55325 RFO step: Lambda=-1.80248708D-03 EMin= 1.83996788D-03 Quartic linear search produced a step of 0.34144. Iteration 1 RMS(Cart)= 0.11146352 RMS(Int)= 0.00392050 Iteration 2 RMS(Cart)= 0.00618756 RMS(Int)= 0.00005045 Iteration 3 RMS(Cart)= 0.00001375 RMS(Int)= 0.00004946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R2 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 R3 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R4 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R5 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R6 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R7 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R8 2.92577 0.00003 -0.00880 0.00261 -0.00619 2.91958 R9 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R10 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R11 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R12 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R13 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R14 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R15 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 A1 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 A2 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A3 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A4 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A5 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A6 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A7 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91322 A8 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A9 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A10 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A11 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A12 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A13 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A14 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A15 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A16 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A17 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91323 A18 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A19 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A20 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A21 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A22 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A23 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A24 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 D1 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 D2 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01617 D3 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 D4 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D5 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83731 D6 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D7 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D8 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D9 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D10 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D11 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D12 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D13 1.15846 0.00023 -0.01174 0.11653 0.10478 1.26324 D14 -3.11449 0.00047 0.00534 0.11335 0.11869 -2.99580 D15 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D16 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D17 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D18 -0.90745 0.00053 0.01285 0.11585 0.12871 -0.77874 D19 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D20 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D21 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D22 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D23 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83732 D24 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D25 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D26 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01617 D27 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D28 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 D29 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 Item Value Threshold Converged? Maximum Force 0.005422 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.259186 0.001800 NO RMS Displacement 0.112116 0.001200 NO Predicted change in Energy=-1.577677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.716655 0.714061 1.313458 2 1 0 -5.031100 0.347093 0.352921 3 1 0 -5.330525 0.430614 2.147260 4 6 0 -3.647169 1.471541 1.460526 5 1 0 -3.382531 1.823695 2.442927 6 6 0 -2.735137 1.895758 0.332496 7 1 0 -1.809677 1.327412 0.377990 8 1 0 -3.206737 1.666251 -0.617396 9 6 0 -2.399345 3.403439 0.365619 10 1 0 -3.322394 3.967958 0.469833 11 1 0 -1.958366 3.681541 -0.585996 12 6 0 -1.451140 3.770248 1.483909 13 1 0 -1.684318 3.368168 2.455051 14 6 0 -0.386317 4.535129 1.341377 15 1 0 -0.102641 4.950927 0.391212 16 1 0 0.254298 4.776132 2.168381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075255 0.000000 3 H 1.073501 1.821067 0.000000 4 C 1.318790 2.099152 2.094952 0.000000 5 H 2.070477 3.044054 2.413043 1.076642 0.000000 6 C 2.507012 2.769518 3.489421 1.511362 2.208672 7 H 3.114774 3.367376 4.041155 2.137529 2.642750 8 H 2.629585 2.451529 3.698730 2.132991 3.069409 9 C 3.674381 4.033305 4.539135 2.547177 2.788809 10 H 3.639164 4.005498 4.399904 2.705374 2.914546 11 H 4.474598 4.630530 5.423161 3.453173 3.828082 12 C 4.475815 5.080673 5.161668 3.179173 2.905005 13 H 4.188387 4.974615 4.692418 2.905005 2.295533 14 C 5.775220 6.331722 6.476240 4.475815 4.188387 15 H 6.331722 6.744366 7.130759 5.080673 4.974615 16 H 6.476240 7.130759 7.076314 5.161668 4.692418 6 7 8 9 10 6 C 0.000000 7 H 1.086997 0.000000 8 H 1.085069 1.748537 0.000000 9 C 1.544977 2.158181 2.153142 0.000000 10 H 2.158181 3.044541 2.548196 1.086997 0.000000 11 H 2.153142 2.548196 2.370825 1.085069 1.748537 12 C 2.547177 2.705374 3.453173 1.511362 2.137529 13 H 2.788809 2.914546 3.828082 2.208672 2.642751 14 C 3.674381 3.639164 4.474598 2.507012 3.114775 15 H 4.033305 4.005498 4.630530 2.769518 3.367376 16 H 4.539135 4.399904 5.423161 3.489421 4.041155 11 12 13 14 15 11 H 0.000000 12 C 2.132991 0.000000 13 H 3.069409 1.076642 0.000000 14 C 2.629585 1.318790 2.070477 0.000000 15 H 2.451529 2.099152 3.044054 1.075255 0.000000 16 H 3.698730 2.094952 2.413043 1.073501 1.821067 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 -2.885559 -0.297412 0.108808 2 1 0 -3.372036 0.658375 0.031444 3 1 0 -3.520664 -1.128194 0.351395 4 6 0 -1.587788 -0.442278 -0.075605 5 1 0 -1.147472 -1.419495 0.026011 6 6 0 -0.641412 0.681394 -0.430498 7 1 0 -0.362596 0.606506 -1.478456 8 1 0 -1.146896 1.632582 -0.299718 9 6 0 0.641412 0.681394 0.430498 10 1 0 0.362596 0.606506 1.478456 11 1 0 1.146896 1.632582 0.299718 12 6 0 1.587788 -0.442278 0.075605 13 1 0 1.147472 -1.419495 -0.026011 14 6 0 2.885559 -0.297412 -0.108808 15 1 0 3.372036 0.658375 -0.031444 16 1 0 3.520664 -1.128194 -0.351395 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2442756 1.5158499 1.4225591 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 214.7058259003 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= 9.84D-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_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.002867 0.000000 Ang= 0.33 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=4722669. 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) = -231.689752698 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001136005 0.002325724 0.000212512 2 1 0.001100658 0.000216094 0.000065841 3 1 0.000347932 0.000427349 0.000386006 4 6 -0.002926048 -0.001817873 -0.000483531 5 1 0.000261793 -0.001430641 -0.000278245 6 6 -0.000883761 -0.003026493 -0.001180939 7 1 0.000305556 0.001013692 0.000449274 8 1 -0.000439457 -0.001157109 0.000758599 9 6 0.000847792 0.003083574 -0.001052668 10 1 -0.000291768 -0.001035561 0.000406526 11 1 0.000464590 0.001117220 0.000802162 12 6 0.002910464 0.001842598 -0.000483971 13 1 -0.000269436 0.001442770 -0.000196256 14 6 -0.001130491 -0.002334476 0.000129911 15 1 -0.001098148 -0.000220077 0.000090103 16 1 -0.000335683 -0.000446789 0.000374675 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083574 RMS 0.001250305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003875508 RMS 0.000934296 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 Update second derivatives using D2CorX and points 3 4 DE= -1.59D-03 DEPred=-1.58D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-01 DXNew= 1.4270D+00 2.1666D+00 Trust test= 1.01D+00 RLast= 7.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00237 0.00412 0.01248 0.01296 Eigenvalues --- 0.02681 0.02681 0.02696 0.02722 0.03916 Eigenvalues --- 0.04109 0.05317 0.05495 0.09230 0.09478 Eigenvalues --- 0.12798 0.13490 0.15653 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16168 0.20473 0.21971 Eigenvalues --- 0.22000 0.24436 0.27471 0.28519 0.32899 Eigenvalues --- 0.37079 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37268 0.38897 Eigenvalues --- 0.53930 0.65070 RFO step: Lambda=-1.41527494D-03 EMin= 9.22291080D-04 Quartic linear search produced a step of 0.55786. Iteration 1 RMS(Cart)= 0.11776470 RMS(Int)= 0.02584381 Iteration 2 RMS(Cart)= 0.03861263 RMS(Int)= 0.00068191 Iteration 3 RMS(Cart)= 0.00104135 RMS(Int)= 0.00001760 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R2 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 R3 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R4 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R5 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R6 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R7 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R8 2.91958 0.00361 -0.00345 0.01362 0.01017 2.92975 R9 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R10 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R11 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R12 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R13 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R14 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R15 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 A1 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 A2 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A3 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A4 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A5 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A6 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A7 1.91322 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A8 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A9 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A10 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A11 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A12 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A13 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A14 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A15 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A16 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A17 1.91323 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A18 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A19 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A20 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A21 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A22 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A23 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A24 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 D1 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 D2 -0.01617 0.00035 0.00241 0.01061 0.01303 -0.00315 D3 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 D4 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D5 -1.83731 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D6 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D7 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D8 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D9 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D10 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D11 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D12 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D13 1.26324 0.00023 0.05845 -0.05690 0.00157 1.26481 D14 -2.99580 0.00015 0.06621 -0.04791 0.01828 -2.97752 D15 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D16 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D17 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D18 -0.77874 -0.00057 0.07180 -0.05326 0.01855 -0.76019 D19 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D20 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D21 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D22 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D23 -1.83732 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D24 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D25 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D26 -0.01617 0.00035 0.00241 0.01061 0.01303 -0.00315 D27 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D28 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 D29 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 Item Value Threshold Converged? Maximum Force 0.003876 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.470904 0.001800 NO RMS Displacement 0.153736 0.001200 NO Predicted change in Energy=-1.376165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.706053 0.787027 1.308096 2 1 0 -5.127555 0.583614 0.340133 3 1 0 -5.289093 0.457464 2.147523 4 6 0 -3.550742 1.397516 1.456205 5 1 0 -3.173489 1.574504 2.449595 6 6 0 -2.674839 1.882112 0.332055 7 1 0 -1.705222 1.392684 0.388389 8 1 0 -3.116340 1.604639 -0.620047 9 6 0 -2.459615 3.417040 0.367816 10 1 0 -3.426515 3.902154 0.480241 11 1 0 -2.048751 3.743134 -0.582587 12 6 0 -1.547595 3.844317 1.486479 13 1 0 -1.892833 3.616522 2.481159 14 6 0 -0.397146 4.462523 1.332639 15 1 0 -0.006841 4.715447 0.363266 16 1 0 0.212874 4.749269 2.168605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075171 0.000000 3 H 1.073865 1.818974 0.000000 4 C 1.315058 2.096281 2.093678 0.000000 5 H 2.066856 3.041393 2.411391 1.077251 0.000000 6 C 2.505533 2.775244 3.487101 1.505241 2.197101 7 H 3.196509 3.517001 4.100406 2.132181 2.537211 8 H 2.629336 2.451413 3.700853 2.131297 3.070322 9 C 3.584352 3.891912 4.464571 2.540399 2.870255 10 H 3.467936 3.731740 4.256163 2.690939 3.059467 11 H 4.401648 4.506996 5.361804 3.451749 3.893857 12 C 4.399398 4.976184 5.089849 3.162333 2.953503 13 H 4.158885 4.924018 4.650327 2.953503 2.410584 14 C 5.663616 6.197401 6.374612 4.399398 4.158885 15 H 6.197401 6.579840 7.015425 4.976184 4.924018 16 H 6.374612 7.015424 6.977942 5.089849 4.650327 6 7 8 9 10 6 C 0.000000 7 H 1.087598 0.000000 8 H 1.085547 1.747319 0.000000 9 C 1.550357 2.160451 2.166093 0.000000 10 H 2.160451 3.044458 2.566207 1.087598 0.000000 11 H 2.166093 2.566207 2.390463 1.085547 1.747319 12 C 2.540398 2.690939 3.451749 1.505241 2.132181 13 H 2.870255 3.059467 3.893857 2.197101 2.537211 14 C 3.584352 3.467936 4.401648 2.505533 3.196509 15 H 3.891912 3.731740 4.506996 2.775244 3.517001 16 H 4.464571 4.256162 5.361804 3.487101 4.100406 11 12 13 14 15 11 H 0.000000 12 C 2.131297 0.000000 13 H 3.070322 1.077251 0.000000 14 C 2.629336 1.315058 2.066856 0.000000 15 H 2.451413 2.096281 3.041393 1.075171 0.000000 16 H 3.700853 2.093678 2.411391 1.073865 1.818974 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 -2.827460 -0.291892 0.156877 2 1 0 -3.278664 0.677218 0.271916 3 1 0 -3.471811 -1.129970 0.345615 4 6 0 -1.569185 -0.442935 -0.194278 5 1 0 -1.168089 -1.437423 -0.297149 6 6 0 -0.607608 0.678983 -0.481367 7 1 0 -0.243314 0.594565 -1.502658 8 1 0 -1.124298 1.630669 -0.405626 9 6 0 0.607608 0.678983 0.481367 10 1 0 0.243314 0.594565 1.502658 11 1 0 1.124298 1.630669 0.405626 12 6 0 1.569185 -0.442935 0.194278 13 1 0 1.168089 -1.437423 0.297149 14 6 0 2.827459 -0.291892 -0.156877 15 1 0 3.278664 0.677218 -0.271916 16 1 0 3.471811 -1.129970 -0.345615 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4742265 1.5611887 1.4744198 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5549620352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.002216 0.000000 Ang= 0.25 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=4722669. 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) = -231.690939091 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 -0.002826165 -0.000942800 -0.001177763 2 1 0.001103155 0.000290361 -0.000314471 3 1 0.000709688 0.000757015 0.000454058 4 6 0.001292327 -0.000371089 0.004016947 5 1 -0.000463349 -0.000553154 -0.000443586 6 6 0.001222920 -0.003106196 -0.003634012 7 1 -0.000476563 0.001367726 0.000243926 8 1 -0.001018696 0.000665939 0.000813893 9 6 -0.001336665 0.003286706 -0.003429408 10 1 0.000483045 -0.001378003 0.000158306 11 1 0.001043809 -0.000705795 0.000745619 12 6 -0.001162103 0.000164418 0.004070158 13 1 0.000449292 0.000575461 -0.000429439 14 6 0.002787577 0.001004038 -0.001218411 15 1 -0.001112939 -0.000274834 -0.000293228 16 1 -0.000695333 -0.000779794 0.000437408 ------------------------------------------------------------------- Cartesian Forces: Max 0.004070158 RMS 0.001584538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002264491 RMS 0.000815190 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= -1.19D-03 DEPred=-1.38D-03 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-01 DXNew= 2.4000D+00 2.6954D+00 Trust test= 8.62D-01 RLast= 8.98D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00136 0.00237 0.00441 0.01253 0.01319 Eigenvalues --- 0.02666 0.02681 0.02681 0.02719 0.03948 Eigenvalues --- 0.04153 0.05315 0.05480 0.09175 0.09554 Eigenvalues --- 0.12760 0.13426 0.15496 0.15983 0.16000 Eigenvalues --- 0.16000 0.16000 0.16139 0.21488 0.21953 Eigenvalues --- 0.22000 0.24312 0.27969 0.28519 0.32126 Eigenvalues --- 0.37065 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37254 0.37274 0.38465 Eigenvalues --- 0.53930 0.64409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.17880528D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26357 -0.26357 Iteration 1 RMS(Cart)= 0.10930936 RMS(Int)= 0.00492630 Iteration 2 RMS(Cart)= 0.00967411 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00004151 RMS(Int)= 0.00002391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R2 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 R3 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R4 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R5 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R6 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R7 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R8 2.92975 0.00194 0.00268 0.00651 0.00919 2.93894 R9 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R10 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R11 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R12 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R13 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R14 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R15 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 A1 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 A2 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A3 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A4 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A5 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A6 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A7 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A8 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A9 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A10 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A11 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A12 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A13 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A14 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A15 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A16 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A17 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A18 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A19 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A20 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A21 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A22 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A23 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A24 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 D1 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 D2 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D3 0.00015 0.00018 0.00206 0.00038 0.00244 0.00259 D4 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D5 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D6 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D7 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D8 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D9 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D10 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D11 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D12 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D13 1.26481 -0.00009 0.00041 -0.06394 -0.06353 1.20128 D14 -2.97752 -0.00012 0.00482 -0.06795 -0.06314 -3.04066 D15 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D16 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D17 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D18 -0.76019 -0.00071 0.00489 -0.07750 -0.07261 -0.83280 D19 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D20 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D21 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D22 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D23 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D24 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D25 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D26 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D27 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D28 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 D29 0.00015 0.00018 0.00206 0.00038 0.00244 0.00260 Item Value Threshold Converged? Maximum Force 0.002264 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.321070 0.001800 NO RMS Displacement 0.112065 0.001200 NO Predicted change in Energy=-3.533971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.673100 0.844368 1.342928 2 1 0 -5.170067 0.751010 0.394176 3 1 0 -5.223589 0.500632 2.198201 4 6 0 -3.464106 1.350538 1.450552 5 1 0 -3.007546 1.422302 2.423044 6 6 0 -2.643190 1.876636 0.300958 7 1 0 -1.650775 1.435024 0.325728 8 1 0 -3.105650 1.588984 -0.637865 9 6 0 -2.492243 3.424070 0.338074 10 1 0 -3.482984 3.863025 0.417284 11 1 0 -2.059996 3.759669 -0.599229 12 6 0 -1.634329 3.891451 1.486022 13 1 0 -2.059419 3.769745 2.467768 14 6 0 -0.429008 4.403451 1.365541 15 1 0 0.037249 4.545545 0.407295 16 1 0 0.148999 4.703516 2.219093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075092 0.000000 3 H 1.073631 1.822103 0.000000 4 C 1.315088 2.094198 2.092152 0.000000 5 H 2.067541 3.040301 2.410576 1.076726 0.000000 6 C 2.504359 2.767820 3.485882 1.507398 2.200551 7 H 3.243149 3.585802 4.140561 2.135541 2.497944 8 H 2.633419 2.455428 3.703167 2.132330 3.067014 9 C 3.524306 3.784063 4.412121 2.545910 2.935935 10 H 3.374238 3.539974 4.184144 2.716723 3.194721 11 H 4.370271 4.439755 5.334347 3.460785 3.936403 12 C 4.305731 4.853446 4.988752 3.131386 2.976648 13 H 4.080983 4.805067 4.557603 2.976648 2.532081 14 C 5.538944 6.063127 6.238055 4.305731 4.080983 15 H 6.063127 6.443198 6.873506 4.853446 4.805067 16 H 6.238055 6.873506 6.821244 4.988752 4.557602 6 7 8 9 10 6 C 0.000000 7 H 1.086518 0.000000 8 H 1.085358 1.751820 0.000000 9 C 1.555221 2.159751 2.167086 0.000000 10 H 2.159751 3.043116 2.535149 1.086518 0.000000 11 H 2.167086 2.535149 2.409721 1.085358 1.751820 12 C 2.545910 2.716723 3.460785 1.507398 2.135541 13 H 2.935935 3.194721 3.936403 2.200551 2.497944 14 C 3.524306 3.374238 4.370271 2.504359 3.243149 15 H 3.784063 3.539974 4.439754 2.767820 3.585802 16 H 4.412121 4.184143 5.334347 3.485882 4.140561 11 12 13 14 15 11 H 0.000000 12 C 2.132330 0.000000 13 H 3.067014 1.076726 0.000000 14 C 2.633419 1.315088 2.067541 0.000000 15 H 2.455429 2.094198 3.040301 1.075092 0.000000 16 H 3.703168 2.092152 2.410576 1.073631 1.822103 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 -2.762957 -0.325689 0.189844 2 1 0 -3.191525 0.628245 0.439167 3 1 0 -3.392683 -1.180491 0.349351 4 6 0 -1.540300 -0.439793 -0.280842 5 1 0 -1.155672 -1.417358 -0.516993 6 6 0 -0.591088 0.709502 -0.505265 7 1 0 -0.182285 0.657488 -1.510600 8 1 0 -1.129487 1.647993 -0.419462 9 6 0 0.591088 0.709502 0.505265 10 1 0 0.182285 0.657488 1.510600 11 1 0 1.129487 1.647993 0.419461 12 6 0 1.540300 -0.439793 0.280842 13 1 0 1.155672 -1.417358 0.516993 14 6 0 2.762957 -0.325689 -0.189844 15 1 0 3.191525 0.628245 -0.439167 16 1 0 3.392683 -1.180491 -0.349352 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4732311 1.6166173 1.5273459 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 216.1119631587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 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_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000637 0.000000 Ang= 0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722779. 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) = -231.691356626 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 -0.002217951 -0.000602359 -0.000977491 2 1 0.000538458 0.000051236 -0.000140104 3 1 0.000498640 -0.000023961 0.000145300 4 6 0.001509959 0.001374588 0.002966336 5 1 -0.000148442 -0.000243606 -0.000330378 6 6 0.001348903 -0.001591709 -0.002119762 7 1 -0.000563645 0.000661512 -0.000112684 8 1 -0.000594514 0.000663168 0.000570186 9 6 -0.001415109 0.001696777 -0.001991210 10 1 0.000559181 -0.000654431 -0.000164398 11 1 0.000612009 -0.000690930 0.000516151 12 6 -0.001414854 -0.001525520 0.002939319 13 1 0.000137937 0.000260277 -0.000322112 14 6 0.002185846 0.000653310 -0.001016316 15 1 -0.000542727 -0.000044462 -0.000125139 16 1 -0.000493691 0.000016109 0.000162303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002966336 RMS 0.001131226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001520417 RMS 0.000545387 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 5 6 DE= -4.18D-04 DEPred=-3.53D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 4.0363D+00 1.6506D+00 Trust test= 1.18D+00 RLast= 5.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00237 0.00393 0.01253 0.01418 Eigenvalues --- 0.02633 0.02681 0.02681 0.02814 0.03974 Eigenvalues --- 0.04154 0.05215 0.05341 0.09141 0.09335 Eigenvalues --- 0.12743 0.13382 0.14125 0.15983 0.15998 Eigenvalues --- 0.16000 0.16000 0.16139 0.20089 0.21974 Eigenvalues --- 0.22000 0.24393 0.27578 0.28519 0.32949 Eigenvalues --- 0.36855 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37270 0.38475 Eigenvalues --- 0.53930 0.64387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.68207974D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38418 -0.70259 0.31841 Iteration 1 RMS(Cart)= 0.04098036 RMS(Int)= 0.00052541 Iteration 2 RMS(Cart)= 0.00077376 RMS(Int)= 0.00002796 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00002796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R2 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 R3 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R4 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R5 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R6 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R7 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R8 2.93894 -0.00032 0.00029 0.00121 0.00150 2.94045 R9 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R10 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R11 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R12 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R13 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R14 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R15 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 A1 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 A2 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A3 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A4 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A5 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A6 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A7 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A8 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A9 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A10 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A11 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A12 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A13 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A14 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A15 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A16 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A17 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A18 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A19 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A20 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A21 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A22 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A23 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A24 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 D1 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 D2 0.02019 0.00005 0.00482 -0.00709 -0.00227 0.01792 D3 0.00259 -0.00006 -0.00155 0.00323 0.00168 0.00427 D4 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D5 -2.26143 -0.00017 0.01978 -0.00544 0.01435 -2.24708 D6 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D7 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D8 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D9 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D10 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D11 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D12 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D13 1.20128 -0.00027 -0.02491 -0.03985 -0.06478 1.13650 D14 -3.04066 -0.00003 -0.03008 -0.04163 -0.07169 -3.11235 D15 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D16 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D17 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D18 -0.83280 -0.00054 -0.03380 -0.04946 -0.08326 -0.91605 D19 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D20 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D21 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D22 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D23 -2.26143 -0.00017 0.01978 -0.00544 0.01435 -2.24708 D24 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D25 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D26 0.02019 0.00005 0.00482 -0.00709 -0.00228 0.01792 D27 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D28 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 D29 0.00260 -0.00006 -0.00155 0.00323 0.00168 0.00427 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.116384 0.001800 NO RMS Displacement 0.040887 0.001200 NO Predicted change in Energy=-1.362846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.658952 0.855668 1.369953 2 1 0 -5.171346 0.765853 0.429476 3 1 0 -5.186128 0.501606 2.235364 4 6 0 -3.445225 1.358668 1.453839 5 1 0 -2.961335 1.415700 2.412614 6 6 0 -2.653772 1.877923 0.276493 7 1 0 -1.667129 1.426524 0.264140 8 1 0 -3.158263 1.604329 -0.643796 9 6 0 -2.482456 3.424043 0.313247 10 1 0 -3.468613 3.874672 0.355716 11 1 0 -2.007613 3.744691 -0.607626 12 6 0 -1.653101 3.883149 1.489496 13 1 0 -2.105936 3.776832 2.459182 14 6 0 -0.442289 4.390774 1.392394 15 1 0 0.039651 4.528919 0.441731 16 1 0 0.112752 4.700614 2.257344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074761 0.000000 3 H 1.073411 1.825179 0.000000 4 C 1.316502 2.092903 2.091908 0.000000 5 H 2.069464 3.039620 2.411782 1.075478 0.000000 6 C 2.502280 2.756498 3.484860 1.510685 2.207093 7 H 3.240324 3.569784 4.138182 2.140471 2.508193 8 H 2.620638 2.430526 3.690230 2.131378 3.068551 9 C 3.528500 3.782805 4.420974 2.548264 2.944505 10 H 3.399996 3.545348 4.226170 2.745305 3.245721 11 H 4.391681 4.467466 5.357531 3.465469 3.931365 12 C 4.267912 4.818633 4.947063 3.096125 2.941416 13 H 4.029579 4.752098 4.501642 2.941416 2.511736 14 C 5.502520 6.035830 6.191949 4.267912 4.029579 15 H 6.035830 6.427698 6.837042 4.818633 4.752098 16 H 6.191949 6.837042 6.760938 4.947063 4.501642 6 7 8 9 10 6 C 0.000000 7 H 1.085070 0.000000 8 H 1.084572 1.754834 0.000000 9 C 1.556016 2.158066 2.164257 0.000000 10 H 2.158066 3.040915 2.499960 1.085070 0.000000 11 H 2.164257 2.499960 2.430319 1.084572 1.754834 12 C 2.548264 2.745305 3.465469 1.510685 2.140471 13 H 2.944505 3.245721 3.931365 2.207093 2.508192 14 C 3.528500 3.399995 4.391681 2.502280 3.240324 15 H 3.782805 3.545348 4.467466 2.756498 3.569784 16 H 4.420974 4.226170 5.357531 3.484860 4.138182 11 12 13 14 15 11 H 0.000000 12 C 2.131378 0.000000 13 H 3.068551 1.075478 0.000000 14 C 2.620638 1.316502 2.069464 0.000000 15 H 2.430526 2.092903 3.039620 1.074761 0.000000 16 H 3.690230 2.091908 2.411782 1.073411 1.825179 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 -2.744459 -0.351406 0.193323 2 1 0 -3.181215 0.594596 0.456832 3 1 0 -3.364273 -1.216981 0.330515 4 6 0 -1.521495 -0.441941 -0.285570 5 1 0 -1.127902 -1.406611 -0.552307 6 6 0 -0.598757 0.735393 -0.496776 7 1 0 -0.202729 0.720328 -1.506881 8 1 0 -1.157373 1.656394 -0.370272 9 6 0 0.598757 0.735393 0.496776 10 1 0 0.202729 0.720328 1.506881 11 1 0 1.157373 1.656394 0.370272 12 6 0 1.521495 -0.441941 0.285570 13 1 0 1.127902 -1.406611 0.552307 14 6 0 2.744459 -0.351406 -0.193323 15 1 0 3.181215 0.594596 -0.456832 16 1 0 3.364273 -1.216981 -0.330515 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1579481 1.6388303 1.5389169 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 216.2394559314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000589 0.000000 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722779. 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) = -231.691506440 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 0.000434439 -0.000459954 -0.000115111 2 1 -0.000221967 0.000272154 0.000107379 3 1 -0.000202778 0.000263212 -0.000012685 4 6 0.000494326 -0.000623148 -0.000468865 5 1 0.000112754 0.000435023 0.000126093 6 6 -0.000494507 0.000619672 0.000294593 7 1 -0.000030086 -0.000217267 0.000153947 8 1 0.000046916 0.000026393 -0.000079515 9 6 0.000503223 -0.000633508 0.000246501 10 1 0.000035205 0.000209147 0.000163795 11 1 -0.000049472 -0.000022338 -0.000079208 12 6 -0.000508648 0.000645881 -0.000420281 13 1 -0.000108995 -0.000440987 0.000107276 14 6 -0.000437544 0.000464879 -0.000077434 15 1 0.000225083 -0.000277100 0.000086143 16 1 0.000202050 -0.000262060 -0.000032627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645881 RMS 0.000324403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567439 RMS 0.000201531 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 6 7 DE= -1.50D-04 DEPred=-1.36D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 4.0363D+00 6.8744D-01 Trust test= 1.10D+00 RLast= 2.29D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00237 0.00274 0.01251 0.01526 Eigenvalues --- 0.02674 0.02681 0.02682 0.03177 0.04001 Eigenvalues --- 0.04265 0.05189 0.05359 0.09108 0.09507 Eigenvalues --- 0.12724 0.13443 0.14755 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16206 0.20101 0.21990 Eigenvalues --- 0.22000 0.24263 0.28042 0.28519 0.32445 Eigenvalues --- 0.36843 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37267 0.38545 Eigenvalues --- 0.53930 0.63778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.07286615D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76700 0.47484 -0.40347 0.16164 Iteration 1 RMS(Cart)= 0.02002884 RMS(Int)= 0.00009604 Iteration 2 RMS(Cart)= 0.00014746 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R2 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 R3 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R4 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R5 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R6 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R7 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R8 2.94045 -0.00033 0.00023 -0.00093 -0.00070 2.93975 R9 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R10 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R11 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R12 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R13 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R14 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R15 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 A1 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 A2 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A3 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A4 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A5 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A6 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A7 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A8 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A9 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A10 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A11 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A12 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A13 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A14 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A15 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A16 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A17 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A18 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A19 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A20 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A21 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A22 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A23 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A24 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 D1 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 D2 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D3 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 D4 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D5 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D6 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D7 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D8 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D9 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D10 -1.21236 0.00012 0.00906 -0.00358 0.00547 -1.20688 D11 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D12 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D13 1.13650 -0.00034 -0.00052 -0.02586 -0.02640 1.11011 D14 -3.11235 0.00015 -0.00152 -0.02106 -0.02257 -3.13492 D15 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D16 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D17 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D18 -0.91605 0.00001 -0.00116 -0.02282 -0.02398 -0.94003 D19 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D20 -1.21236 0.00012 0.00906 -0.00358 0.00547 -1.20688 D21 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D22 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D23 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D24 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D25 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D26 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D27 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D28 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 D29 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.050744 0.001800 NO RMS Displacement 0.020069 0.001200 NO Predicted change in Energy=-3.082473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.647283 0.861032 1.382913 2 1 0 -5.175350 0.779648 0.450393 3 1 0 -5.167416 0.514733 2.255738 4 6 0 -3.430107 1.357696 1.450668 5 1 0 -2.934767 1.418345 2.403399 6 6 0 -2.654445 1.878468 0.264535 7 1 0 -1.668397 1.426114 0.240533 8 1 0 -3.170005 1.606154 -0.650054 9 6 0 -2.482168 3.424110 0.301262 10 1 0 -3.468106 3.876289 0.332132 11 1 0 -1.996080 3.743197 -0.614343 12 6 0 -1.668312 3.884269 1.486867 13 1 0 -2.132789 3.774639 2.450702 14 6 0 -0.453538 4.384745 1.405432 15 1 0 0.044315 4.514078 0.461777 16 1 0 0.094695 4.686448 2.277613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074742 0.000000 3 H 1.073445 1.824695 0.000000 4 C 1.316352 2.092979 2.092120 0.000000 5 H 2.069952 3.040128 2.413097 1.075516 0.000000 6 C 2.501470 2.756250 3.484205 1.509890 2.205682 7 H 3.240080 3.572210 4.139421 2.138395 2.506341 8 H 2.621166 2.432181 3.691135 2.131295 3.068254 9 C 3.525203 3.777387 4.415315 2.547506 2.940564 10 H 3.403876 3.538058 4.229417 2.756062 3.258233 11 H 4.395996 4.474824 5.358891 3.465735 3.923371 12 C 4.245590 4.797110 4.918197 3.080390 2.919712 13 H 3.993991 4.714699 4.458022 2.919712 2.489484 14 C 5.477642 6.017004 6.157975 4.245590 3.993991 15 H 6.017004 6.418022 6.809934 4.797110 4.714699 16 H 6.157975 6.809934 6.715169 4.918197 4.458022 6 7 8 9 10 6 C 0.000000 7 H 1.085123 0.000000 8 H 1.084634 1.755103 0.000000 9 C 1.555646 2.158217 2.164044 0.000000 10 H 2.158217 3.041496 2.491398 1.085123 0.000000 11 H 2.164044 2.491398 2.438509 1.084634 1.755103 12 C 2.547506 2.756062 3.465735 1.509890 2.138395 13 H 2.940564 3.258233 3.923371 2.205682 2.506341 14 C 3.525203 3.403876 4.395996 2.501470 3.240080 15 H 3.777386 3.538058 4.474824 2.756250 3.572210 16 H 4.415315 4.229417 5.358891 3.484205 4.139421 11 12 13 14 15 11 H 0.000000 12 C 2.131295 0.000000 13 H 3.068254 1.075516 0.000000 14 C 2.621166 1.316352 2.069952 0.000000 15 H 2.432181 2.092979 3.040128 1.074742 0.000000 16 H 3.691135 2.092120 2.413097 1.073445 1.824695 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 -2.731920 -0.364818 0.194299 2 1 0 -3.173546 0.573697 0.475771 3 1 0 -3.340983 -1.237719 0.333478 4 6 0 -1.511839 -0.439448 -0.294183 5 1 0 -1.108018 -1.398167 -0.567167 6 6 0 -0.599815 0.746963 -0.495208 7 1 0 -0.206741 0.743527 -1.506630 8 1 0 -1.165227 1.662477 -0.358926 9 6 0 0.599815 0.746963 0.495208 10 1 0 0.206741 0.743527 1.506630 11 1 0 1.165227 1.662477 0.358926 12 6 0 1.511839 -0.439447 0.294184 13 1 0 1.108018 -1.398167 0.567167 14 6 0 2.731920 -0.364818 -0.194300 15 1 0 3.173546 0.573697 -0.475771 16 1 0 3.340983 -1.237719 -0.333478 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9875997 1.6529634 1.5487099 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 216.4291516824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 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=4722833. 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) = -231.691524676 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 -0.000181659 0.000209496 0.000104406 2 1 0.000018917 -0.000133997 -0.000016508 3 1 0.000026404 -0.000095029 -0.000033220 4 6 -0.000103251 0.000199075 -0.000117129 5 1 0.000161378 -0.000168079 0.000027062 6 6 -0.000060744 0.000191120 0.000074608 7 1 0.000072899 -0.000056755 0.000028152 8 1 0.000145703 0.000025337 -0.000064279 9 6 0.000062957 -0.000194630 0.000062756 10 1 -0.000071908 0.000055184 0.000033345 11 1 -0.000147717 -0.000022141 -0.000060768 12 6 0.000099266 -0.000192752 -0.000130403 13 1 -0.000160287 0.000166347 0.000040788 14 6 0.000184752 -0.000214407 0.000087672 15 1 -0.000019329 0.000134651 -0.000009026 16 1 -0.000027382 0.000096579 -0.000027457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214407 RMS 0.000114992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178961 RMS 0.000077204 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 6 7 8 DE= -1.82D-05 DEPred=-3.08D-05 R= 5.92D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-02 DXNew= 4.0363D+00 2.4002D-01 Trust test= 5.92D-01 RLast= 8.00D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00237 0.00327 0.01252 0.01653 Eigenvalues --- 0.02674 0.02681 0.02681 0.04000 0.04059 Eigenvalues --- 0.04487 0.05295 0.05358 0.09112 0.09557 Eigenvalues --- 0.12725 0.13284 0.14771 0.15953 0.15999 Eigenvalues --- 0.16000 0.16000 0.16129 0.20192 0.21991 Eigenvalues --- 0.22000 0.24298 0.28176 0.28519 0.31765 Eigenvalues --- 0.36861 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37251 0.37270 0.38361 Eigenvalues --- 0.53930 0.63389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.58663063D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82459 0.19207 0.02237 0.02106 -0.06010 Iteration 1 RMS(Cart)= 0.01535257 RMS(Int)= 0.00010747 Iteration 2 RMS(Cart)= 0.00016358 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R2 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 R3 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R4 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R5 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R6 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R7 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R8 2.93975 -0.00018 0.00112 -0.00108 0.00004 2.93979 R9 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R10 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R11 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R12 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R13 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R14 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R15 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 A1 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 A2 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A3 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A4 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A5 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A6 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A7 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A8 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A9 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A10 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A11 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A12 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A13 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A14 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A15 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A16 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A17 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A18 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A19 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A20 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A21 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A22 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A23 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A24 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 D1 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 D2 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D3 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 D4 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D5 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D6 -0.18755 0.00001 -0.02009 -0.00250 -0.02259 -0.21014 D7 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D8 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D9 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D10 -1.20688 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D11 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D12 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D13 1.11011 -0.00002 0.00116 -0.00389 -0.00272 1.10739 D14 -3.13492 -0.00002 0.00140 -0.00311 -0.00172 -3.13664 D15 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D16 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D17 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D18 -0.94003 0.00011 0.00110 -0.00168 -0.00058 -0.94062 D19 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D20 -1.20688 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D21 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D22 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D23 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D24 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D25 -0.18755 0.00001 -0.02009 -0.00250 -0.02259 -0.21014 D26 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D27 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D28 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 D29 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.046703 0.001800 NO RMS Displacement 0.015387 0.001200 NO Predicted change in Energy=-6.103992D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.643951 0.869861 1.386918 2 1 0 -5.181223 0.803567 0.458440 3 1 0 -5.159141 0.517770 2.260346 4 6 0 -3.420499 1.351994 1.448651 5 1 0 -2.914275 1.393919 2.396805 6 6 0 -2.649654 1.878001 0.261939 7 1 0 -1.660709 1.431908 0.237165 8 1 0 -3.163654 1.603334 -0.652810 9 6 0 -2.487039 3.424705 0.298848 10 1 0 -3.475902 3.870668 0.328722 11 1 0 -2.002514 3.746149 -0.616746 12 6 0 -1.677975 3.890059 1.485454 13 1 0 -2.153462 3.799354 2.446027 14 6 0 -0.456748 4.375721 1.409086 15 1 0 0.050424 4.489784 0.468399 16 1 0 0.086570 4.683173 2.282324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074768 0.000000 3 H 1.073437 1.824564 0.000000 4 C 1.316471 2.093188 2.092284 0.000000 5 H 2.070335 3.040530 2.413645 1.075647 0.000000 6 C 2.501828 2.757147 3.484448 1.509692 2.204997 7 H 3.246160 3.582986 4.143420 2.137977 2.497381 8 H 2.624833 2.438255 3.694170 2.131966 3.066952 9 C 3.516161 3.762241 4.408840 2.547455 2.950940 10 H 3.389537 3.511702 4.219762 2.756996 3.275161 11 H 4.389178 4.463071 5.353913 3.465332 3.930112 12 C 4.234184 4.780578 4.908289 3.078883 2.930821 13 H 3.988254 4.700273 4.453916 2.930821 2.523366 14 C 5.461155 5.998722 6.141736 4.234184 3.988254 15 H 5.998722 6.399876 6.791725 4.780578 4.700273 16 H 6.141736 6.791725 6.698399 4.908289 4.453916 6 7 8 9 10 6 C 0.000000 7 H 1.085184 0.000000 8 H 1.084621 1.755074 0.000000 9 C 1.555668 2.158209 2.163528 0.000000 10 H 2.158209 3.041522 2.490322 1.085184 0.000000 11 H 2.163528 2.490322 2.437458 1.084621 1.755074 12 C 2.547455 2.756996 3.465332 1.509692 2.137977 13 H 2.950940 3.275161 3.930112 2.204997 2.497381 14 C 3.516161 3.389537 4.389178 2.501828 3.246160 15 H 3.762241 3.511702 4.463071 2.757147 3.582986 16 H 4.408840 4.219762 5.353913 3.484448 4.143420 11 12 13 14 15 11 H 0.000000 12 C 2.131966 0.000000 13 H 3.066952 1.075647 0.000000 14 C 2.624833 1.316471 2.070335 0.000000 15 H 2.438255 2.093188 3.040530 1.074768 0.000000 16 H 3.694170 2.092284 2.413645 1.073437 1.824564 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 -2.723304 -0.368734 0.199167 2 1 0 -3.160932 0.566274 0.498110 3 1 0 -3.332810 -1.242466 0.330932 4 6 0 -1.509003 -0.437816 -0.304615 5 1 0 -1.110505 -1.392615 -0.598851 6 6 0 -0.596851 0.749384 -0.498793 7 1 0 -0.197616 0.746833 -1.507867 8 1 0 -1.162745 1.664973 -0.365137 9 6 0 0.596851 0.749384 0.498793 10 1 0 0.197616 0.746833 1.507867 11 1 0 1.162745 1.664973 0.365137 12 6 0 1.509003 -0.437816 0.304615 13 1 0 1.110505 -1.392615 0.598851 14 6 0 2.723304 -0.368734 -0.199167 15 1 0 3.160932 0.566274 -0.498110 16 1 0 3.332810 -1.242466 -0.330932 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8830076 1.6599392 1.5562115 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 216.5022279678 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= 0.01 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=4722833. 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) = -231.691528812 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.000063626 0.000011576 0.000012294 2 1 -0.000007595 0.000009086 -0.000014813 3 1 0.000010016 -0.000002081 -0.000001351 4 6 -0.000078514 -0.000061691 0.000087781 5 1 -0.000001170 0.000073854 0.000038984 6 6 -0.000009498 0.000183278 -0.000084506 7 1 -0.000013460 -0.000009907 -0.000003967 8 1 0.000045316 -0.000001315 -0.000029378 9 6 0.000006623 -0.000178715 -0.000094017 10 1 0.000013333 0.000010108 -0.000003887 11 1 -0.000046236 0.000002776 -0.000027799 12 6 0.000081349 0.000057192 0.000088244 13 1 0.000002363 -0.000075748 0.000035104 14 6 -0.000063207 -0.000012240 0.000013727 15 1 0.000007107 -0.000008312 -0.000015494 16 1 -0.000010053 0.000002140 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183278 RMS 0.000055335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202662 RMS 0.000051005 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.14D-06 DEPred=-6.10D-06 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 4.0363D+00 2.5030D-01 Trust test= 6.78D-01 RLast= 8.34D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00333 0.01253 0.01684 Eigenvalues --- 0.02667 0.02681 0.02681 0.04000 0.04020 Eigenvalues --- 0.04521 0.05279 0.05359 0.09111 0.09558 Eigenvalues --- 0.12726 0.13135 0.14712 0.15911 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.20131 0.21991 Eigenvalues --- 0.22000 0.24557 0.28519 0.28531 0.31676 Eigenvalues --- 0.36852 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37271 0.38163 Eigenvalues --- 0.53930 0.63787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.49505763D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69112 0.25454 0.03618 0.00015 0.01800 Iteration 1 RMS(Cart)= 0.00771715 RMS(Int)= 0.00002486 Iteration 2 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R2 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 R3 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R4 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R5 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R6 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R7 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R8 2.93979 -0.00020 -0.00017 -0.00046 -0.00063 2.93916 R9 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R10 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R11 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R12 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R13 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R14 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R15 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 A1 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 A2 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A3 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A4 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A5 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A6 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A7 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A8 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A9 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A10 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A11 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A12 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A13 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A14 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A15 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A16 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A17 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A18 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A19 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A20 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A21 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A22 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A23 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A24 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 D1 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 D2 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D3 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 D4 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D5 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D6 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D7 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D8 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D9 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D10 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D11 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D12 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D13 1.10739 -0.00005 0.00459 -0.00065 0.00394 1.11133 D14 -3.13664 0.00003 0.00420 0.00072 0.00491 -3.13173 D15 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D16 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D17 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D18 -0.94062 0.00002 0.00430 0.00086 0.00516 -0.93545 D19 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D20 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D21 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D22 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D23 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D24 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D25 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D26 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D27 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D28 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 D29 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.022391 0.001800 NO RMS Displacement 0.007707 0.001200 NO Predicted change in Energy=-1.528096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.646476 0.866096 1.384177 2 1 0 -5.178580 0.791963 0.453309 3 1 0 -5.164266 0.516000 2.256863 4 6 0 -3.425878 1.354774 1.449558 5 1 0 -2.925101 1.404949 2.400242 6 6 0 -2.651405 1.878307 0.263897 7 1 0 -1.663443 1.429856 0.241609 8 1 0 -3.163736 1.604025 -0.651898 9 6 0 -2.485227 3.424301 0.300731 10 1 0 -3.473026 3.872492 0.333175 11 1 0 -2.002404 3.745413 -0.615874 12 6 0 -1.672572 3.887240 1.486044 13 1 0 -2.142540 3.788171 2.448547 14 6 0 -0.454309 4.379623 1.406462 15 1 0 0.047627 4.501632 0.463954 16 1 0 0.091582 4.685123 2.278773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074777 0.000000 3 H 1.073431 1.824601 0.000000 4 C 1.316412 2.093139 2.092194 0.000000 5 H 2.070237 3.040471 2.413431 1.075684 0.000000 6 C 2.501981 2.757287 3.484576 1.509864 2.205209 7 H 3.243729 3.578814 4.141515 2.137980 2.500420 8 H 2.624627 2.437319 3.694160 2.132361 3.067921 9 C 3.519839 3.769168 4.411567 2.547070 2.946051 10 H 3.394114 3.523209 4.222193 2.754530 3.265235 11 H 4.391103 4.467002 5.355287 3.465175 3.927607 12 C 4.240495 4.789506 4.914402 3.080389 2.926834 13 H 3.992631 4.709116 4.458103 2.926834 2.508881 14 C 5.469885 6.008206 6.150973 4.240495 3.992631 15 H 6.008206 6.408977 6.801736 4.789506 4.709116 16 H 6.150973 6.801736 6.708652 4.914402 4.458103 6 7 8 9 10 6 C 0.000000 7 H 1.085207 0.000000 8 H 1.084617 1.754870 0.000000 9 C 1.555335 2.157923 2.163627 0.000000 10 H 2.157923 3.041290 2.492383 1.085207 0.000000 11 H 2.163627 2.492383 2.436294 1.084617 1.754870 12 C 2.547070 2.754530 3.465175 1.509864 2.137980 13 H 2.946051 3.265235 3.927607 2.205209 2.500420 14 C 3.519839 3.394114 4.391103 2.501981 3.243729 15 H 3.769168 3.523209 4.467002 2.757287 3.578814 16 H 4.411567 4.222193 5.355287 3.484576 4.141515 11 12 13 14 15 11 H 0.000000 12 C 2.132361 0.000000 13 H 3.067921 1.075684 0.000000 14 C 2.624627 1.316412 2.070237 0.000000 15 H 2.437319 2.093139 3.040471 1.074777 0.000000 16 H 3.694160 2.092194 2.413431 1.073431 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385724 2.707606 0.366054 2 1 0 -0.196002 3.198489 -0.571062 3 1 0 -0.383374 3.332346 1.238950 4 6 0 -0.612935 1.412979 0.438568 5 1 0 -0.805868 0.961352 1.395598 6 6 0 -0.612935 0.478621 -0.747460 7 1 0 -1.515602 -0.123742 -0.742379 8 1 0 -0.603104 1.058370 -1.664078 9 6 0 0.612935 -0.478621 -0.747460 10 1 0 1.515602 0.123742 -0.742379 11 1 0 0.603104 -1.058370 -1.664078 12 6 0 0.612935 -1.412979 0.438568 13 1 0 0.805868 -0.961352 1.395598 14 6 0 0.385724 -2.707606 0.366054 15 1 0 0.196002 -3.198489 -0.571062 16 1 0 0.383374 -3.332346 1.238950 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403580 1.6560784 1.5524579 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4644066971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.550456 0.550456 -0.443845 0.443845 Ang= 113.20 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691530318 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000009588 -0.000035569 -0.000010562 2 1 -0.000006781 0.000010855 0.000002044 3 1 -0.000003051 0.000004405 0.000000621 4 6 -0.000032183 0.000040633 -0.000000284 5 1 0.000016314 -0.000007228 -0.000011807 6 6 0.000047612 0.000019997 0.000017320 7 1 0.000007380 -0.000016038 -0.000007466 8 1 -0.000009930 -0.000003762 0.000010007 9 6 -0.000047047 -0.000020894 0.000017799 10 1 -0.000007603 0.000016393 -0.000006396 11 1 0.000010250 0.000003254 0.000009862 12 6 0.000032123 -0.000040539 -0.000003394 13 1 -0.000016679 0.000007808 -0.000010892 14 6 -0.000009894 0.000036054 -0.000008418 15 1 0.000006834 -0.000010940 0.000001268 16 1 0.000003066 -0.000004429 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047612 RMS 0.000018661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017611 RMS 0.000008469 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.51D-06 DEPred=-1.53D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 4.0363D+00 1.0872D-01 Trust test= 9.85D-01 RLast= 3.62D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00237 0.00332 0.01253 0.01790 Eigenvalues --- 0.02670 0.02681 0.02681 0.04000 0.04195 Eigenvalues --- 0.04598 0.05283 0.05359 0.09110 0.09558 Eigenvalues --- 0.12725 0.13191 0.14688 0.15815 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.20076 0.21990 Eigenvalues --- 0.22000 0.24524 0.28289 0.28519 0.30594 Eigenvalues --- 0.36814 0.37175 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37268 0.38087 Eigenvalues --- 0.53930 0.63819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.86425772D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80498 0.13666 0.04676 0.00939 0.00221 Iteration 1 RMS(Cart)= 0.00041329 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 2.47D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R2 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R3 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R4 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R5 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R6 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R7 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R8 2.93916 -0.00002 0.00012 -0.00019 -0.00006 2.93910 R9 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R10 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R11 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R12 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R13 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R14 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R15 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 A1 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 A2 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A3 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A4 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A5 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A6 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A7 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A8 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A9 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A10 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A11 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A12 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A13 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A14 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A15 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A16 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A17 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A18 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A19 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A20 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A21 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A22 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A23 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A24 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 D1 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 D2 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D3 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 D4 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D5 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26707 D6 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D7 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D8 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D9 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D10 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D11 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D12 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D13 1.11133 0.00001 -0.00016 0.00003 -0.00013 1.11120 D14 -3.13173 0.00000 -0.00044 -0.00003 -0.00047 -3.13220 D15 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D16 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D17 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D18 -0.93545 -0.00001 -0.00051 -0.00006 -0.00057 -0.93602 D19 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D20 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D21 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D22 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D23 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26707 D24 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D25 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D26 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D27 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D28 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 D29 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001274 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-4.921110D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5099 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5553 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0852 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0846 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2841 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8481 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8674 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5293 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4248 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0435 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8658 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.4551 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3874 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9502 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.2989 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7737 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.2989 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7737 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3874 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9502 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8658 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4551 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0435 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4248 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5293 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8481 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8674 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2841 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.5451 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.036 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2134 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2055 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -129.8974 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -11.5273 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 109.4464 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 50.6654 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 169.0355 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -69.9908 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -57.8803 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -174.9616 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 63.6743 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -179.4349 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 63.4838 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.8803 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 63.4838 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -53.5975 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -174.9616 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -69.9908 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 109.4464 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 50.6654 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -129.8974 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 169.0355 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -11.5273 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.036 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.2055 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.5451 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.646476 0.866096 1.384177 2 1 0 -5.178580 0.791963 0.453309 3 1 0 -5.164266 0.516000 2.256863 4 6 0 -3.425878 1.354774 1.449558 5 1 0 -2.925101 1.404949 2.400242 6 6 0 -2.651405 1.878307 0.263897 7 1 0 -1.663443 1.429856 0.241609 8 1 0 -3.163736 1.604025 -0.651898 9 6 0 -2.485227 3.424301 0.300731 10 1 0 -3.473026 3.872492 0.333175 11 1 0 -2.002404 3.745413 -0.615874 12 6 0 -1.672572 3.887240 1.486044 13 1 0 -2.142540 3.788171 2.448547 14 6 0 -0.454309 4.379623 1.406462 15 1 0 0.047627 4.501632 0.463954 16 1 0 0.091582 4.685123 2.278773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074777 0.000000 3 H 1.073431 1.824601 0.000000 4 C 1.316412 2.093139 2.092194 0.000000 5 H 2.070237 3.040471 2.413431 1.075684 0.000000 6 C 2.501981 2.757287 3.484576 1.509864 2.205209 7 H 3.243729 3.578814 4.141515 2.137980 2.500420 8 H 2.624627 2.437319 3.694160 2.132361 3.067921 9 C 3.519839 3.769168 4.411567 2.547070 2.946051 10 H 3.394114 3.523209 4.222193 2.754530 3.265235 11 H 4.391103 4.467002 5.355287 3.465175 3.927607 12 C 4.240495 4.789506 4.914402 3.080389 2.926834 13 H 3.992631 4.709116 4.458103 2.926834 2.508881 14 C 5.469885 6.008206 6.150973 4.240495 3.992631 15 H 6.008206 6.408977 6.801736 4.789506 4.709116 16 H 6.150973 6.801736 6.708652 4.914402 4.458103 6 7 8 9 10 6 C 0.000000 7 H 1.085207 0.000000 8 H 1.084617 1.754870 0.000000 9 C 1.555335 2.157923 2.163627 0.000000 10 H 2.157923 3.041290 2.492383 1.085207 0.000000 11 H 2.163627 2.492383 2.436294 1.084617 1.754870 12 C 2.547070 2.754530 3.465175 1.509864 2.137980 13 H 2.946051 3.265235 3.927607 2.205209 2.500420 14 C 3.519839 3.394114 4.391103 2.501981 3.243729 15 H 3.769168 3.523209 4.467002 2.757287 3.578814 16 H 4.411567 4.222193 5.355287 3.484576 4.141515 11 12 13 14 15 11 H 0.000000 12 C 2.132361 0.000000 13 H 3.067921 1.075684 0.000000 14 C 2.624627 1.316412 2.070237 0.000000 15 H 2.437319 2.093139 3.040471 1.074777 0.000000 16 H 3.694160 2.092194 2.413431 1.073431 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385724 2.707606 0.366054 2 1 0 -0.196002 3.198489 -0.571062 3 1 0 -0.383374 3.332346 1.238950 4 6 0 -0.612935 1.412979 0.438568 5 1 0 -0.805868 0.961352 1.395598 6 6 0 -0.612935 0.478621 -0.747460 7 1 0 -1.515602 -0.123742 -0.742379 8 1 0 -0.603104 1.058370 -1.664078 9 6 0 0.612935 -0.478621 -0.747460 10 1 0 1.515602 0.123742 -0.742379 11 1 0 0.603104 -1.058370 -1.664078 12 6 0 0.612935 -1.412979 0.438568 13 1 0 0.805868 -0.961352 1.395598 14 6 0 0.385724 -2.707606 0.366054 15 1 0 0.196002 -3.198489 -0.571062 16 1 0 0.383374 -3.332346 1.238950 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403580 1.6560784 1.5524579 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17195 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73718 -0.65877 -0.64045 -0.61206 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53457 -0.50905 -0.47432 Alpha occ. eigenvalues -- -0.45907 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18511 0.18931 0.28320 0.29466 0.31106 Alpha virt. eigenvalues -- 0.32009 0.33530 0.34621 0.36218 0.37549 Alpha virt. eigenvalues -- 0.38048 0.39779 0.45081 0.49786 0.52817 Alpha virt. eigenvalues -- 0.58394 0.61658 0.85078 0.89126 0.94312 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01037 1.02241 1.03403 Alpha virt. eigenvalues -- 1.09216 1.09388 1.11378 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20937 1.28288 1.30804 1.33161 Alpha virt. eigenvalues -- 1.34872 1.37776 1.39438 1.41418 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45672 1.63143 1.64854 1.67816 Alpha virt. eigenvalues -- 1.72746 1.76911 1.99122 2.09029 2.35745 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196566 0.399740 0.396487 0.541304 -0.041790 -0.081029 2 H 0.399740 0.469885 -0.021691 -0.054866 0.002280 -0.001877 3 H 0.396487 -0.021691 0.466163 -0.051311 -0.001997 0.002588 4 C 0.541304 -0.054866 -0.051311 5.292893 0.398319 0.269589 5 H -0.041790 0.002280 -0.001997 0.398319 0.454064 -0.038307 6 C -0.081029 -0.001877 0.002588 0.269589 -0.038307 5.452898 7 H 0.001476 0.000056 -0.000060 -0.046037 -0.000701 0.382209 8 H 0.001131 0.002309 0.000060 -0.050720 0.002158 0.391622 9 C 0.000612 0.000052 -0.000067 -0.089710 -0.000602 0.249710 10 H 0.001360 0.000085 -0.000012 -0.000136 0.000242 -0.048045 11 H -0.000035 -0.000002 0.000001 0.003775 -0.000032 -0.039380 12 C 0.000114 0.000000 0.000002 0.000248 0.001725 -0.089710 13 H 0.000110 0.000000 -0.000002 0.001725 0.000279 -0.000602 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000612 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 7 8 9 10 11 12 1 C 0.001476 0.001131 0.000612 0.001360 -0.000035 0.000114 2 H 0.000056 0.002309 0.000052 0.000085 -0.000002 0.000000 3 H -0.000060 0.000060 -0.000067 -0.000012 0.000001 0.000002 4 C -0.046037 -0.050720 -0.089710 -0.000136 0.003775 0.000248 5 H -0.000701 0.002158 -0.000602 0.000242 -0.000032 0.001725 6 C 0.382209 0.391622 0.249710 -0.048045 -0.039380 -0.089710 7 H 0.503058 -0.022052 -0.048045 0.003404 -0.000589 -0.000136 8 H -0.022052 0.496368 -0.039380 -0.000589 -0.002240 0.003775 9 C -0.048045 -0.039380 5.452898 0.382209 0.391622 0.269589 10 H 0.003404 -0.000589 0.382209 0.503058 -0.022052 -0.046037 11 H -0.000589 -0.002240 0.391622 -0.022052 0.496368 -0.050720 12 C -0.000136 0.003775 0.269589 -0.046037 -0.050720 5.292893 13 H 0.000242 -0.000032 -0.038307 -0.000701 0.002158 0.398319 14 C 0.001360 -0.000035 -0.081029 0.001476 0.001131 0.541304 15 H 0.000085 -0.000002 -0.001877 0.000056 0.002309 -0.054866 16 H -0.000012 0.000001 0.002588 -0.000060 0.000060 -0.051311 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000002 0.000000 0.000000 0.000000 4 C 0.001725 0.000114 0.000000 0.000002 5 H 0.000279 0.000110 0.000000 -0.000002 6 C -0.000602 0.000612 0.000052 -0.000067 7 H 0.000242 0.001360 0.000085 -0.000012 8 H -0.000032 -0.000035 -0.000002 0.000001 9 C -0.038307 -0.081029 -0.001877 0.002588 10 H -0.000701 0.001476 0.000056 -0.000060 11 H 0.002158 0.001131 0.002309 0.000060 12 C 0.398319 0.541304 -0.054866 -0.051311 13 H 0.454064 -0.041790 0.002280 -0.001997 14 C -0.041790 5.196566 0.399740 0.396487 15 H 0.002280 0.399740 0.469885 -0.021691 16 H -0.001997 0.396487 -0.021691 0.466163 Mulliken charges: 1 1 C -0.416044 2 H 0.204029 3 H 0.209840 4 C -0.215188 5 H 0.224255 6 C -0.450262 7 H 0.225743 8 H 0.217626 9 C -0.450262 10 H 0.225743 11 H 0.217626 12 C -0.215188 13 H 0.224255 14 C -0.416044 15 H 0.204029 16 H 0.209840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002175 4 C 0.009067 6 C -0.006892 9 C -0.006892 12 C 0.009067 14 C -0.002175 Electronic spatial extent (au): = 815.9358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3093 YY= -38.0562 ZZ= -36.5637 XY= 1.4235 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3329 YY= 0.9202 ZZ= 2.4127 XY= 1.4235 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6791 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9077 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0954 XYZ= -1.0433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.5000 YYYY= -798.1497 ZZZZ= -147.2624 XXXY= 97.9755 XXXZ= 0.0000 YYYX= 93.9830 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0534 XXZZ= -48.6103 YYZZ= -150.4794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 25.3214 N-N= 2.164644066971D+02 E-N=-9.711157292009D+02 KE= 2.312814771703D+02 Symmetry A KE= 1.167039137687D+02 Symmetry B KE= 1.145775634016D+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||gauche|| 0,1|C,-4.6464763367,0.8660955905,1.384177361|H,-5.17857957,0.791963332 7,0.4533090008|H,-5.1642662236,0.5159997266,2.256862907|C,-3.425878306 9,1.354774377,1.4495578898|H,-2.9251012099,1.4049486815,2.400241907|C, -2.6514050195,1.8783073513,0.263896813|H,-1.6634425135,1.4298562617,0. 2416091952|H,-3.1637355416,1.6040248662,-0.6518984787|C,-2.485226678,3 .4243005827,0.3007307929|H,-3.4730256274,3.8724921075,0.3331749525|H,- 2.002404331,3.7454126405,-0.6158738598|C,-1.672572245,3.8872399513,1.4 860441484|H,-2.1425402169,3.7881714625,2.4485465131|C,-0.4543086364,4. 3796234722,1.406461683|H,0.0476265648,4.5016324977,0.4639542836|H,0.09 1581922,4.6851234764,2.2787728595||Version=EM64W-G09RevD.01|State=1-A| HF=-231.6915303|RMSD=6.993e-009|RMSF=1.866e-005|Dipole=-0.0008111,0.00 12872,-0.0503667|Quadrupole=0.7526483,-2.5425571,1.7899088,0.947659,0. 0409849,-0.1260822|PG=C02 [X(C6H10)]||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 01 13:21:21 2016.