Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4720. 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 23-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_anti.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.34865 0.60557 -0.21376 H 0.68905 -0.09657 0.51838 H -0.2203 0.26808 -1.05477 C 0.14817 2.93284 -1.1296 H -0.8175 3.29942 -0.85032 H 0.08486 2.45145 -2.08309 C 1.1392 4.10865 -1.21298 H 2.10487 3.74207 -1.49227 H 1.2025 4.59005 -0.25949 C 0.64926 5.1192 -2.26672 H -0.39823 5.23142 -2.45395 C 1.54482 5.86635 -2.95687 H 2.59232 5.75413 -2.76963 H 1.20442 6.56848 -3.68901 C 0.6381 1.9223 -0.07587 H 1.20705 2.25978 0.76514 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(1,15) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.54 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.3552 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,7,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,7,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A16 A(7,10,11) 120.0 estimate D2E/DX2 ! ! A17 A(7,10,12) 120.0 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(10,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,15,4) 120.0 estimate D2E/DX2 ! ! A23 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(4,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -179.9998 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 0.0002 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,15,16) -179.9999 estimate D2E/DX2 ! ! D5 D(5,4,7,8) 180.0 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 60.0 estimate D2E/DX2 ! ! D7 D(5,4,7,10) -60.0 estimate D2E/DX2 ! ! D8 D(6,4,7,8) -60.0 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 180.0 estimate D2E/DX2 ! ! D10 D(6,4,7,10) 60.0 estimate D2E/DX2 ! ! D11 D(15,4,7,8) 60.0 estimate D2E/DX2 ! ! D12 D(15,4,7,9) -60.0 estimate D2E/DX2 ! ! D13 D(15,4,7,10) 180.0 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 90.0 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -90.0 estimate D2E/DX2 ! ! D16 D(6,4,15,1) -30.0 estimate D2E/DX2 ! ! D17 D(6,4,15,16) 150.0 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -150.0 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 30.0 estimate D2E/DX2 ! ! D20 D(4,7,10,11) 30.0 estimate D2E/DX2 ! ! D21 D(4,7,10,12) -150.0 estimate D2E/DX2 ! ! D22 D(8,7,10,11) 150.0 estimate D2E/DX2 ! ! D23 D(8,7,10,12) -30.0 estimate D2E/DX2 ! ! D24 D(9,7,10,11) -90.0 estimate D2E/DX2 ! ! D25 D(9,7,10,12) 90.0 estimate D2E/DX2 ! ! D26 D(7,10,12,13) 0.0 estimate D2E/DX2 ! ! D27 D(7,10,12,14) 179.9998 estimate D2E/DX2 ! ! D28 D(11,10,12,13) -180.0 estimate D2E/DX2 ! ! D29 D(11,10,12,14) -0.0002 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 0.348646 0.605569 -0.213758 2 1 0 0.689051 -0.096566 0.518384 3 1 0 -0.220301 0.268080 -1.054770 4 6 0 0.148169 2.932845 -1.129602 5 1 0 -0.817501 3.299424 -0.850317 6 1 0 0.084862 2.451446 -2.083095 7 6 0 1.139196 4.108648 -1.212984 8 1 0 2.104866 3.742069 -1.492269 9 1 0 1.202503 4.590047 -0.259491 10 6 0 0.649264 5.119198 -2.266718 11 1 0 -0.398234 5.231418 -2.453951 12 6 0 1.544823 5.866350 -2.956867 13 1 0 2.592320 5.754129 -2.769634 14 1 0 1.204416 6.568482 -3.689009 15 6 0 0.638101 1.922295 -0.075868 16 1 0 1.207048 2.259784 0.765144 --------------------------------------------------------------------- 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 2.509019 3.490808 2.691159 0.000000 5 H 3.003658 3.959266 3.096368 1.070000 0.000000 6 H 2.640315 3.691219 2.432624 1.070000 1.747303 7 C 3.727598 4.569911 4.077159 1.540000 2.148263 8 H 3.815302 4.558769 4.203142 2.148263 3.024610 9 H 4.075197 4.778395 4.619116 2.148263 2.468846 10 C 4.967682 5.912915 5.075263 2.514809 2.732978 11 H 5.193724 6.197126 5.159853 2.708485 2.545589 12 C 6.052379 6.954572 6.170433 3.727598 4.075197 13 H 6.170433 6.975968 6.399088 4.077159 4.619116 14 H 6.954570 7.898773 6.975965 4.569910 4.778395 15 C 1.355200 2.105120 2.105120 1.540000 2.148263 16 H 2.105120 2.425200 3.052261 2.272510 2.790944 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.468846 1.070000 0.000000 9 H 3.024610 1.070000 1.747303 0.000000 10 C 2.732978 1.540000 2.148263 2.148263 0.000000 11 H 2.845902 2.272510 3.067328 2.790944 1.070000 12 C 3.815302 2.509019 2.640315 3.003658 1.355200 13 H 4.203142 2.691159 2.432624 3.096368 2.105120 14 H 4.558766 3.490808 3.691218 3.959268 2.105120 15 C 2.148263 2.514809 2.732978 2.732978 3.875582 16 H 3.067328 2.708485 2.845902 2.545589 4.204707 11 12 13 14 15 11 H 0.000000 12 C 2.105120 0.000000 13 H 3.052261 1.070000 0.000000 14 H 2.425200 1.070000 1.853294 0.000000 15 C 4.204707 4.967682 5.075263 5.912914 0.000000 16 H 4.665845 5.193724 5.159853 6.197126 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.023687 -0.123051 -0.382708 2 1 0 3.922866 0.456930 -0.382706 3 1 0 3.009084 -1.087425 -0.846032 4 6 0 0.609191 -0.470942 0.204111 5 1 0 0.582871 -1.088145 1.077763 6 1 0 0.582871 -1.088146 -0.669540 7 6 0 -0.609191 0.470942 0.204111 8 1 0 -0.582871 1.088145 -0.669541 9 1 0 -0.582871 1.088146 1.077762 10 6 0 -1.903335 -0.363798 0.204111 11 1 0 -1.917937 -1.328173 0.667435 12 6 0 -3.023687 0.123051 -0.382708 13 1 0 -3.009084 1.087425 -0.846032 14 1 0 -3.922864 -0.456933 -0.382710 15 6 0 1.903335 0.363799 0.204111 16 1 0 1.917938 1.328173 0.667434 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999500 1.3136140 1.2848888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0228524416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680423482 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213507 0.393695 0.400240 -0.085221 -0.001315 -0.000123 2 H 0.393695 0.465166 -0.018942 0.002660 -0.000060 0.000062 3 H 0.400240 -0.018942 0.462601 -0.001515 0.000265 0.001594 4 C -0.085221 0.002660 -0.001515 5.451894 0.385055 0.390348 5 H -0.001315 -0.000060 0.000265 0.385055 0.500974 -0.022764 6 H -0.000123 0.000062 0.001594 0.390348 -0.022764 0.482023 7 C 0.002988 -0.000073 0.000022 0.235495 -0.047788 -0.043420 8 H 0.000156 -0.000003 0.000007 -0.043420 0.003161 -0.001327 9 H 0.000064 0.000001 0.000001 -0.047788 -0.001736 0.003161 10 C -0.000070 0.000000 0.000000 -0.079922 -0.000954 0.000213 11 H -0.000001 0.000000 0.000000 -0.002079 0.001798 0.000480 12 C 0.000000 0.000000 0.000000 0.002988 0.000064 0.000156 13 H 0.000000 0.000000 0.000000 0.000022 0.000001 0.000007 14 H 0.000000 0.000000 0.000000 -0.000073 0.000001 -0.000003 15 C 0.540279 -0.051098 -0.054058 0.277474 -0.046700 -0.044267 16 H -0.038747 -0.001298 0.001977 -0.032732 0.001077 0.001708 7 8 9 10 11 12 1 C 0.002988 0.000156 0.000064 -0.000070 -0.000001 0.000000 2 H -0.000073 -0.000003 0.000001 0.000000 0.000000 0.000000 3 H 0.000022 0.000007 0.000001 0.000000 0.000000 0.000000 4 C 0.235495 -0.043420 -0.047788 -0.079922 -0.002079 0.002988 5 H -0.047788 0.003161 -0.001736 -0.000954 0.001798 0.000064 6 H -0.043420 -0.001327 0.003161 0.000213 0.000480 0.000156 7 C 5.451894 0.390349 0.385055 0.277474 -0.032732 -0.085221 8 H 0.390349 0.482023 -0.022764 -0.044267 0.001708 -0.000123 9 H 0.385055 -0.022764 0.500974 -0.046700 0.001077 -0.001315 10 C 0.277474 -0.044267 -0.046700 5.279350 0.398170 0.540279 11 H -0.032732 0.001708 0.001077 0.398170 0.446715 -0.038747 12 C -0.085221 -0.000123 -0.001315 0.540279 -0.038747 5.213507 13 H -0.001515 0.001594 0.000265 -0.054058 0.001977 0.400240 14 H 0.002660 0.000062 -0.000060 -0.051098 -0.001298 0.393695 15 C -0.079922 0.000213 -0.000954 0.004623 0.000011 -0.000070 16 H -0.002079 0.000480 0.001798 0.000011 0.000002 -0.000001 13 14 15 16 1 C 0.000000 0.000000 0.540279 -0.038747 2 H 0.000000 0.000000 -0.051098 -0.001298 3 H 0.000000 0.000000 -0.054058 0.001977 4 C 0.000022 -0.000073 0.277474 -0.032732 5 H 0.000001 0.000001 -0.046700 0.001077 6 H 0.000007 -0.000003 -0.044267 0.001708 7 C -0.001515 0.002660 -0.079922 -0.002079 8 H 0.001594 0.000062 0.000213 0.000480 9 H 0.000265 -0.000060 -0.000954 0.001798 10 C -0.054058 -0.051098 0.004623 0.000011 11 H 0.001977 -0.001298 0.000011 0.000002 12 C 0.400240 0.393695 -0.000070 -0.000001 13 H 0.462601 -0.018942 0.000000 0.000000 14 H -0.018942 0.465166 0.000000 0.000000 15 C 0.000000 0.000000 5.279350 0.398170 16 H 0.000000 0.000000 0.398170 0.446715 Mulliken charges: 1 1 C -0.425453 2 H 0.209889 3 H 0.207809 4 C -0.453186 5 H 0.228921 6 H 0.232151 7 C -0.453186 8 H 0.232151 9 H 0.228921 10 C -0.223050 11 H 0.222919 12 C -0.425453 13 H 0.207809 14 H 0.209889 15 C -0.223050 16 H 0.222919 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007755 4 C 0.007886 7 C 0.007886 10 C -0.000132 12 C -0.007755 15 C -0.000132 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5340 YY= -37.1809 ZZ= -40.8261 XY= 0.7803 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3537 YY= 1.9994 ZZ= -1.6458 XY= 0.7803 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 1.4851 XYY= 0.0000 XXY= 0.0000 XXZ= -6.7504 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5815 XYZ= 6.0354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.4796 YYYY= -105.2096 ZZZZ= -82.5186 XXXY= 23.1748 XXXZ= 0.0003 YYYX= 0.7668 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.3023 XXZZ= -218.3433 YYZZ= -28.2538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.3463 N-N= 2.110228524416D+02 E-N=-9.601092197798D+02 KE= 2.311245366811D+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 0.016212834 0.050504938 0.012249476 2 1 -0.001955824 -0.005371793 -0.001101896 3 1 -0.000364582 -0.005220157 -0.000332581 4 6 0.025772174 -0.004840044 0.026417288 5 1 -0.010289000 0.004091986 0.002057618 6 1 -0.002682620 -0.004520180 -0.007515584 7 6 -0.028849852 0.007732349 -0.022212574 8 1 0.008994196 -0.001411013 -0.001107104 9 1 0.001250259 0.004401988 0.010290845 10 6 0.054803852 0.021822243 -0.015451219 11 1 -0.003689718 -0.001727314 0.002976534 12 6 -0.041807159 -0.026453475 0.022716317 13 1 0.003029108 0.002716242 -0.003307580 14 1 0.004408180 0.003067445 -0.002248244 15 6 -0.025250142 -0.049594722 -0.024924008 16 1 0.000418292 0.004801507 0.001492711 ------------------------------------------------------------------- Cartesian Forces: Max 0.054803852 RMS 0.018669685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042847560 RMS 0.009129283 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52241019D-02 EMin= 2.36824039D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859779 RMS(Int)= 0.00198803 Iteration 2 RMS(Cart)= 0.00257175 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R2 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R3 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R4 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R5 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R6 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R7 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R8 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R9 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R10 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R11 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R12 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R13 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 A1 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A2 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A3 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A4 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A5 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A6 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A7 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A8 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A9 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A10 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A11 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A12 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A13 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A14 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A15 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A16 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A17 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A18 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A19 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A20 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A21 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A22 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A23 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A24 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 D1 -3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D2 0.00000 0.00027 0.00000 0.00582 0.00580 0.00580 D3 0.00000 0.00054 0.00000 0.01345 0.01347 0.01348 D4 -3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 D5 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D6 1.04720 0.00262 0.00000 0.03112 0.03114 1.07833 D7 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D8 -1.04720 -0.00226 0.00000 -0.02998 -0.03004 -1.07724 D9 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D10 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D11 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D12 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D13 -3.14159 -0.00047 0.00000 -0.00706 -0.00700 3.13459 D14 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D15 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D16 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D17 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D18 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D19 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D20 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D21 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D22 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D23 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D24 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D25 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D26 0.00000 0.00054 0.00000 0.01345 0.01347 0.01347 D27 3.14159 0.00038 0.00000 0.00980 0.00983 -3.13177 D28 -3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 D29 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.176155 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362009 0.598711 -0.205953 2 1 0 0.683222 -0.094401 0.547443 3 1 0 -0.152148 0.204440 -1.061080 4 6 0 0.151102 2.923161 -1.119407 5 1 0 -0.830573 3.297051 -0.846539 6 1 0 0.077562 2.440638 -2.085217 7 6 0 1.135252 4.119282 -1.221798 8 1 0 2.115236 3.749991 -1.494342 9 1 0 1.207039 4.600442 -0.251608 10 6 0 0.699436 5.150001 -2.256780 11 1 0 -0.357725 5.283148 -2.391323 12 6 0 1.536338 5.868622 -2.971337 13 1 0 2.597019 5.749309 -2.862852 14 1 0 1.184874 6.590162 -3.683406 15 6 0 0.592007 1.887659 -0.091379 16 1 0 1.116578 2.255004 0.770771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072934 0.000000 3 H 1.072870 1.836980 0.000000 4 C 2.506381 3.488154 2.736203 0.000000 5 H 3.018881 3.966952 3.173411 1.085328 0.000000 6 H 2.646741 3.704611 2.470264 1.082139 1.758544 7 C 3.744899 4.592349 4.124224 1.552335 2.163643 8 H 3.829401 4.582455 4.230801 2.163804 3.050015 9 H 4.090233 4.791077 4.671988 2.163643 2.490910 10 C 5.003397 5.947073 5.158824 2.559903 2.786239 11 H 5.218985 6.215943 5.254054 2.728775 2.560180 12 C 6.066165 6.976193 6.211524 3.744899 4.090233 13 H 6.211524 7.031477 6.445919 4.124224 4.671988 14 H 6.976193 7.926860 7.031477 4.592349 4.791077 15 C 1.314311 2.084460 2.080220 1.524304 2.140184 16 H 2.065592 2.399454 3.028227 2.225163 2.737326 6 7 8 9 10 6 H 0.000000 7 C 2.163804 0.000000 8 H 2.493121 1.082139 0.000000 9 H 3.050015 1.085328 1.758544 0.000000 10 C 2.785105 1.524304 2.132095 2.140185 0.000000 11 H 2.891892 2.225163 3.044779 2.737326 1.073974 12 C 3.829401 2.506381 2.646741 3.018881 1.314311 13 H 4.230801 2.736203 2.470265 3.173410 2.080220 14 H 4.582455 3.488154 3.704611 3.966953 2.084460 15 C 2.132095 2.559903 2.785105 2.786239 3.917062 16 H 3.044779 2.728775 2.891892 2.560180 4.209641 11 12 13 14 15 11 H 0.000000 12 C 2.065592 0.000000 13 H 3.028227 1.072870 0.000000 14 H 2.399454 1.072934 1.836980 0.000000 15 C 4.209641 5.003398 5.158825 5.947073 0.000000 16 H 4.619747 5.218985 5.254054 6.215943 1.073974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.031428 -0.100163 -0.385759 2 1 0 3.934433 0.478552 -0.356471 3 1 0 3.052853 -1.033227 -0.914893 4 6 0 0.623218 -0.462639 0.206762 5 1 0 0.591910 -1.095810 1.087700 6 1 0 0.595454 -1.095147 -0.670841 7 6 0 -0.623218 0.462639 0.206762 8 1 0 -0.595454 1.095147 -0.670841 9 1 0 -0.591910 1.095811 1.087699 10 6 0 -1.932579 -0.317780 0.201834 11 1 0 -1.936043 -1.259862 0.717479 12 6 0 -3.031428 0.100163 -0.385759 13 1 0 -3.052853 1.033227 -0.914893 14 1 0 -3.934433 -0.478553 -0.356471 15 6 0 1.932579 0.317780 0.201834 16 1 0 1.936043 1.259862 0.717479 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799324 1.2947869 1.2732418 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3483121917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000223 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688587660 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001473301 0.000877153 0.000158642 2 1 -0.001136345 -0.001601974 -0.000956818 3 1 -0.000208134 -0.003264891 -0.000007045 4 6 0.005898948 -0.000916472 0.003880058 5 1 -0.000876123 0.000913350 -0.000484917 6 1 -0.002551538 0.000774668 -0.001742524 7 6 -0.005120521 0.000184910 -0.004943560 8 1 0.002072052 -0.000324072 0.002397601 9 1 0.000304335 -0.000376004 0.001266039 10 6 0.000963478 -0.005165650 0.003914935 11 1 -0.002291844 0.000008119 0.001929900 12 6 -0.001242714 -0.001093754 -0.000473557 13 1 0.001738798 0.001826432 -0.002084141 14 1 0.002030462 0.000761711 -0.000264724 15 6 -0.000713057 0.004930369 -0.004256992 16 1 -0.000341098 0.002466105 0.001667104 ------------------------------------------------------------------- Cartesian Forces: Max 0.005898948 RMS 0.002354371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004871729 RMS 0.001852889 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.19D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2455D-01 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.60771 RFO step: Lambda=-2.57020122D-03 EMin= 2.34630956D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253952 RMS(Int)= 0.00755741 Iteration 2 RMS(Cart)= 0.00997614 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R2 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R3 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R4 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R5 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R6 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R7 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R8 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R9 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R10 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R11 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R12 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R13 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R14 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R15 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 A1 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A2 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A3 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A4 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A5 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A6 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A7 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A8 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A9 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A10 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A11 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A12 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A13 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A14 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A15 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A16 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A17 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A18 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A19 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A20 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A21 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A22 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A23 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A24 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 D1 -3.13177 0.00043 0.00055 0.01882 0.01943 -3.11234 D2 0.00580 0.00019 0.00032 0.00302 0.00328 0.00907 D3 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D4 -3.13214 0.00005 0.00053 -0.00231 -0.00184 -3.13398 D5 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D6 1.07833 0.00046 0.00174 0.01672 0.01847 1.09680 D7 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D8 -1.07724 -0.00127 -0.00168 -0.01608 -0.01775 -1.09499 D9 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D10 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D11 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D12 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D13 3.13459 0.00093 -0.00039 0.02756 0.02715 -3.12144 D14 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D15 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D16 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D17 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D18 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857 D19 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244 D20 0.57104 0.00076 0.00265 0.15880 0.16140 0.73244 D21 -2.57448 0.00054 0.00243 0.14344 0.14591 -2.42857 D22 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D23 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D24 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D25 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D26 0.01347 0.00028 0.00075 0.01350 0.01431 0.02778 D27 -3.13177 0.00043 0.00055 0.01881 0.01942 -3.11235 D28 -3.13214 0.00005 0.00053 -0.00230 -0.00184 -3.13398 D29 0.00580 0.00019 0.00032 0.00301 0.00328 0.00907 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.441037 0.001800 NO RMS Displacement 0.122973 0.001200 NO Predicted change in Energy=-1.761880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439085 0.612245 -0.257409 2 1 0 0.715777 -0.079097 0.515417 3 1 0 0.081238 0.182435 -1.175490 4 6 0 0.127511 2.947950 -1.116058 5 1 0 -0.853399 3.342565 -0.859377 6 1 0 0.049211 2.483568 -2.093700 7 6 0 1.131393 4.120288 -1.187646 8 1 0 2.113127 3.735685 -1.444245 9 1 0 1.204231 4.579018 -0.203749 10 6 0 0.712442 5.168998 -2.195650 11 1 0 -0.336305 5.415113 -2.201467 12 6 0 1.531087 5.787592 -3.018006 13 1 0 2.582525 5.565613 -3.047485 14 1 0 1.185351 6.543817 -3.696507 15 6 0 0.531871 1.912953 -0.088120 16 1 0 0.902084 2.304476 0.844686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073207 0.000000 3 H 1.075018 1.824885 0.000000 4 C 2.507962 3.488665 2.766541 0.000000 5 H 3.080183 4.007511 3.310573 1.088022 0.000000 6 H 2.650626 3.717399 2.477771 1.085157 1.753891 7 C 3.694726 4.550604 4.075495 1.545082 2.156852 8 H 3.737228 4.510591 4.101998 2.161227 3.049081 9 H 4.040249 4.738547 4.640618 2.156853 2.488474 10 C 4.959385 5.906979 5.128836 2.537856 2.751970 11 H 5.239096 6.218897 5.348634 2.734982 2.522706 12 C 5.966371 6.896945 6.075748 3.694726 4.040249 13 H 6.075748 6.931217 6.224099 4.075495 4.640618 14 H 6.896945 7.862811 6.931217 4.550604 4.738546 15 C 1.314956 2.089579 2.092878 1.513732 2.134854 16 H 2.071866 2.413411 3.042690 2.204210 2.657665 6 7 8 9 10 6 H 0.000000 7 C 2.161227 0.000000 8 H 2.499868 1.085157 0.000000 9 H 3.049081 1.088022 1.753891 0.000000 10 C 2.767996 1.513732 2.140307 2.134854 0.000000 11 H 2.958748 2.204210 3.064895 2.657665 1.077254 12 C 3.737228 2.507962 2.650626 3.080183 1.314955 13 H 4.101998 2.766541 2.477771 3.310574 2.092878 14 H 4.510590 3.488665 3.717399 4.007511 2.089579 15 C 2.140307 2.537856 2.767996 2.751971 3.882798 16 H 3.064895 2.734983 2.958748 2.522707 4.181518 11 12 13 14 15 11 H 0.000000 12 C 2.071866 0.000000 13 H 3.042690 1.075018 0.000000 14 H 2.413411 1.073207 1.824885 0.000000 15 C 4.181518 4.959385 5.128836 5.906979 0.000000 16 H 4.526446 5.239096 5.348635 6.218897 1.077254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.982212 -0.076211 -0.455878 2 1 0 3.903110 0.470827 -0.389032 3 1 0 2.974296 -0.915652 -1.127399 4 6 0 0.604803 -0.480659 0.232759 5 1 0 0.544482 -1.118777 1.111939 6 1 0 0.553229 -1.120836 -0.641929 7 6 0 -0.604803 0.480660 0.232758 8 1 0 -0.553229 1.120835 -0.641931 9 1 0 -0.544482 1.118780 1.111937 10 6 0 -1.923601 -0.262277 0.246886 11 1 0 -1.969623 -1.114792 0.903830 12 6 0 -2.982212 0.076209 -0.455878 13 1 0 -2.974296 0.915648 -1.127402 14 1 0 -3.903110 -0.470829 -0.389031 15 6 0 1.923601 0.262278 0.246885 16 1 0 1.969623 1.114794 0.903828 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937510 1.3154422 1.3105110 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0453773715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000001 0.000000 0.002298 Ang= 0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690652115 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000859754 -0.001479425 -0.000625744 2 1 0.000389695 -0.000164556 -0.000099738 3 1 -0.000016845 0.000146930 0.000299997 4 6 0.000525029 -0.001965917 -0.000737854 5 1 0.000425017 0.000179131 0.000225496 6 1 -0.000927882 0.000278323 0.000592175 7 6 0.001278141 0.000271446 -0.001725557 8 1 -0.000138095 0.000723410 0.000864127 9 1 -0.000452420 -0.000153384 -0.000188042 10 6 -0.000528188 -0.000875616 0.002618317 11 1 0.000274478 0.000734125 0.000624768 12 6 0.000796388 -0.000076984 -0.001636915 13 1 -0.000284397 0.000136200 0.000111596 14 1 -0.000026657 -0.000176567 -0.000396196 15 6 -0.001222727 0.002520943 -0.000226343 16 1 -0.000951290 -0.000098060 0.000299912 ------------------------------------------------------------------- Cartesian Forces: Max 0.002618317 RMS 0.000884208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448636 RMS 0.000506106 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318 Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006 Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244 Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969 Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824 Eigenvalues --- 0.53930 0.59953 RFO step: Lambda=-1.35698298D-03 EMin= 1.28323386D-03 Quartic linear search produced a step of 0.82904. Iteration 1 RMS(Cart)= 0.15709824 RMS(Int)= 0.03593925 Iteration 2 RMS(Cart)= 0.06572712 RMS(Int)= 0.00202379 Iteration 3 RMS(Cart)= 0.00318544 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R2 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R3 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R4 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R5 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R6 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R7 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R8 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R9 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R10 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R11 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R12 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R13 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R14 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R15 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 A1 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A2 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A3 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A4 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A5 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A6 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A7 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A8 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A9 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A10 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A11 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A12 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A13 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A14 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A15 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A16 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A17 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A18 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A19 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A20 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A21 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A22 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A23 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A24 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 D1 -3.11234 -0.00051 0.01610 -0.04587 -0.02976 3.14108 D2 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D3 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D4 -3.13398 0.00005 -0.00153 0.01304 0.01150 -3.12248 D5 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D6 1.09680 -0.00003 0.01531 0.00368 0.01900 1.11581 D7 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D8 -1.09499 -0.00011 -0.01471 0.01403 -0.00068 -1.09567 D9 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D10 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D11 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D12 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D13 -3.12144 0.00026 0.02251 0.00570 0.02820 -3.09325 D14 1.74984 0.00080 0.12740 0.16293 0.29035 2.04018 D15 -1.37233 0.00050 0.14026 0.12131 0.26156 -1.11077 D16 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986 D17 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D18 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14131 D19 0.73244 0.00058 0.13381 0.12467 0.25847 0.99092 D20 0.73244 0.00058 0.13381 0.12467 0.25848 0.99092 D21 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14131 D22 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D23 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986 D24 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077 D25 1.74984 0.00080 0.12741 0.16293 0.29034 2.04018 D26 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D27 -3.11235 -0.00051 0.01610 -0.04587 -0.02976 3.14108 D28 -3.13398 0.00005 -0.00152 0.01303 0.01150 -3.12248 D29 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.791799 0.001800 NO RMS Displacement 0.217014 0.001200 NO Predicted change in Energy=-1.876775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579720 0.658295 -0.342472 2 1 0 0.817244 -0.051332 0.427471 3 1 0 0.500240 0.256671 -1.336804 4 6 0 0.075073 2.994935 -1.103306 5 1 0 -0.899996 3.419848 -0.869846 6 1 0 0.003348 2.558705 -2.094646 7 6 0 1.123016 4.130453 -1.117315 8 1 0 2.097553 3.718282 -1.359366 9 1 0 1.194862 4.554326 -0.116824 10 6 0 0.754880 5.220463 -2.088675 11 1 0 -0.212274 5.668633 -1.924544 12 6 0 1.504372 5.634488 -3.088576 13 1 0 2.467361 5.205851 -3.301264 14 1 0 1.188179 6.418045 -3.751042 15 6 0 0.408316 1.937714 -0.084278 16 1 0 0.515335 2.297842 0.926681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073686 0.000000 3 H 1.075320 1.818797 0.000000 4 C 2.508669 3.489103 2.780895 0.000000 5 H 3.177083 4.084242 3.490615 1.088951 0.000000 6 H 2.648372 3.719650 2.473982 1.085447 1.748637 7 C 3.598809 4.468466 3.929657 1.545245 2.158420 8 H 3.563903 4.363710 3.812435 2.163151 3.051883 9 H 3.950744 4.653058 4.521138 2.158420 2.498502 10 C 4.888075 5.841807 5.026866 2.527066 2.732467 11 H 5.313539 6.269760 5.490214 2.811701 2.577283 12 C 5.758347 6.720363 5.744379 3.598810 3.950744 13 H 5.744380 6.653144 5.676535 3.929658 4.521138 14 H 6.720364 7.710409 6.653145 4.468466 4.653058 15 C 1.316418 2.094138 2.098375 1.505718 2.127326 16 H 2.074370 2.420534 3.047945 2.191032 2.547463 6 7 8 9 10 6 H 0.000000 7 C 2.163151 0.000000 8 H 2.504186 1.085447 0.000000 9 H 3.051883 1.088951 1.748637 0.000000 10 C 2.765826 1.505718 2.142711 2.127326 0.000000 11 H 3.122032 2.191032 3.075484 2.547462 1.078510 12 C 3.563904 2.508669 2.648372 3.177082 1.316418 13 H 3.812436 2.780895 2.473982 3.490615 2.098375 14 H 4.363711 3.489103 3.719650 4.084242 2.094138 15 C 2.142711 2.527066 2.765826 2.732467 3.861885 16 H 3.075484 2.811701 3.122031 2.577282 4.206123 11 12 13 14 15 11 H 0.000000 12 C 2.074370 0.000000 13 H 3.047945 1.075320 0.000000 14 H 2.420534 1.073686 1.818797 0.000000 15 C 4.206123 4.888075 5.026866 5.841807 0.000000 16 H 4.474498 5.313538 5.490213 6.269760 1.078510 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.879056 -0.572069 0.025945 2 1 0 3.825883 -0.495903 -0.474575 3 1 0 2.758927 -1.427466 0.666398 4 6 0 0.573476 0.285743 0.517756 5 1 0 0.468412 1.160227 1.158109 6 1 0 0.483463 -0.588343 1.154990 7 6 0 -0.573476 0.285742 -0.517756 8 1 0 -0.483463 -0.588344 -1.154989 9 1 0 -0.468412 1.160225 -1.158111 10 6 0 -1.925567 0.319525 0.143979 11 1 0 -2.085300 1.152295 0.810435 12 6 0 -2.879056 -0.572069 -0.025945 13 1 0 -2.758927 -1.427466 -0.666396 14 1 0 -3.825883 -0.495901 0.474574 15 6 0 1.925567 0.319525 -0.143979 16 1 0 2.085300 1.152293 -0.810437 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129447 1.3832624 1.3538270 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9139746008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707098 0.707098 0.003476 0.003476 Ang= 90.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722489. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692267179 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001311016 -0.000754818 -0.000770441 2 1 -0.000019317 0.000844781 0.000631492 3 1 -0.000952005 0.001350915 0.000064356 4 6 -0.004016025 -0.001160783 -0.003020788 5 1 0.000992441 0.000345799 0.000149412 6 1 0.000799130 -0.000034856 0.000978453 7 6 0.004656994 0.000558372 0.002145055 8 1 -0.001068418 0.000287909 -0.000610567 9 1 -0.000745287 -0.000578049 -0.000487077 10 6 -0.001606284 0.001408954 -0.001349342 11 1 0.001207248 0.000716238 -0.000223159 12 6 0.000328132 -0.000785401 -0.001468752 13 1 -0.000279877 -0.000193346 0.001618525 14 1 -0.000874648 -0.000004769 0.000589731 15 6 0.001026663 -0.000864116 0.002141359 16 1 -0.000759763 -0.001136830 -0.000388257 ------------------------------------------------------------------- Cartesian Forces: Max 0.004656994 RMS 0.001361087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131311 RMS 0.000775746 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00 Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00238 0.01265 0.01350 Eigenvalues --- 0.02681 0.02682 0.02718 0.02773 0.04007 Eigenvalues --- 0.04075 0.05333 0.05420 0.09075 0.09264 Eigenvalues --- 0.12693 0.12705 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16792 0.21424 0.21940 Eigenvalues --- 0.22000 0.23514 0.27629 0.28519 0.30659 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.37767 Eigenvalues --- 0.53930 0.60697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04501829D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28166 -0.28166 Iteration 1 RMS(Cart)= 0.10733564 RMS(Int)= 0.00574828 Iteration 2 RMS(Cart)= 0.00786827 RMS(Int)= 0.00004384 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R2 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R3 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R4 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R5 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R6 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R7 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R8 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R9 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R10 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R11 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R12 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R13 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R14 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R15 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 A1 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A2 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A3 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A4 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A5 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A6 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A7 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A8 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A9 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A10 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A11 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A12 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A13 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A14 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A15 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91126 A16 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A17 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A18 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A19 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A20 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A21 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A22 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A23 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A24 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 D1 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D2 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D3 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D4 -3.12248 -0.00066 0.00324 -0.03698 -0.03372 3.12699 D5 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10291 D6 1.11581 -0.00003 0.00535 0.01844 0.02380 1.13961 D7 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D8 -1.09567 0.00060 -0.00019 0.03363 0.03341 -1.06225 D9 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10291 D10 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D11 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D12 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D13 -3.09325 -0.00043 0.00794 0.00732 0.01528 -3.07797 D14 2.04018 0.00046 0.08178 0.05811 0.13988 2.18006 D15 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024 D16 -0.00986 -0.00018 0.08325 0.04489 0.12813 0.11827 D17 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204 D18 -2.14131 0.00030 0.08091 0.05859 0.13948 -2.00184 D19 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104 D20 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104 D21 -2.14131 0.00030 0.08091 0.05859 0.13948 -2.00184 D22 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204 D23 -0.00986 -0.00018 0.08325 0.04489 0.12813 0.11827 D24 -1.11077 0.00054 0.07367 0.07683 0.15052 -0.96025 D25 2.04018 0.00046 0.08178 0.05811 0.13988 2.18006 D26 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D27 3.14108 0.00002 -0.00838 0.01437 0.00597 -3.13614 D28 -3.12248 -0.00066 0.00324 -0.03698 -0.03371 3.12699 D29 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.389821 0.001800 NO RMS Displacement 0.106913 0.001200 NO Predicted change in Energy=-3.230845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655715 0.694986 -0.369707 2 1 0 0.856850 -0.027838 0.398102 3 1 0 0.698477 0.334278 -1.381294 4 6 0 0.053252 3.013120 -1.106145 5 1 0 -0.916977 3.456369 -0.891856 6 1 0 0.002257 2.585025 -2.100919 7 6 0 1.126152 4.129828 -1.088947 8 1 0 2.089441 3.700612 -1.340519 9 1 0 1.200519 4.528448 -0.079341 10 6 0 0.778995 5.242179 -2.044954 11 1 0 -0.108895 5.801211 -1.798856 12 6 0 1.470368 5.558337 -3.118707 13 1 0 2.368384 5.034966 -3.392380 14 1 0 1.179321 6.365651 -3.763685 15 6 0 0.354320 1.944080 -0.087174 16 1 0 0.309050 2.261965 0.941577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073527 0.000000 3 H 1.074824 1.822762 0.000000 4 C 2.505803 3.486539 2.769155 0.000000 5 H 3.220440 4.117056 3.549182 1.087995 0.000000 6 H 2.645061 3.715170 2.463421 1.084177 1.751018 7 C 3.540728 4.423803 3.830741 1.548692 2.160270 8 H 3.468693 4.294581 3.642616 2.161861 3.049508 9 H 3.882854 4.594105 4.420203 2.160270 2.508649 10 C 4.847537 5.809274 4.953224 2.525227 2.719388 11 H 5.357296 6.303737 5.541982 2.877427 2.640819 12 C 5.645604 6.629458 5.559246 3.540728 3.882853 13 H 5.559246 6.502652 5.378618 3.830740 4.420202 14 H 6.629457 7.635520 6.502651 4.423801 4.594104 15 C 1.315636 2.092006 2.093956 1.507246 2.133243 16 H 2.072454 2.416330 3.043577 2.196094 2.508230 6 7 8 9 10 6 H 0.000000 7 C 2.161861 0.000000 8 H 2.485775 1.084177 0.000000 9 H 3.049508 1.087995 1.751018 0.000000 10 C 2.768921 1.507246 2.142411 2.133243 0.000000 11 H 3.232251 2.196094 3.074942 2.508230 1.077696 12 C 3.468693 2.505803 2.645061 3.220440 1.315636 13 H 3.642615 2.769155 2.463422 3.549183 2.093956 14 H 4.294579 3.486539 3.715170 4.117057 2.092006 15 C 2.142411 2.525227 2.768921 2.719388 3.858848 16 H 3.074942 2.877428 3.232252 2.640821 4.245219 11 12 13 14 15 11 H 0.000000 12 C 2.072454 0.000000 13 H 3.043577 1.074824 0.000000 14 H 2.416330 1.073527 1.822762 0.000000 15 C 4.245219 4.847536 4.953223 5.809273 0.000000 16 H 4.495654 5.357297 5.541983 6.303737 1.077696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822791 -0.614108 -0.007904 2 1 0 3.789022 -0.527058 -0.467557 3 1 0 2.636289 -1.524953 0.531380 4 6 0 0.555722 0.302450 0.539244 5 1 0 0.420034 1.169806 1.181906 6 1 0 0.449211 -0.580817 1.158869 7 6 0 -0.555723 0.302451 -0.539244 8 1 0 -0.449211 -0.580816 -1.158870 9 1 0 -0.420035 1.169808 -1.181905 10 6 0 -1.927620 0.347072 0.083408 11 1 0 -2.159730 1.250538 0.623133 12 6 0 -2.822791 -0.614108 0.007903 13 1 0 -2.636289 -1.524953 -0.531381 14 1 0 -3.789021 -0.527060 0.467559 15 6 0 1.927620 0.347072 -0.083408 16 1 0 2.159730 1.250540 -0.623130 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002248 1.4220080 1.3773743 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 213.3721833120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000001 0.002533 0.000000 Ang= -0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692525854 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000680091 -0.001241462 -0.000404075 2 1 0.000614486 0.000425329 0.000157682 3 1 0.000265020 0.000581062 -0.000065196 4 6 -0.001602201 -0.000558630 -0.001079005 5 1 0.000631985 -0.000285536 0.000078888 6 1 0.000448991 -0.000025152 0.000315591 7 6 0.001813954 0.000359824 0.000789874 8 1 -0.000426870 0.000004369 -0.000345813 9 1 -0.000209233 -0.000111768 -0.000656395 10 6 -0.000227756 0.001922055 0.001044788 11 1 -0.000051653 -0.000545011 -0.000676415 12 6 0.001233940 0.000720714 -0.000352899 13 1 -0.000367341 -0.000484760 0.000205148 14 1 -0.000614751 -0.000424934 -0.000157156 15 6 -0.001618830 -0.000187101 0.001477563 16 1 0.000790350 -0.000148998 -0.000332579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922055 RMS 0.000752505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833930 RMS 0.000448551 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4984D+00 Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00238 0.01261 0.01509 Eigenvalues --- 0.02673 0.02681 0.02682 0.03334 0.04068 Eigenvalues --- 0.04070 0.05324 0.05359 0.08987 0.09165 Eigenvalues --- 0.12639 0.12639 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16084 0.20735 0.21946 Eigenvalues --- 0.22000 0.23423 0.27438 0.28519 0.30016 Eigenvalues --- 0.36862 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37255 0.37593 Eigenvalues --- 0.53930 0.60547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23000407D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81106 0.22205 -0.03311 Iteration 1 RMS(Cart)= 0.01280168 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R2 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R3 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R4 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R5 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R6 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R7 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R8 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R9 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R10 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R11 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R12 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R13 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R14 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R15 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 A1 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A2 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A3 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A4 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A5 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A6 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A7 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A8 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A9 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A10 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A11 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A12 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A13 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A14 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A15 1.91126 -0.00013 -0.00143 0.00303 0.00160 1.91287 A16 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A17 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A18 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A19 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A20 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A21 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A22 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A23 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A24 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 D1 -3.13614 -0.00088 -0.00211 -0.02737 -0.02947 3.11758 D2 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D3 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D4 3.12699 0.00063 0.00675 0.01434 0.02108 -3.13512 D5 -3.10291 0.00004 -0.00510 0.00714 0.00204 -3.10088 D6 1.13961 -0.00010 -0.00387 0.00278 -0.00109 1.13852 D7 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D8 -1.06225 0.00019 -0.00634 0.01150 0.00517 -1.05709 D9 -3.10291 0.00004 -0.00510 0.00714 0.00204 -3.10088 D10 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D11 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D12 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D13 -3.07797 -0.00012 -0.00195 -0.00168 -0.00363 -3.08160 D14 2.18006 0.00023 -0.01681 0.02732 0.01051 2.19057 D15 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D16 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D17 -3.02204 -0.00042 -0.01738 -0.00460 -0.02200 -3.04404 D18 -2.00184 0.00026 -0.01684 0.02758 0.01076 -1.99108 D19 1.14104 -0.00029 -0.01980 0.00250 -0.01731 1.12373 D20 1.14104 -0.00029 -0.01980 0.00250 -0.01731 1.12373 D21 -2.00184 0.00026 -0.01684 0.02758 0.01075 -1.99108 D22 -3.02204 -0.00042 -0.01738 -0.00460 -0.02199 -3.04403 D23 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D24 -0.96025 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D25 2.18006 0.00023 -0.01682 0.02732 0.01051 2.19057 D26 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D27 -3.13614 -0.00088 -0.00211 -0.02736 -0.02946 3.11759 D28 3.12699 0.00063 0.00675 0.01434 0.02107 -3.13512 D29 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.044356 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654009 0.698389 -0.378398 2 1 0 0.879049 -0.023367 0.383526 3 1 0 0.697521 0.348676 -1.393675 4 6 0 0.046319 3.017933 -1.102798 5 1 0 -0.921923 3.463404 -0.889234 6 1 0 -0.000291 2.592209 -2.098263 7 6 0 1.124534 4.133049 -1.080615 8 1 0 2.085092 3.699906 -1.333755 9 1 0 1.197389 4.529002 -0.070932 10 6 0 0.782602 5.248172 -2.038215 11 1 0 -0.112764 5.800633 -1.807158 12 6 0 1.475791 5.551441 -3.115096 13 1 0 2.370636 5.019350 -3.381769 14 1 0 1.177346 6.342179 -3.776734 15 6 0 0.344721 1.943716 -0.085728 16 1 0 0.317197 2.258526 0.944037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073360 0.000000 3 H 1.074700 1.824778 0.000000 4 C 2.504861 3.485987 2.762898 0.000000 5 H 3.223325 4.125650 3.546631 1.086989 0.000000 6 H 2.640569 3.711301 2.452922 1.083681 1.752181 7 C 3.537145 4.413589 3.821234 1.551298 2.161721 8 H 3.459742 4.273916 3.627628 2.162181 3.048881 9 H 3.881159 4.586058 4.413008 2.161721 2.509303 10 C 4.844797 5.802005 4.942442 2.528060 2.722308 11 H 5.353708 6.300934 5.527329 2.874865 2.638175 12 C 5.631780 6.608701 5.535138 3.537145 3.881159 13 H 5.535138 6.467710 5.344813 3.821234 4.413008 14 H 6.608702 7.610317 6.467710 4.413589 4.586059 15 C 1.316114 2.091679 2.092689 1.509111 2.135288 16 H 2.072753 2.415964 3.042544 2.199911 2.519530 6 7 8 9 10 6 H 0.000000 7 C 2.162181 0.000000 8 H 2.481993 1.083681 0.000000 9 H 3.048881 1.086989 1.752181 0.000000 10 C 2.769597 1.509111 2.142399 2.135289 0.000000 11 H 3.223565 2.199911 3.076968 2.519530 1.077163 12 C 3.459742 2.504861 2.640569 3.223325 1.316114 13 H 3.627629 2.762898 2.452922 3.546631 2.092689 14 H 4.273917 3.485987 3.711301 4.125650 2.091679 15 C 2.142399 2.528060 2.769597 2.722308 3.863078 16 H 3.076968 2.874865 3.223565 2.638174 4.248343 11 12 13 14 15 11 H 0.000000 12 C 2.072753 0.000000 13 H 3.042544 1.074700 0.000000 14 H 2.415964 1.073360 1.824778 0.000000 15 C 4.248343 4.844797 4.942442 5.802005 0.000000 16 H 4.505604 5.353708 5.527328 6.300933 1.077163 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.815884 -0.619986 -0.006152 2 1 0 3.774207 -0.548915 -0.484344 3 1 0 2.618706 -1.528485 0.533042 4 6 0 0.554924 0.308450 0.541932 5 1 0 0.417514 1.175347 1.183145 6 1 0 0.446193 -0.576419 1.158009 7 6 0 -0.554924 0.308450 -0.541932 8 1 0 -0.446193 -0.576419 -1.158008 9 1 0 -0.417514 1.175347 -1.183145 10 6 0 -1.929942 0.350595 0.078521 11 1 0 -2.161870 1.244121 0.633589 12 6 0 -2.815884 -0.619986 0.006152 13 1 0 -2.618706 -1.528486 -0.533042 14 1 0 -3.774208 -0.548915 0.484343 15 6 0 1.929942 0.350595 -0.078521 16 1 0 2.161870 1.244120 -0.633590 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517437 1.4261407 1.3802678 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3581625482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692591465 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271740 0.000026009 -0.000082047 2 1 -0.000234954 -0.000085996 0.000026989 3 1 -0.000175188 0.000036483 0.000065443 4 6 -0.000952195 -0.000353070 -0.000014486 5 1 0.000044910 -0.000034028 -0.000049807 6 1 0.000040514 -0.000074216 0.000074834 7 6 0.000631800 0.000654072 0.000452132 8 1 -0.000036234 0.000070193 -0.000080680 9 1 0.000032394 -0.000038604 -0.000055822 10 6 -0.000395951 -0.000554379 -0.000363388 11 1 0.000202233 0.000067244 0.000133537 12 6 -0.000080007 -0.000206118 -0.000179809 13 1 0.000015747 0.000113311 0.000152336 14 1 0.000133043 0.000181712 0.000112180 15 6 0.000727582 0.000242893 -0.000089502 16 1 -0.000225433 -0.000045505 -0.000101911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952195 RMS 0.000280644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558673 RMS 0.000130257 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.5200D+00 2.2773D-01 Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01677 Eigenvalues --- 0.02676 0.02681 0.02681 0.03854 0.04084 Eigenvalues --- 0.04224 0.05199 0.05367 0.08968 0.09141 Eigenvalues --- 0.12530 0.12626 0.14603 0.15996 0.16000 Eigenvalues --- 0.16000 0.16017 0.16035 0.20308 0.21954 Eigenvalues --- 0.22001 0.23439 0.27717 0.28519 0.28936 Eigenvalues --- 0.36564 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.37556 Eigenvalues --- 0.53930 0.60468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.20985357D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80234 0.21943 -0.10376 0.08198 Iteration 1 RMS(Cart)= 0.01599671 RMS(Int)= 0.00012559 Iteration 2 RMS(Cart)= 0.00022321 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R2 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R3 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R4 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R5 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R6 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R7 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R8 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R9 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R10 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R11 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R12 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R13 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R14 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R15 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 A1 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A2 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A3 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A4 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A5 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A6 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A7 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A8 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A9 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A10 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A11 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A12 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A13 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A14 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A15 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A16 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A17 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A18 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A19 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A20 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A21 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A22 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A23 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A24 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 D1 3.11758 0.00033 0.00839 0.00071 0.00911 3.12669 D2 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D3 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D4 -3.13512 -0.00025 -0.00584 0.00013 -0.00572 -3.14083 D5 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D6 1.13852 -0.00003 -0.00082 -0.00650 -0.00733 1.13119 D7 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D8 -1.05709 0.00010 -0.00024 -0.00509 -0.00533 -1.06241 D9 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D10 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D11 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D12 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D13 -3.08160 -0.00012 -0.00126 -0.00734 -0.00860 -3.09020 D14 2.19057 -0.00013 -0.02284 -0.00050 -0.02334 2.16723 D15 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D16 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D17 -3.04404 0.00007 -0.01450 0.00074 -0.01376 -3.05780 D18 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D19 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045 D20 1.12373 0.00009 -0.01450 0.00123 -0.01328 1.11045 D21 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D22 -3.04403 0.00007 -0.01450 0.00073 -0.01377 -3.05780 D23 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D24 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D25 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723 D26 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D27 3.11759 0.00033 0.00839 0.00071 0.00911 3.12669 D28 -3.13512 -0.00025 -0.00584 0.00013 -0.00571 -3.14083 D29 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.057308 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646705 0.692929 -0.377470 2 1 0 0.872800 -0.030137 0.382937 3 1 0 0.667195 0.339908 -1.392207 4 6 0 0.048026 3.015551 -1.098994 5 1 0 -0.921109 3.456243 -0.880361 6 1 0 -0.001934 2.588038 -2.093472 7 6 0 1.122160 4.136058 -1.083507 8 1 0 2.084459 3.706218 -1.335436 9 1 0 1.194133 4.538457 -0.076468 10 6 0 0.775614 5.243816 -2.047978 11 1 0 -0.128769 5.785557 -1.827731 12 6 0 1.481260 5.558625 -3.113516 13 1 0 2.388110 5.040195 -3.365680 14 1 0 1.184083 6.348489 -3.776815 15 6 0 0.357280 1.942838 -0.083576 16 1 0 0.347213 2.260434 0.945468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073389 0.000000 3 H 1.074585 1.824923 0.000000 4 C 2.504713 3.486056 2.761957 0.000000 5 H 3.216651 4.119330 3.535001 1.086845 0.000000 6 H 2.637581 3.708450 2.448181 1.083627 1.752227 7 C 3.546785 4.423779 3.835758 1.552270 2.162953 8 H 3.473435 4.287339 3.652931 2.163327 3.050085 9 H 3.895943 4.602865 4.431325 2.162953 2.508322 10 C 4.849515 5.808044 4.948748 2.528858 2.727199 11 H 5.351587 6.301785 5.520718 2.869713 2.636478 12 C 5.644239 6.620399 5.555233 3.546786 3.895943 13 H 5.555233 6.485103 5.380412 3.835758 4.431326 14 H 6.620399 7.621503 6.485103 4.423779 4.602865 15 C 1.316212 2.091895 2.092354 1.509114 2.135308 16 H 2.072905 2.416485 3.042291 2.199896 2.524331 6 7 8 9 10 6 H 0.000000 7 C 2.163327 0.000000 8 H 2.485555 1.083627 0.000000 9 H 3.050085 1.086845 1.752227 0.000000 10 C 2.767637 1.509114 2.141261 2.135308 0.000000 11 H 3.211049 2.199896 3.076424 2.524332 1.076987 12 C 3.473435 2.504713 2.637581 3.216651 1.316212 13 H 3.652931 2.761957 2.448181 3.535001 2.092354 14 H 4.287339 3.486056 3.708450 4.119330 2.091895 15 C 2.141261 2.528858 2.767637 2.727199 3.863980 16 H 3.076424 2.869713 3.211049 2.636478 4.247919 11 12 13 14 15 11 H 0.000000 12 C 2.072905 0.000000 13 H 3.042291 1.074585 0.000000 14 H 2.416485 1.073389 1.824923 0.000000 15 C 4.247919 4.849515 4.948748 5.808045 0.000000 16 H 4.510397 5.351587 5.520718 6.301785 1.076987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822119 -0.617563 -0.000835 2 1 0 3.780484 -0.548743 -0.479336 3 1 0 2.631687 -1.515397 0.558060 4 6 0 0.558791 0.309741 0.538645 5 1 0 0.428354 1.178357 1.178742 6 1 0 0.452832 -0.573568 1.157341 7 6 0 -0.558791 0.309741 -0.538645 8 1 0 -0.452832 -0.573568 -1.157341 9 1 0 -0.428354 1.178357 -1.178742 10 6 0 -1.929851 0.345847 0.090893 11 1 0 -2.156211 1.231201 0.660814 12 6 0 -2.822119 -0.617563 0.000835 13 1 0 -2.631687 -1.515397 -0.558060 14 1 0 -3.780485 -0.548743 0.479336 15 6 0 1.929851 0.345847 -0.090893 16 1 0 2.156211 1.231201 -0.660814 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161090 1.4212905 1.3769493 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2745555022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000393 0.000000 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692601805 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000869 0.000136076 0.000049127 2 1 -0.000013061 -0.000005910 -0.000007698 3 1 0.000003259 -0.000008620 0.000005923 4 6 0.000012241 -0.000207661 0.000088833 5 1 0.000004798 0.000074097 0.000031732 6 1 0.000029592 0.000038575 -0.000020903 7 6 0.000033646 0.000164544 -0.000151517 8 1 -0.000017912 -0.000049552 0.000004944 9 1 -0.000062503 -0.000019869 0.000047106 10 6 0.000129027 -0.000074025 -0.000042399 11 1 -0.000023579 0.000007049 0.000027956 12 6 -0.000104401 -0.000038753 0.000092345 13 1 -0.000001522 0.000006975 -0.000008311 14 1 0.000014664 0.000004398 0.000005501 15 6 0.000007787 -0.000054558 -0.000144525 16 1 -0.000012904 0.000027234 0.000021885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207661 RMS 0.000066806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127961 RMS 0.000038805 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5200D+00 2.1235D-01 Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00244 0.01260 0.01692 Eigenvalues --- 0.02681 0.02681 0.02686 0.03875 0.04085 Eigenvalues --- 0.04498 0.05159 0.05365 0.08970 0.09199 Eigenvalues --- 0.12626 0.12673 0.15256 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16075 0.20659 0.21954 Eigenvalues --- 0.22000 0.23445 0.27345 0.28519 0.28992 Eigenvalues --- 0.36648 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37265 0.37582 Eigenvalues --- 0.53930 0.60536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42034154D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331413 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R2 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R3 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R4 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R5 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R6 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R7 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R8 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R9 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R10 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R11 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R12 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R13 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R14 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R15 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 A1 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A2 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A3 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A4 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A5 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A6 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A7 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A8 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A9 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A10 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A11 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A12 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A13 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A14 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A15 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A16 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A17 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A18 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A19 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A20 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A21 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A22 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A23 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A24 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 D1 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D2 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D3 -0.01756 0.00000 -0.00051 0.00021 -0.00030 -0.01786 D4 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 D5 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D6 1.13119 0.00001 0.00162 0.00041 0.00202 1.13321 D7 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D8 -1.06241 -0.00002 0.00116 0.00073 0.00188 -1.06053 D9 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D10 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D11 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D12 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D13 -3.09020 0.00003 0.00183 0.00089 0.00272 -3.08747 D14 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D15 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D16 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D17 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D18 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D19 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D20 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D21 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D22 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D23 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D24 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D25 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D26 -0.01756 0.00000 -0.00051 0.00021 -0.00029 -0.01786 D27 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D28 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 D29 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.012369 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428274D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648082 0.693913 -0.376824 2 1 0 0.872397 -0.028807 0.384438 3 1 0 0.673087 0.340847 -1.391441 4 6 0 0.048151 3.015429 -1.100317 5 1 0 -0.920725 3.457389 -0.882903 6 1 0 -0.000758 2.588009 -2.094889 7 6 0 1.123127 4.135154 -1.083676 8 1 0 2.084957 3.704673 -1.336306 9 1 0 1.195232 4.535918 -0.075952 10 6 0 0.776790 5.244308 -2.046246 11 1 0 -0.125500 5.788254 -1.822698 12 6 0 1.479654 5.557857 -3.113849 13 1 0 2.384332 5.037270 -3.369334 14 1 0 1.182511 6.349015 -3.775617 15 6 0 0.355223 1.943174 -0.084104 16 1 0 0.340668 2.260816 0.944911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073388 0.000000 3 H 1.074583 1.824860 0.000000 4 C 2.504555 3.485864 2.762007 0.000000 5 H 3.217774 4.120073 3.537185 1.086884 0.000000 6 H 2.638246 3.709069 2.449213 1.083630 1.752447 7 C 3.545060 4.422307 3.833278 1.552300 2.162639 8 H 3.471296 4.286039 3.648526 2.163176 3.049729 9 H 3.892416 4.599227 4.427388 2.162639 2.508320 10 C 4.848673 5.807160 4.948075 2.528556 2.725436 11 H 5.351756 6.301226 5.522496 2.870636 2.636006 12 C 5.642763 6.619485 5.552876 3.545060 3.892416 13 H 5.552876 6.483971 5.375575 3.833278 4.427388 14 H 6.619485 7.620947 6.483971 4.422307 4.599227 15 C 1.316095 2.091820 2.092276 1.508878 2.135174 16 H 2.072842 2.416451 3.042256 2.199537 2.522658 6 7 8 9 10 6 H 0.000000 7 C 2.163176 0.000000 8 H 2.484471 1.083630 0.000000 9 H 3.049729 1.086884 1.752447 0.000000 10 C 2.768189 1.508878 2.141446 2.135174 0.000000 11 H 3.214221 2.199537 3.076363 2.522658 1.077023 12 C 3.471296 2.504555 2.638246 3.217774 1.316095 13 H 3.648526 2.762007 2.449213 3.537185 2.092276 14 H 4.286039 3.485864 3.709069 4.120073 2.091820 15 C 2.141446 2.528556 2.768189 2.725436 3.863315 16 H 3.076363 2.870636 3.214221 2.636006 4.247169 11 12 13 14 15 11 H 0.000000 12 C 2.072842 0.000000 13 H 3.042256 1.074583 0.000000 14 H 2.416451 1.073388 1.824860 0.000000 15 C 4.247169 4.848673 4.948075 5.807160 0.000000 16 H 4.507748 5.351756 5.522496 6.301226 1.077023 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821381 -0.617345 -0.002066 2 1 0 3.780194 -0.546835 -0.479420 3 1 0 2.630297 -1.517448 0.552937 4 6 0 0.558159 0.308680 0.539322 5 1 0 0.425907 1.176917 1.179627 6 1 0 0.451828 -0.575194 1.157152 7 6 0 -0.558159 0.308680 -0.539322 8 1 0 -0.451828 -0.575194 -1.157152 9 1 0 -0.425907 1.176917 -1.179627 10 6 0 -1.929622 0.346696 0.088656 11 1 0 -2.156676 1.234369 0.654750 12 6 0 -2.821381 -0.617345 0.002066 13 1 0 -2.630297 -1.517448 -0.552937 14 1 0 -3.780194 -0.546835 0.479420 15 6 0 1.929622 0.346696 -0.088656 16 1 0 2.156676 1.234369 -0.654750 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2979188751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Cope Rearrangement\React_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722433. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692602353 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003992 -0.000023521 0.000009969 2 1 0.000003482 0.000000794 -0.000003365 3 1 -0.000000764 -0.000004276 -0.000003342 4 6 -0.000037566 -0.000065593 0.000017989 5 1 0.000002952 0.000008292 -0.000001734 6 1 0.000000677 0.000012751 0.000001464 7 6 0.000037299 0.000065844 -0.000017624 8 1 -0.000007774 -0.000006081 0.000008232 9 1 -0.000004270 -0.000007053 0.000003534 10 6 0.000004217 -0.000025104 0.000015885 11 1 -0.000003907 0.000004481 0.000006840 12 6 0.000002656 0.000017260 -0.000019066 13 1 0.000004938 0.000000359 -0.000002354 14 1 0.000000431 -0.000004468 -0.000001977 15 6 -0.000000956 0.000022045 -0.000020335 16 1 -0.000005408 0.000004272 0.000005885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065844 RMS 0.000018244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055821 RMS 0.000009844 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00254 0.01260 0.01690 Eigenvalues --- 0.02681 0.02681 0.02714 0.03889 0.04087 Eigenvalues --- 0.04508 0.05184 0.05367 0.08670 0.08967 Eigenvalues --- 0.12624 0.12657 0.15166 0.15926 0.15998 Eigenvalues --- 0.16000 0.16000 0.16052 0.20351 0.21955 Eigenvalues --- 0.22000 0.23349 0.26609 0.28519 0.30352 Eigenvalues --- 0.36618 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37580 Eigenvalues --- 0.53930 0.62462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37406906D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045914 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R2 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R3 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R4 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R5 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R6 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R7 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R8 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R9 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R10 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R11 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R12 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R13 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R14 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R15 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 A1 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A2 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A3 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A4 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A5 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A6 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A7 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A8 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A9 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A10 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A11 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A12 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A13 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A14 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A15 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A16 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A17 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A18 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A19 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A20 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A21 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A22 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A23 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A24 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 D1 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D2 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D3 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D4 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 D5 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D6 1.13321 0.00001 0.00015 -0.00027 -0.00013 1.13309 D7 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D8 -1.06053 -0.00001 0.00016 -0.00047 -0.00030 -1.06083 D9 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D10 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 D11 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 D12 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D13 -3.08747 0.00000 0.00017 -0.00033 -0.00017 -3.08764 D14 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D15 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D16 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D17 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D18 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D19 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D20 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D21 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D22 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D23 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D24 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D25 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D26 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D27 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D28 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 D29 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001535 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090876D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0869 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5523 -DE/DX = 0.0001 ! ! R7 R(4,15) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0836 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0869 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5089 -DE/DX = 0.0 ! ! R11 R(10,11) 1.077 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(15,16) 1.077 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3308 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.8621 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.8069 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.6829 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.7752 -DE/DX = 0.0 ! ! A6 A(5,4,15) 109.6125 -DE/DX = 0.0 ! ! A7 A(6,4,7) 109.0027 -DE/DX = 0.0 ! ! A8 A(6,4,15) 110.3056 -DE/DX = 0.0 ! ! A9 A(7,4,15) 111.3737 -DE/DX = 0.0 ! ! A10 A(4,7,8) 109.0027 -DE/DX = 0.0 ! ! A11 A(4,7,9) 108.7752 -DE/DX = 0.0 ! ! A12 A(4,7,10) 111.3737 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.6829 -DE/DX = 0.0 ! ! A14 A(8,7,10) 110.3056 -DE/DX = 0.0 ! ! A15 A(9,7,10) 109.6125 -DE/DX = 0.0 ! ! A16 A(7,10,11) 115.5396 -DE/DX = 0.0 ! ! A17 A(7,10,12) 124.7526 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.6999 -DE/DX = 0.0 ! ! A19 A(10,12,13) 121.8069 -DE/DX = 0.0 ! ! A20 A(10,12,14) 121.8621 -DE/DX = 0.0 ! ! A21 A(13,12,14) 116.3308 -DE/DX = 0.0 ! ! A22 A(1,15,4) 124.7526 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.6999 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.5396 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) 179.1468 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) 0.2138 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) -1.0232 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) -179.9562 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -177.9177 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 64.9284 -DE/DX = 0.0 ! ! D7 D(5,4,7,10) -55.9854 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) -60.7638 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) -177.9177 -DE/DX = 0.0 ! ! D10 D(6,4,7,10) 61.1685 -DE/DX = 0.0 ! ! D11 D(15,4,7,8) 61.1685 -DE/DX = 0.0 ! ! D12 D(15,4,7,9) -55.9854 -DE/DX = 0.0 ! ! D13 D(15,4,7,10) -176.8993 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 124.4214 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -56.6059 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 6.0181 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -175.0091 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -115.1563 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 63.8164 -DE/DX = 0.0 ! ! D20 D(4,7,10,11) 63.8164 -DE/DX = 0.0 ! ! D21 D(4,7,10,12) -115.1563 -DE/DX = 0.0 ! ! D22 D(8,7,10,11) -175.0091 -DE/DX = 0.0 ! ! D23 D(8,7,10,12) 6.0181 -DE/DX = 0.0 ! ! D24 D(9,7,10,11) -56.6059 -DE/DX = 0.0 ! ! D25 D(9,7,10,12) 124.4214 -DE/DX = 0.0 ! ! D26 D(7,10,12,13) -1.0232 -DE/DX = 0.0 ! ! D27 D(7,10,12,14) 179.1468 -DE/DX = 0.0 ! ! D28 D(11,10,12,13) -179.9561 -DE/DX = 0.0 ! ! D29 D(11,10,12,14) 0.2138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648082 0.693913 -0.376824 2 1 0 0.872397 -0.028807 0.384438 3 1 0 0.673087 0.340847 -1.391441 4 6 0 0.048151 3.015429 -1.100317 5 1 0 -0.920725 3.457389 -0.882903 6 1 0 -0.000758 2.588009 -2.094889 7 6 0 1.123127 4.135154 -1.083676 8 1 0 2.084957 3.704673 -1.336306 9 1 0 1.195232 4.535918 -0.075952 10 6 0 0.776790 5.244308 -2.046246 11 1 0 -0.125500 5.788254 -1.822698 12 6 0 1.479654 5.557857 -3.113849 13 1 0 2.384332 5.037270 -3.369334 14 1 0 1.182511 6.349015 -3.775617 15 6 0 0.355223 1.943174 -0.084104 16 1 0 0.340668 2.260816 0.944911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073388 0.000000 3 H 1.074583 1.824860 0.000000 4 C 2.504555 3.485864 2.762007 0.000000 5 H 3.217774 4.120073 3.537185 1.086884 0.000000 6 H 2.638246 3.709069 2.449213 1.083630 1.752447 7 C 3.545060 4.422307 3.833278 1.552300 2.162639 8 H 3.471296 4.286039 3.648526 2.163176 3.049729 9 H 3.892416 4.599227 4.427388 2.162639 2.508320 10 C 4.848673 5.807160 4.948075 2.528556 2.725436 11 H 5.351756 6.301226 5.522496 2.870636 2.636006 12 C 5.642763 6.619485 5.552876 3.545060 3.892416 13 H 5.552876 6.483971 5.375575 3.833278 4.427388 14 H 6.619485 7.620947 6.483971 4.422307 4.599227 15 C 1.316095 2.091820 2.092276 1.508878 2.135174 16 H 2.072842 2.416451 3.042256 2.199537 2.522658 6 7 8 9 10 6 H 0.000000 7 C 2.163176 0.000000 8 H 2.484471 1.083630 0.000000 9 H 3.049729 1.086884 1.752447 0.000000 10 C 2.768189 1.508878 2.141446 2.135174 0.000000 11 H 3.214221 2.199537 3.076363 2.522658 1.077023 12 C 3.471296 2.504555 2.638246 3.217774 1.316095 13 H 3.648526 2.762007 2.449213 3.537185 2.092276 14 H 4.286039 3.485864 3.709069 4.120073 2.091820 15 C 2.141446 2.528556 2.768189 2.725436 3.863315 16 H 3.076363 2.870636 3.214221 2.636006 4.247169 11 12 13 14 15 11 H 0.000000 12 C 2.072842 0.000000 13 H 3.042256 1.074583 0.000000 14 H 2.416451 1.073388 1.824860 0.000000 15 C 4.247169 4.848673 4.948075 5.807160 0.000000 16 H 4.507748 5.351756 5.522496 6.301226 1.077023 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821381 -0.617345 -0.002066 2 1 0 3.780194 -0.546835 -0.479420 3 1 0 2.630297 -1.517448 0.552937 4 6 0 0.558159 0.308680 0.539322 5 1 0 0.425907 1.176917 1.179627 6 1 0 0.451828 -0.575194 1.157152 7 6 0 -0.558159 0.308680 -0.539322 8 1 0 -0.451828 -0.575194 -1.157152 9 1 0 -0.425907 1.176917 -1.179627 10 6 0 -1.929622 0.346696 0.088656 11 1 0 -2.156676 1.234369 0.654750 12 6 0 -2.821381 -0.617345 0.002066 13 1 0 -2.630297 -1.517448 -0.552937 14 1 0 -3.780194 -0.546835 0.479420 15 6 0 1.929622 0.346696 -0.088656 16 1 0 2.156676 1.234369 -0.654750 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194367 0.396082 0.399774 -0.079776 0.000964 0.001737 2 H 0.396082 0.466465 -0.021613 0.002631 -0.000062 0.000057 3 H 0.399774 -0.021613 0.468200 -0.001871 0.000058 0.002201 4 C -0.079776 0.002631 -0.001871 5.464907 0.385503 0.389223 5 H 0.000964 -0.000062 0.000058 0.385503 0.512173 -0.022514 6 H 0.001737 0.000057 0.002201 0.389223 -0.022514 0.488041 7 C 0.000823 -0.000068 0.000055 0.233633 -0.050094 -0.042666 8 H 0.000842 -0.000009 0.000054 -0.042666 0.003074 -0.001121 9 H 0.000192 0.000000 0.000004 -0.050094 -0.000965 0.003074 10 C -0.000035 0.000001 -0.000002 -0.081859 0.000337 0.000413 11 H 0.000000 0.000000 0.000000 -0.000070 0.001577 0.000191 12 C 0.000000 0.000000 0.000000 0.000823 0.000192 0.000842 13 H 0.000000 0.000000 0.000000 0.000055 0.000004 0.000054 14 H 0.000000 0.000000 0.000000 -0.000068 0.000000 -0.000009 15 C 0.545288 -0.051328 -0.054735 0.272591 -0.048110 -0.047386 16 H -0.040748 -0.002132 0.002314 -0.040288 -0.000486 0.002134 7 8 9 10 11 12 1 C 0.000823 0.000842 0.000192 -0.000035 0.000000 0.000000 2 H -0.000068 -0.000009 0.000000 0.000001 0.000000 0.000000 3 H 0.000055 0.000054 0.000004 -0.000002 0.000000 0.000000 4 C 0.233633 -0.042666 -0.050094 -0.081859 -0.000070 0.000823 5 H -0.050094 0.003074 -0.000965 0.000337 0.001577 0.000192 6 H -0.042666 -0.001121 0.003074 0.000413 0.000191 0.000842 7 C 5.464907 0.389223 0.385503 0.272591 -0.040288 -0.079776 8 H 0.389223 0.488041 -0.022514 -0.047386 0.002134 0.001737 9 H 0.385503 -0.022514 0.512173 -0.048110 -0.000486 0.000964 10 C 0.272591 -0.047386 -0.048110 5.269494 0.397885 0.545288 11 H -0.040288 0.002134 -0.000486 0.397885 0.460062 -0.040748 12 C -0.079776 0.001737 0.000964 0.545288 -0.040748 5.194367 13 H -0.001871 0.002201 0.000058 -0.054735 0.002314 0.399774 14 H 0.002631 0.000057 -0.000062 -0.051328 -0.002132 0.396082 15 C -0.081859 0.000413 0.000337 0.004570 -0.000063 -0.000035 16 H -0.000070 0.000191 0.001577 -0.000063 0.000002 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.545288 -0.040748 2 H 0.000000 0.000000 -0.051328 -0.002132 3 H 0.000000 0.000000 -0.054735 0.002314 4 C 0.000055 -0.000068 0.272591 -0.040288 5 H 0.000004 0.000000 -0.048110 -0.000486 6 H 0.000054 -0.000009 -0.047386 0.002134 7 C -0.001871 0.002631 -0.081859 -0.000070 8 H 0.002201 0.000057 0.000413 0.000191 9 H 0.000058 -0.000062 0.000337 0.001577 10 C -0.054735 -0.051328 0.004570 -0.000063 11 H 0.002314 -0.002132 -0.000063 0.000002 12 C 0.399774 0.396082 -0.000035 0.000000 13 H 0.468200 -0.021613 -0.000002 0.000000 14 H -0.021613 0.466465 0.000001 0.000000 15 C -0.000002 0.000001 5.269494 0.397885 16 H 0.000000 0.000000 0.397885 0.460062 Mulliken charges: 1 1 C -0.419508 2 H 0.209976 3 H 0.205563 4 C -0.452674 5 H 0.218349 6 H 0.225730 7 C -0.452674 8 H 0.225730 9 H 0.218349 10 C -0.207061 11 H 0.219624 12 C -0.419508 13 H 0.205563 14 H 0.209976 15 C -0.207061 16 H 0.219624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003969 4 C -0.008595 7 C -0.008595 10 C 0.012563 12 C -0.003969 15 C 0.012563 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2021 Z= 0.0000 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1936 YY= -37.1324 ZZ= -40.7031 XY= 0.0000 XZ= -1.8688 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1839 YY= 1.8773 ZZ= -1.6934 XY= 0.0000 XZ= -1.8688 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0825 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.8092 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.7240 YYZ= 0.0000 XYZ= -5.0254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3248 YYYY= -120.6280 ZZZZ= -94.9161 XXXY= 0.0000 XXXZ= -41.5650 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.2332 ZZZY= 0.0000 XXYY= -185.2605 XXZZ= -198.7050 YYZZ= -33.6393 XXYZ= 0.0000 YYXZ= 1.9418 ZZXY= 0.0000 N-N= 2.132979188751D+02 E-N=-9.647767098800D+02 KE= 2.312831321623D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RHF|3-21G|C6H10|XO213|23-Nov-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,0.6480819731,0.693912615,-0.3768238939|H,0.872397168 4,-0.0288067144,0.3844383513|H,0.6730872324,0.3408471689,-1.3914407099 |C,0.048150932,3.0154287852,-1.1003171274|H,-0.9207248521,3.4573886622 ,-0.8829032799|H,-0.0007579093,2.588009127,-2.0948893167|C,1.123127139 1,4.1351542868,-1.0836756763|H,2.0849573962,3.7046730118,-1.3363056554 |H,1.1952323079,4.5359179251,-0.0759520279|C,0.7767898144,5.2443078194 ,-2.0462459089|H,-0.1255002155,5.7882541647,-1.8226977814|C,1.47965358 78,5.5578572862,-3.1138486043|H,2.3843321192,5.0372695544,-3.369334265 8|H,1.1825109788,6.3490147751,-3.7756165694|C,0.355222774,1.9431742609 ,-0.0841037288|H,0.3406677935,2.2608160117,0.9449106349||Version=EM64W -G09RevD.01|State=1-A|HF=-231.6926024|RMSD=2.500e-009|RMSF=1.824e-005| Dipole=-0.0410661,0.038591,0.056103|Quadrupole=-0.8732526,-0.1491699,1 .0224225,-1.5624312,-0.5861155,-0.0809761|PG=C01 [X(C6H10)]||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 14:19:01 2015.