Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1796. 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 08-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\32 1anti2.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 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=1/1,2,3; 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=1/1,2,3; 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; -------- 321anti2 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.19808 -5.23071 -0.67624 H 3.55472 -6.23953 -0.67623 H 3.55477 -4.72633 -1.5499 C 3.71142 -4.50476 0.58116 H 3.35479 -3.49594 0.58115 C 3.19805 -5.2307 1.83857 H 2.12805 -5.23049 1.83865 H 3.55453 -6.23957 1.83848 C 3.71162 -4.5049 3.09597 H 3.35515 -3.49603 3.09606 H 4.78162 -4.5051 3.09589 C 3.19826 -5.23084 4.35338 H 3.83892 -6.07656 4.21481 C 3.41965 -4.6441 5.7599 H 3.19186 -5.38653 6.49598 H 4.44057 -4.34087 5.86322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.54 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4713 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 93.8561 estimate D2E/DX2 ! ! A20 A(9,12,14) 121.2122 estimate D2E/DX2 ! ! A21 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 59.9999 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -60.011 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 59.989 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 179.989 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 59.989 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 179.989 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -60.011 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 71.339 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -173.1 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -168.6611 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -53.1 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -48.661 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 66.9 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -167.4236 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -47.4236 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -60.1086 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 59.8914 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 3.198081 -5.230714 -0.676244 2 1 0 3.554718 -6.239530 -0.676233 3 1 0 3.554771 -4.726328 -1.549895 4 6 0 3.711423 -4.504757 0.581161 5 1 0 3.354788 -3.495941 0.581150 6 6 0 3.198054 -5.230695 1.838566 7 1 0 2.128054 -5.230495 1.838652 8 1 0 3.554532 -6.239568 1.838480 9 6 0 3.711624 -4.504899 3.095970 10 1 0 3.355147 -3.496027 3.096055 11 1 0 4.781624 -4.505100 3.095885 12 6 0 3.198255 -5.230837 4.353375 13 1 0 3.838920 -6.076561 4.214812 14 6 0 3.419654 -4.644102 5.759904 15 1 0 3.191863 -5.386534 6.495979 16 1 0 4.440574 -4.340873 5.863223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 C 2.514810 2.732978 3.444315 1.540000 2.148263 7 H 2.733067 3.062379 3.711058 2.148263 2.468777 8 H 2.732888 2.514713 3.710927 2.148263 3.024610 9 C 3.875582 4.154887 4.653784 2.514809 2.733066 10 H 4.155003 4.668704 4.810234 2.732977 2.514905 11 H 4.154886 4.329252 4.810134 2.732977 3.062378 12 C 5.029619 5.142129 5.935506 3.875581 4.155003 13 H 5.004853 4.902005 5.927539 3.961091 4.483022 14 C 6.466623 6.632307 7.311511 5.188827 5.304901 15 H 7.173918 7.231866 8.081068 6.002711 6.211770 16 H 6.715670 6.866886 7.475797 5.334669 5.458309 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732977 2.732978 1.540000 2.148263 13 H 2.602449 3.047790 2.398833 1.933425 2.853912 14 C 3.971158 4.169929 4.235714 2.683499 2.901436 15 H 4.660023 4.779826 4.748841 3.550702 3.893605 16 H 4.305055 4.726135 4.537473 2.866349 3.090167 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.147133 1.070000 0.000000 14 C 2.995210 1.540000 2.148263 0.000000 15 H 3.855503 2.148263 2.469523 1.070000 0.000000 16 H 2.793106 2.148263 2.468169 1.070000 1.747303 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 3.178253 -0.274621 -0.091527 2 1 0 3.202624 -1.087889 0.603384 3 1 0 4.028857 0.355021 0.066342 4 6 0 1.889347 0.541596 0.118499 5 1 0 1.864977 1.354865 -0.576411 6 6 0 0.665113 -0.364618 -0.108716 7 1 0 0.685574 -0.747951 -1.107484 8 1 0 0.689585 -1.177992 0.586067 9 6 0 -0.623792 0.451532 0.101580 10 1 0 -0.648263 1.264906 -0.593203 11 1 0 -0.644254 0.834865 1.100348 12 6 0 -1.848026 -0.454682 -0.125635 13 1 0 -1.695678 -1.009044 0.776791 14 6 0 -3.276039 0.121682 -0.139151 15 1 0 -3.984264 -0.678902 -0.090344 16 1 0 -3.408287 0.766783 0.704208 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0390988 1.2260512 1.1830409 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 205.9946126353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4721733. 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) = -231.402598627 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0030 ********************************************************************** 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 -- -11.20802 -11.20706 -11.19187 -11.18855 -11.17027 Alpha occ. eigenvalues -- -11.16450 -1.09601 -1.02626 -0.95442 -0.86842 Alpha occ. eigenvalues -- -0.77854 -0.76244 -0.64973 -0.60978 -0.58599 Alpha occ. eigenvalues -- -0.55382 -0.53992 -0.53007 -0.49697 -0.47539 Alpha occ. eigenvalues -- -0.44099 -0.34186 -0.29204 Alpha virt. eigenvalues -- 0.03665 0.08148 0.26301 0.28736 0.30469 Alpha virt. eigenvalues -- 0.31990 0.33759 0.35637 0.36095 0.36624 Alpha virt. eigenvalues -- 0.38314 0.39435 0.40999 0.43030 0.44871 Alpha virt. eigenvalues -- 0.49426 0.51147 0.88163 0.91546 0.93234 Alpha virt. eigenvalues -- 0.93946 0.98602 0.98824 1.00349 1.02191 Alpha virt. eigenvalues -- 1.02884 1.03757 1.07182 1.09035 1.15263 Alpha virt. eigenvalues -- 1.16567 1.21899 1.22832 1.25575 1.30039 Alpha virt. eigenvalues -- 1.34369 1.36456 1.37864 1.40020 1.41204 Alpha virt. eigenvalues -- 1.43588 1.44567 1.45351 1.50020 1.58636 Alpha virt. eigenvalues -- 1.79795 1.91385 2.07147 2.13292 2.31410 Alpha virt. eigenvalues -- 2.59582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.367714 0.367816 0.369111 0.466496 -0.047616 -0.095887 2 H 0.367816 0.513416 -0.038108 -0.053458 0.003247 -0.003427 3 H 0.369111 -0.038108 0.505065 -0.047648 -0.002500 0.003968 4 C 0.466496 -0.053458 -0.047648 5.414876 0.372101 0.243982 5 H -0.047616 0.003247 -0.002500 0.372101 0.501277 -0.061727 6 C -0.095887 -0.003427 0.003968 0.243982 -0.061727 5.544296 7 H -0.008407 0.000314 0.000024 -0.038829 0.001040 0.390255 8 H -0.001648 0.002511 -0.000019 -0.044761 0.003234 0.378639 9 C 0.004829 -0.000049 -0.000092 -0.079876 -0.000763 0.217162 10 H -0.000010 0.000000 0.000001 -0.001145 0.002428 -0.047935 11 H 0.000014 0.000005 0.000001 0.001552 0.000159 -0.047621 12 C -0.000098 0.000000 0.000001 0.004367 -0.000086 -0.080683 13 H 0.000001 -0.000001 0.000000 0.000008 0.000001 -0.003875 14 C 0.000000 0.000000 0.000000 -0.000050 0.000000 0.002997 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000071 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000051 7 8 9 10 11 12 1 C -0.008407 -0.001648 0.004829 -0.000010 0.000014 -0.000098 2 H 0.000314 0.002511 -0.000049 0.000000 0.000005 0.000000 3 H 0.000024 -0.000019 -0.000092 0.000001 0.000001 0.000001 4 C -0.038829 -0.044761 -0.079876 -0.001145 0.001552 0.004367 5 H 0.001040 0.003234 -0.000763 0.002428 0.000159 -0.000086 6 C 0.390255 0.378639 0.217162 -0.047935 -0.047621 -0.080683 7 H 0.463634 -0.021605 -0.048936 -0.001041 0.003228 0.001865 8 H -0.021605 0.506789 -0.044555 0.003175 -0.001336 -0.000856 9 C -0.048936 -0.044555 5.625616 0.378881 0.374024 0.222421 10 H -0.001041 0.003175 0.378881 0.494100 -0.018183 -0.041172 11 H 0.003228 -0.001336 0.374024 -0.018183 0.502916 -0.046172 12 C 0.001865 -0.000856 0.222421 -0.041172 -0.046172 5.528671 13 H 0.000540 0.004052 -0.109965 0.005949 0.005520 0.352333 14 C 0.000002 -0.000037 -0.059372 -0.000894 -0.001081 0.417387 15 H -0.000002 0.000000 0.003316 -0.000022 -0.000112 -0.055851 16 H 0.000003 0.000004 -0.002428 0.000857 0.000638 -0.052420 13 14 15 16 1 C 0.000001 0.000000 0.000000 0.000000 2 H -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000008 -0.000050 0.000000 0.000002 5 H 0.000001 0.000000 0.000000 0.000000 6 C -0.003875 0.002997 -0.000071 -0.000051 7 H 0.000540 0.000002 -0.000002 0.000003 8 H 0.004052 -0.000037 0.000000 0.000004 9 C -0.109965 -0.059372 0.003316 -0.002428 10 H 0.005949 -0.000894 -0.000022 0.000857 11 H 0.005520 -0.001081 -0.000112 0.000638 12 C 0.352333 0.417387 -0.055851 -0.052420 13 H 0.538547 -0.057097 -0.002067 0.008343 14 C -0.057097 5.417783 0.377394 0.354770 15 H -0.002067 0.377394 0.512572 -0.041983 16 H 0.008343 0.354770 -0.041983 0.488049 Mulliken charges: 1 1 C -0.422316 2 H 0.207734 3 H 0.210196 4 C -0.237619 5 H 0.229205 6 C -0.440021 7 H 0.257917 8 H 0.216413 9 C -0.480214 10 H 0.225012 11 H 0.226448 12 C -0.249706 13 H 0.257710 14 C -0.451800 15 H 0.206826 16 H 0.244216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004386 4 C -0.008414 6 C 0.034308 9 C -0.028755 12 C 0.008005 14 C -0.000758 Electronic spatial extent (au): = 999.6398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1673 Y= -0.0146 Z= 1.5458 Tot= 1.5549 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6598 YY= -40.0858 ZZ= -40.6194 XY= 0.6468 XZ= -3.4144 YZ= -1.1414 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8714 YY= 0.7025 ZZ= 0.1689 XY= 0.6468 XZ= -3.4144 YZ= -1.1414 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.8549 YYY= 0.8148 ZZZ= 3.0606 XYY= 2.6399 XXY= -3.4751 XXZ= 17.1784 XZZ= -1.8397 YZZ= -0.1430 YYZ= 1.1950 XYZ= -4.3111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1239.3447 YYYY= -114.8472 ZZZZ= -64.8081 XXXY= 25.3498 XXXZ= -25.4773 YYYX= -0.1052 YYYZ= -4.1397 ZZZX= -8.8678 ZZZY= -1.0478 XXYY= -229.9905 XXZZ= -234.4319 YYZZ= -27.4713 XXYZ= -0.9883 YYXZ= -3.7381 ZZXY= -2.4908 N-N= 2.059946126353D+02 E-N=-9.492395511207D+02 KE= 2.307109077408D+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 0.126844357 0.062516153 0.088623540 2 1 -0.022486429 -0.019220588 -0.002006083 3 1 -0.022280575 0.006954917 -0.018519679 4 6 -0.135921233 -0.074499511 -0.090260094 5 1 0.024634997 0.020405820 0.000223681 6 6 0.038320948 0.017222444 0.011271355 7 1 -0.007432688 0.000996697 -0.000968808 8 1 0.000295475 -0.011179438 0.000502202 9 6 -0.034520036 0.011205946 0.016468134 10 1 0.000795773 0.012238707 -0.003859365 11 1 0.013949359 0.000483611 0.000830023 12 6 0.088108981 0.078622011 0.085191674 13 1 -0.049794966 -0.064243424 0.017397830 14 6 -0.008082501 -0.097136096 -0.115469965 15 1 -0.005011099 -0.002232067 0.007210125 16 1 -0.007420363 0.057864818 0.003365431 ------------------------------------------------------------------- Cartesian Forces: Max 0.135921233 RMS 0.050265990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.114565124 RMS 0.026809842 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 0.00237 0.00237 Eigenvalues --- 0.02790 0.02957 0.04356 0.04356 0.05087 Eigenvalues --- 0.05087 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.11123 0.11886 0.12376 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.23462 0.24016 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-1.58558949D-01 EMin= 2.36824028D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.06407225 RMS(Int)= 0.00530444 Iteration 2 RMS(Cart)= 0.00562185 RMS(Int)= 0.00172660 Iteration 3 RMS(Cart)= 0.00002837 RMS(Int)= 0.00172636 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00172636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01063 0.00000 0.01157 0.01157 2.03357 R2 2.02201 0.01097 0.00000 0.01194 0.01194 2.03395 R3 2.91018 -0.10665 0.00000 -0.13888 -0.13888 2.77130 R4 2.02201 0.01103 0.00000 0.01200 0.01200 2.03401 R5 2.91018 0.00636 0.00000 0.00829 0.00829 2.91847 R6 2.02201 0.00743 0.00000 0.00809 0.00809 2.03010 R7 2.02201 0.01064 0.00000 0.01158 0.01158 2.03359 R8 2.91018 0.00693 0.00000 0.00902 0.00902 2.91920 R9 2.02201 0.01127 0.00000 0.01227 0.01227 2.03428 R10 2.02201 0.01395 0.00000 0.01518 0.01518 2.03719 R11 2.91018 0.00497 0.00000 0.00647 0.00647 2.91665 R12 2.02201 0.01871 0.00000 0.02037 0.02037 2.04237 R13 2.91018 -0.11457 0.00000 -0.14919 -0.14919 2.76099 R14 2.02201 0.00758 0.00000 0.00825 0.00825 2.03025 R15 2.02201 0.00964 0.00000 0.01050 0.01050 2.03250 A1 1.91063 0.00123 0.00000 0.02383 0.01760 1.92824 A2 1.91063 0.03204 0.00000 0.06892 0.06505 1.97568 A3 1.91063 0.03410 0.00000 0.07265 0.06879 1.97943 A4 1.91063 -0.00415 0.00000 0.01422 0.01079 1.92143 A5 1.91063 0.05330 0.00000 0.08648 0.08422 1.99485 A6 1.91063 0.00040 0.00000 0.02166 0.01876 1.92939 A7 1.91063 -0.00565 0.00000 -0.00973 -0.00973 1.90090 A8 1.91063 -0.00232 0.00000 -0.00180 -0.00182 1.90881 A9 1.91063 0.01337 0.00000 0.02120 0.02120 1.93184 A10 1.91063 0.00100 0.00000 -0.00107 -0.00111 1.90953 A11 1.91063 -0.00264 0.00000 -0.00364 -0.00361 1.90702 A12 1.91063 -0.00376 0.00000 -0.00497 -0.00501 1.90562 A13 1.91063 -0.00285 0.00000 -0.00460 -0.00464 1.90599 A14 1.91063 -0.00030 0.00000 -0.00091 -0.00091 1.90972 A15 1.91063 0.00421 0.00000 0.00713 0.00712 1.91776 A16 1.91063 -0.00091 0.00000 -0.00365 -0.00365 1.90698 A17 1.91063 0.00293 0.00000 0.00808 0.00808 1.91872 A18 1.91063 -0.00310 0.00000 -0.00605 -0.00604 1.90459 A19 1.63810 0.04444 0.00000 0.10404 0.10371 1.74181 A20 2.11555 -0.02958 0.00000 -0.03365 -0.03380 2.08175 A21 1.91063 0.00863 0.00000 0.03440 0.03428 1.94491 A22 1.91063 0.00988 0.00000 0.03010 0.02622 1.93685 A23 1.91063 0.04924 0.00000 0.10149 0.09779 2.00842 A24 1.91063 0.00909 0.00000 0.04083 0.03475 1.94539 D1 3.14159 0.00604 0.00000 0.01504 0.01680 -3.12479 D2 -1.04720 0.03663 0.00000 0.10323 0.10596 -0.94124 D3 1.04720 -0.03596 0.00000 -0.10084 -0.10357 0.94363 D4 3.14159 -0.00537 0.00000 -0.01266 -0.01441 3.12718 D5 -1.04739 -0.01335 0.00000 -0.04236 -0.04304 -1.09043 D6 1.04701 -0.01701 0.00000 -0.05072 -0.05138 0.99563 D7 3.14140 -0.01484 0.00000 -0.04492 -0.04555 3.09585 D8 1.04701 0.01445 0.00000 0.04128 0.04190 1.08891 D9 3.14140 0.01080 0.00000 0.03291 0.03357 -3.10822 D10 -1.04739 0.01296 0.00000 0.03871 0.03940 -1.00799 D11 1.04720 -0.00361 0.00000 -0.00937 -0.00935 1.03784 D12 -1.04720 -0.00058 0.00000 -0.00152 -0.00152 -1.04871 D13 3.14159 0.00082 0.00000 0.00208 0.00208 -3.13951 D14 -1.04720 -0.00326 0.00000 -0.00821 -0.00820 -1.05539 D15 3.14159 -0.00023 0.00000 -0.00036 -0.00036 3.14123 D16 1.04720 0.00117 0.00000 0.00324 0.00324 1.05044 D17 3.14159 -0.00056 0.00000 -0.00163 -0.00162 3.13997 D18 1.04720 0.00247 0.00000 0.00622 0.00622 1.05341 D19 -1.04720 0.00387 0.00000 0.00983 0.00982 -1.03738 D20 1.24510 -0.01535 0.00000 -0.05157 -0.05156 1.19354 D21 -3.02116 0.01573 0.00000 0.05153 0.05148 -2.96969 D22 -2.94369 -0.01446 0.00000 -0.04788 -0.04783 -2.99152 D23 -0.92677 0.01662 0.00000 0.05522 0.05521 -0.87156 D24 -0.84930 -0.01567 0.00000 -0.05111 -0.05108 -0.90038 D25 1.16763 0.01541 0.00000 0.05199 0.05196 1.21958 D26 -2.92209 -0.02405 0.00000 -0.05224 -0.05457 -2.97666 D27 -0.82770 0.02328 0.00000 0.07836 0.08040 -0.74730 D28 -1.04909 0.02344 0.00000 0.08942 0.08738 -0.96171 D29 1.04530 0.07077 0.00000 0.22001 0.22234 1.26765 Item Value Threshold Converged? Maximum Force 0.114565 0.000450 NO RMS Force 0.026810 0.000300 NO Maximum Displacement 0.271376 0.001800 NO RMS Displacement 0.064196 0.001200 NO Predicted change in Energy=-8.130833D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.251679 -5.179966 -0.675613 2 1 0 3.529506 -6.218416 -0.725318 3 1 0 3.580656 -4.659455 -1.558397 4 6 0 3.665741 -4.530286 0.572230 5 1 0 3.349141 -3.501556 0.576187 6 6 0 3.187172 -5.249604 1.852339 7 1 0 2.113085 -5.246657 1.872559 8 1 0 3.541888 -6.265561 1.844595 9 6 0 3.722613 -4.534579 3.112642 10 1 0 3.369306 -3.517740 3.119894 11 1 0 4.800503 -4.536426 3.095067 12 6 0 3.236265 -5.269695 4.379619 13 1 0 3.798168 -6.188206 4.286442 14 6 0 3.438847 -4.650148 5.687210 15 1 0 3.203984 -5.337398 6.478907 16 1 0 4.403531 -4.197267 5.832478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076121 0.000000 3 H 1.076320 1.768331 0.000000 4 C 1.466507 2.133535 2.136234 0.000000 5 H 2.096082 3.017909 2.439422 1.076352 0.000000 6 C 2.529733 2.774906 3.483709 1.544386 2.170361 7 H 2.791777 3.114406 3.777569 2.148205 2.500758 8 H 2.759382 2.570375 3.763168 2.155327 3.047250 9 C 3.871586 4.195537 4.674864 2.541052 2.764094 10 H 4.145202 4.701592 4.820227 2.757484 2.543838 11 H 4.126866 4.363469 4.812264 2.766302 3.085800 12 C 5.056052 5.200620 5.979217 3.902229 4.195849 13 H 5.092857 5.019047 6.045373 4.069596 4.602793 14 C 6.387586 6.602136 7.247001 5.121413 5.239262 15 H 7.156410 7.265192 8.074636 5.979422 6.183323 16 H 6.681894 6.917634 7.450891 5.322166 5.405955 6 7 8 9 10 6 C 0.000000 7 H 1.074282 0.000000 8 H 1.076128 1.755115 0.000000 9 C 1.544773 2.153008 2.153347 0.000000 10 H 2.153886 2.474488 3.034254 1.076494 0.000000 11 H 2.157738 3.036638 2.477438 1.078035 1.756890 12 C 2.527837 2.747256 2.740712 1.543425 2.161933 13 H 2.679394 3.090770 2.456478 2.029285 2.945530 14 C 3.889592 4.082283 4.169637 2.592736 2.806830 15 H 4.627432 4.734632 4.738408 3.499319 3.823801 16 H 4.292838 4.693434 4.574219 2.823994 2.981525 11 12 13 14 15 11 H 0.000000 12 C 2.152812 0.000000 13 H 2.269896 1.080778 0.000000 14 C 2.930230 1.461052 2.111133 0.000000 15 H 3.826330 2.100627 2.425661 1.074364 0.000000 16 H 2.786761 2.150212 2.592398 1.075555 1.776705 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 3.171391 -0.218440 -0.065357 2 1 0 3.241660 -1.101353 0.545841 3 1 0 4.034019 0.408925 0.078698 4 6 0 1.899538 0.494215 0.093245 5 1 0 1.876014 1.356354 -0.550725 6 6 0 0.647795 -0.382639 -0.129003 7 1 0 0.649026 -0.741023 -1.141742 8 1 0 0.674018 -1.219843 0.546611 9 6 0 -0.640590 0.431902 0.121817 10 1 0 -0.666372 1.270425 -0.552760 11 1 0 -0.644568 0.792518 1.137741 12 6 0 -1.878654 -0.462036 -0.102310 13 1 0 -1.773647 -1.135347 0.736561 14 6 0 -3.205230 0.149442 -0.133366 15 1 0 -3.974503 -0.600541 -0.131797 16 1 0 -3.381152 0.895218 0.621411 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4491113 1.2385350 1.1949094 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 207.0999527016 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\321anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008879 0.000040 0.001107 Ang= -1.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4721788. 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) = -231.486252249 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0031 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 0.112576118 0.039882074 0.076189128 2 1 -0.021899084 -0.010382451 -0.001328012 3 1 -0.021904631 0.005935553 -0.009145869 4 6 -0.120943456 -0.052125676 -0.077697781 5 1 0.025802431 0.013840936 0.002786043 6 6 0.034928952 0.012660851 0.003865954 7 1 -0.005167047 0.000295558 -0.000786046 8 1 -0.001288068 -0.007010293 0.000188907 9 6 -0.022926300 0.001021117 0.010791960 10 1 0.001143071 0.006300047 -0.001045019 11 1 0.007632503 0.000682274 -0.000629801 12 6 0.084242416 0.073873008 0.061466620 13 1 -0.053558377 -0.042217830 0.011534722 14 6 0.001059373 -0.094256213 -0.083343324 15 1 0.000731877 0.000988568 0.006934675 16 1 -0.020429777 0.050512478 0.000217845 ------------------------------------------------------------------- Cartesian Forces: Max 0.120943456 RMS 0.042741205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.091032537 RMS 0.021582614 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= -8.37D-02 DEPred=-8.13D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 5.0454D-01 1.3473D+00 Trust test= 1.03D+00 RLast= 4.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.589 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10702000 RMS(Int)= 0.03571134 Iteration 2 RMS(Cart)= 0.04241588 RMS(Int)= 0.00990956 Iteration 3 RMS(Cart)= 0.00142417 RMS(Int)= 0.00982298 Iteration 4 RMS(Cart)= 0.00002566 RMS(Int)= 0.00982296 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.00982296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03357 0.00443 0.02314 0.00000 0.02314 2.05671 R2 2.03395 0.00368 0.02389 0.00000 0.02389 2.05784 R3 2.77130 -0.09103 -0.27776 0.00000 -0.27776 2.49353 R4 2.03401 0.00565 0.02401 0.00000 0.02401 2.05802 R5 2.91847 -0.00188 0.01658 0.00000 0.01658 2.93504 R6 2.03010 0.00515 0.01618 0.00000 0.01618 2.04628 R7 2.03359 0.00619 0.02316 0.00000 0.02316 2.05675 R8 2.91920 0.00267 0.01804 0.00000 0.01804 2.93723 R9 2.03428 0.00557 0.02454 0.00000 0.02454 2.05882 R10 2.03719 0.00764 0.03037 0.00000 0.03037 2.06756 R11 2.91665 -0.00113 0.01295 0.00000 0.01295 2.92960 R12 2.04237 0.00704 0.04073 0.00000 0.04073 2.08311 R13 2.76099 -0.08890 -0.29838 0.00000 -0.29838 2.46261 R14 2.03025 0.00432 0.01649 0.00000 0.01649 2.04675 R15 2.03250 0.00297 0.02099 0.00000 0.02099 2.05350 A1 1.92824 0.00054 0.03521 0.00000 0.00280 1.93104 A2 1.97568 0.02283 0.13009 0.00000 0.10360 2.07928 A3 1.97943 0.02222 0.13759 0.00000 0.11117 2.09060 A4 1.92143 -0.00001 0.02159 0.00000 0.00313 1.92455 A5 1.99485 0.03293 0.16843 0.00000 0.15449 2.14934 A6 1.92939 0.00015 0.03752 0.00000 0.02120 1.95059 A7 1.90090 -0.00375 -0.01946 0.00000 -0.01947 1.88143 A8 1.90881 -0.00101 -0.00365 0.00000 -0.00382 1.90499 A9 1.93184 0.00784 0.04240 0.00000 0.04240 1.97423 A10 1.90953 -0.00001 -0.00221 0.00000 -0.00246 1.90707 A11 1.90702 -0.00121 -0.00722 0.00000 -0.00704 1.89998 A12 1.90562 -0.00191 -0.01002 0.00000 -0.01026 1.89536 A13 1.90599 -0.00138 -0.00928 0.00000 -0.00955 1.89645 A14 1.90972 -0.00128 -0.00182 0.00000 -0.00180 1.90792 A15 1.91776 0.00446 0.01425 0.00000 0.01419 1.93194 A16 1.90698 -0.00051 -0.00731 0.00000 -0.00731 1.89966 A17 1.91872 0.00011 0.01617 0.00000 0.01618 1.93490 A18 1.90459 -0.00143 -0.01208 0.00000 -0.01201 1.89259 A19 1.74181 0.02827 0.20742 0.00000 0.20333 1.94514 A20 2.08175 -0.01440 -0.06761 0.00000 -0.07145 2.01030 A21 1.94491 0.01133 0.06855 0.00000 0.06292 2.00783 A22 1.93685 0.01189 0.05244 0.00000 0.02401 1.96086 A23 2.00842 0.03991 0.19558 0.00000 0.16863 2.17705 A24 1.94539 0.00098 0.06951 0.00000 0.03610 1.98148 D1 -3.12479 0.00688 0.03360 0.00000 0.04026 -3.08453 D2 -0.94124 0.03225 0.21192 0.00000 0.22156 -0.71968 D3 0.94363 -0.03271 -0.20714 0.00000 -0.21678 0.72684 D4 3.12718 -0.00734 -0.02883 0.00000 -0.03548 3.09170 D5 -1.09043 -0.01245 -0.08608 0.00000 -0.08910 -1.17953 D6 0.99563 -0.01531 -0.10276 0.00000 -0.10562 0.89001 D7 3.09585 -0.01340 -0.09109 0.00000 -0.09375 3.00210 D8 1.08891 0.01306 0.08381 0.00000 0.08648 1.17539 D9 -3.10822 0.01021 0.06713 0.00000 0.06996 -3.03826 D10 -1.00799 0.01211 0.07879 0.00000 0.08183 -0.92616 D11 1.03784 -0.00243 -0.01871 0.00000 -0.01862 1.01922 D12 -1.04871 -0.00021 -0.00303 0.00000 -0.00303 -1.05175 D13 -3.13951 -0.00040 0.00417 0.00000 0.00416 -3.13535 D14 -1.05539 -0.00189 -0.01639 0.00000 -0.01633 -1.07173 D15 3.14123 0.00033 -0.00072 0.00000 -0.00074 3.14049 D16 1.05044 0.00014 0.00648 0.00000 0.00644 1.05688 D17 3.13997 -0.00001 -0.00324 0.00000 -0.00321 3.13676 D18 1.05341 0.00221 0.01243 0.00000 0.01238 1.06579 D19 -1.03738 0.00203 0.01963 0.00000 0.01957 -1.01782 D20 1.19354 -0.01384 -0.10313 0.00000 -0.10447 1.08906 D21 -2.96969 0.01425 0.10295 0.00000 0.10401 -2.86568 D22 -2.99152 -0.01266 -0.09566 0.00000 -0.09671 -3.08823 D23 -0.87156 0.01543 0.11042 0.00000 0.11177 -0.75979 D24 -0.90038 -0.01410 -0.10217 0.00000 -0.10338 -1.00376 D25 1.21958 0.01399 0.10391 0.00000 0.10511 1.32469 D26 -2.97666 -0.01778 -0.10913 0.00000 -0.11739 -3.09405 D27 -0.74730 0.02794 0.16079 0.00000 0.16877 -0.57854 D28 -0.96171 0.01926 0.17476 0.00000 0.16679 -0.79493 D29 1.26765 0.06498 0.44469 0.00000 0.45294 1.72059 Item Value Threshold Converged? Maximum Force 0.091033 0.000450 NO RMS Force 0.021583 0.000300 NO Maximum Displacement 0.457715 0.001800 NO RMS Displacement 0.122377 0.001200 NO Predicted change in Energy=-1.166607D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.335411 -5.091235 -0.638518 2 1 0 3.471902 -6.158925 -0.799594 3 1 0 3.604123 -4.530701 -1.532628 4 6 0 3.587063 -4.584025 0.553347 5 1 0 3.348848 -3.521457 0.569142 6 6 0 3.179686 -5.285206 1.877992 7 1 0 2.098562 -5.276217 1.938345 8 1 0 3.529758 -6.315577 1.858828 9 6 0 3.759231 -4.588213 3.140622 10 1 0 3.413410 -3.555222 3.158199 11 1 0 4.852045 -4.594157 3.087809 12 6 0 3.326450 -5.337256 4.427086 13 1 0 3.717481 -6.367758 4.444360 14 6 0 3.480982 -4.670023 5.535749 15 1 0 3.209343 -5.251934 6.407918 16 1 0 4.277790 -3.955055 5.722185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088364 0.000000 3 H 1.088961 1.790512 0.000000 4 C 1.319520 2.079428 2.086726 0.000000 5 H 1.980613 2.974024 2.345458 1.089057 0.000000 6 C 2.528774 2.831651 3.518772 1.553157 2.202843 7 H 2.864304 3.187718 3.856185 2.147786 2.552865 8 H 2.788103 2.663662 3.833182 2.169294 3.082714 9 C 3.835955 4.251470 4.676177 2.593000 2.814053 10 H 4.096399 4.737808 4.794975 2.806038 2.590083 11 H 4.053737 4.411938 4.786415 2.832628 3.123135 12 C 5.071583 5.292871 6.020450 3.954887 4.263961 13 H 5.254630 5.253853 6.253959 4.282370 4.822306 14 C 6.190330 6.507956 7.070822 4.984273 5.099397 15 H 7.049396 7.269099 7.983000 5.904640 6.091414 16 H 6.529742 6.931097 7.308728 5.252580 5.254026 6 7 8 9 10 6 C 0.000000 7 H 1.082845 0.000000 8 H 1.088385 1.770569 0.000000 9 C 1.554318 2.162554 2.163201 0.000000 10 H 2.164810 2.485698 3.053107 1.089483 0.000000 11 H 2.176693 3.060742 2.494419 1.094106 1.775953 12 C 2.553846 2.775837 2.755793 1.550276 2.189357 13 H 2.836791 3.176865 2.592863 2.206412 3.107576 14 C 3.721346 3.901266 4.028645 2.412623 2.626802 15 H 4.530145 4.605595 4.682758 3.379072 3.671668 16 H 4.213425 4.562012 4.588806 2.708184 2.735149 11 12 13 14 15 11 H 0.000000 12 C 2.161782 0.000000 13 H 2.504621 1.102333 0.000000 14 C 2.806774 1.303156 2.032085 0.000000 15 H 3.762215 1.986124 2.314915 1.083091 0.000000 16 H 2.770949 2.119625 2.787099 1.086665 1.814856 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 3.125889 -0.131374 -0.020297 2 1 0 3.297462 -1.104823 0.435221 3 1 0 4.006098 0.501365 0.083188 4 6 0 1.921970 0.404863 0.044209 5 1 0 1.898093 1.345569 -0.504015 6 6 0 0.616469 -0.412136 -0.156982 7 1 0 0.581545 -0.730845 -1.191272 8 1 0 0.640658 -1.288345 0.488196 9 6 0 -0.668379 0.402536 0.161421 10 1 0 -0.691116 1.282556 -0.480467 11 1 0 -0.641308 0.727528 1.205793 12 6 0 -1.934495 -0.467007 -0.048819 13 1 0 -1.947696 -1.331694 0.634759 14 6 0 -3.055015 0.194090 -0.123658 15 1 0 -3.912947 -0.459483 -0.223069 16 1 0 -3.269420 1.112339 0.416425 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8446071 1.2759131 1.2293574 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 210.4101139639 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= 8.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\321anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.012729 0.000203 0.003012 Ang= -1.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4721910. 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) = -231.585106120 A.U. after 14 cycles NFock= 14 Conv=0.42D-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 0.072372277 -0.029533918 -0.022854512 2 1 -0.017253238 0.002601887 0.001296998 3 1 -0.020412785 0.002795932 0.005608951 4 6 -0.081720992 0.020313634 0.016604204 5 1 0.026359642 0.003368174 0.010065813 6 6 0.027756709 0.002850700 -0.007409427 7 1 -0.000218592 -0.000798804 -0.000450996 8 1 -0.004272931 0.000866984 -0.000156625 9 6 -0.003901318 -0.015078700 -0.008530567 10 1 0.002066131 -0.004852425 0.003734770 11 1 -0.004348019 0.001091372 -0.002274713 12 6 0.066636435 0.018265706 -0.051188190 13 1 -0.052262318 -0.005358212 -0.003989935 14 6 0.013037898 -0.031883536 0.060090342 15 1 0.010520777 0.006922275 0.008518508 16 1 -0.034359676 0.028428931 -0.009064620 ------------------------------------------------------------------- Cartesian Forces: Max 0.081720992 RMS 0.026643532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051152093 RMS 0.013174329 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00240 Eigenvalues --- 0.01344 0.01654 0.01747 0.02084 0.03978 Eigenvalues --- 0.04210 0.05338 0.05401 0.08841 0.09228 Eigenvalues --- 0.12526 0.12773 0.12821 0.13668 0.15637 Eigenvalues --- 0.16000 0.16003 0.16146 0.21837 0.22053 Eigenvalues --- 0.22424 0.23028 0.28183 0.28519 0.28519 Eigenvalues --- 0.28526 0.36808 0.37012 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40738 RFO step: Lambda=-8.26147614D-02 EMin= 2.35995746D-03 Quartic linear search produced a step of 0.21738. Iteration 1 RMS(Cart)= 0.08624573 RMS(Int)= 0.04366024 Iteration 2 RMS(Cart)= 0.03684534 RMS(Int)= 0.00984326 Iteration 3 RMS(Cart)= 0.00610800 RMS(Int)= 0.00786380 Iteration 4 RMS(Cart)= 0.00011362 RMS(Int)= 0.00786295 Iteration 5 RMS(Cart)= 0.00000204 RMS(Int)= 0.00786295 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00786295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05671 -0.00491 0.00503 -0.01641 -0.01138 2.04533 R2 2.05784 -0.00820 0.00519 -0.02362 -0.01843 2.03941 R3 2.49353 0.01706 -0.06038 0.09893 0.03855 2.53208 R4 2.05802 -0.00233 0.00522 -0.01106 -0.00584 2.05218 R5 2.93504 -0.01477 0.00360 -0.04360 -0.04000 2.89504 R6 2.04628 0.00019 0.00352 -0.00341 0.00011 2.04639 R7 2.05675 -0.00219 0.00504 -0.01029 -0.00525 2.05150 R8 2.93723 -0.00428 0.00392 -0.01578 -0.01186 2.92537 R9 2.05882 -0.00520 0.00534 -0.01708 -0.01175 2.04708 R10 2.06756 -0.00424 0.00660 -0.01643 -0.00982 2.05774 R11 2.92960 -0.00529 0.00281 -0.01822 -0.01541 2.91419 R12 2.08311 -0.01359 0.00885 -0.03921 -0.03036 2.05275 R13 2.46261 0.05115 -0.06486 0.19255 0.12769 2.59029 R14 2.04675 0.00050 0.00359 -0.00317 0.00042 2.04716 R15 2.05350 -0.00805 0.00456 -0.02255 -0.01799 2.03551 A1 1.93104 0.00228 0.00061 0.05384 0.03428 1.96532 A2 2.07928 0.01012 0.02252 0.05468 0.05807 2.13735 A3 2.09060 0.00619 0.02417 0.03661 0.04164 2.13224 A4 1.92455 0.01309 0.00068 0.09541 0.08737 2.01192 A5 2.14934 0.00177 0.03358 -0.00841 0.01659 2.16593 A6 1.95059 -0.00147 0.00461 0.02586 0.02020 1.97079 A7 1.88143 -0.00014 -0.00423 0.00092 -0.00331 1.87812 A8 1.90499 0.00149 -0.00083 0.00874 0.00789 1.91288 A9 1.97423 -0.00242 0.00922 -0.01630 -0.00709 1.96715 A10 1.90707 -0.00174 -0.00053 -0.00955 -0.01011 1.89696 A11 1.89998 0.00130 -0.00153 0.00569 0.00416 1.90414 A12 1.89536 0.00146 -0.00223 0.01025 0.00798 1.90334 A13 1.89645 0.00121 -0.00208 0.00942 0.00741 1.90386 A14 1.90792 -0.00309 -0.00039 -0.00956 -0.01006 1.89786 A15 1.93194 0.00550 0.00308 0.01570 0.01876 1.95071 A16 1.89966 0.00024 -0.00159 -0.00172 -0.00329 1.89637 A17 1.93490 -0.00505 0.00352 -0.02650 -0.02301 1.91190 A18 1.89259 0.00109 -0.00261 0.01237 0.00977 1.90236 A19 1.94514 -0.00583 0.04420 -0.01694 0.01116 1.95630 A20 2.01030 0.02161 -0.01553 0.11155 0.08242 2.09271 A21 2.00783 0.00768 0.01368 0.07996 0.08011 2.08794 A22 1.96086 0.01875 0.00522 0.11079 0.09009 2.05095 A23 2.17705 0.01130 0.03666 0.04971 0.06066 2.23771 A24 1.98148 -0.00877 0.00785 0.00327 -0.01551 1.96597 D1 -3.08453 0.00571 0.00875 0.03175 0.04074 -3.04380 D2 -0.71968 0.02244 0.04816 0.19009 0.24341 -0.47627 D3 0.72684 -0.02530 -0.04712 -0.22352 -0.27580 0.45104 D4 3.09170 -0.00856 -0.00771 -0.06518 -0.07313 3.01857 D5 -1.17953 -0.01159 -0.01937 -0.09974 -0.11897 -1.29850 D6 0.89001 -0.01292 -0.02296 -0.10578 -0.12859 0.76142 D7 3.00210 -0.01161 -0.02038 -0.09735 -0.11756 2.88454 D8 1.17539 0.01092 0.01880 0.08675 0.10538 1.28077 D9 -3.03826 0.00958 0.01521 0.08071 0.09576 -2.94249 D10 -0.92616 0.01090 0.01779 0.08914 0.10680 -0.81936 D11 1.01922 -0.00041 -0.00405 -0.00051 -0.00458 1.01465 D12 -1.05175 0.00037 -0.00066 0.00158 0.00090 -1.05085 D13 -3.13535 -0.00241 0.00090 -0.01731 -0.01636 3.13147 D14 -1.07173 0.00042 -0.00355 0.00482 0.00125 -1.07048 D15 3.14049 0.00120 -0.00016 0.00690 0.00673 -3.13597 D16 1.05688 -0.00158 0.00140 -0.01198 -0.01053 1.04635 D17 3.13676 0.00093 -0.00070 0.00714 0.00641 -3.14001 D18 1.06579 0.00171 0.00269 0.00922 0.01189 1.07768 D19 -1.01782 -0.00107 0.00425 -0.00966 -0.00537 -1.02319 D20 1.08906 -0.01333 -0.02271 -0.09891 -0.12143 0.96763 D21 -2.86568 0.01340 0.02261 0.11217 0.13479 -2.73089 D22 -3.08823 -0.01149 -0.02102 -0.09420 -0.11517 3.07979 D23 -0.75979 0.01523 0.02430 0.11689 0.14106 -0.61873 D24 -1.00376 -0.01353 -0.02247 -0.10441 -0.12686 -1.13061 D25 1.32469 0.01319 0.02285 0.10668 0.12937 1.45406 D26 -3.09405 -0.00527 -0.02552 0.00538 -0.02666 -3.12071 D27 -0.57854 0.02829 0.03669 0.28874 0.32437 -0.25417 D28 -0.79493 0.01648 0.03626 0.17992 0.21723 -0.57769 D29 1.72059 0.05004 0.09846 0.46328 0.56827 2.28885 Item Value Threshold Converged? Maximum Force 0.051152 0.000450 NO RMS Force 0.013174 0.000300 NO Maximum Displacement 0.586413 0.001800 NO RMS Displacement 0.116836 0.001200 NO Predicted change in Energy=-8.089700D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.369959 -5.097066 -0.660090 2 1 0 3.369357 -6.164227 -0.840724 3 1 0 3.528949 -4.524009 -1.560655 4 6 0 3.553546 -4.574268 0.559896 5 1 0 3.437922 -3.496416 0.624652 6 6 0 3.194816 -5.292217 1.864832 7 1 0 2.116922 -5.268540 1.966131 8 1 0 3.516475 -6.327683 1.811102 9 6 0 3.835114 -4.627986 3.107909 10 1 0 3.513175 -3.595125 3.162881 11 1 0 4.918174 -4.649805 2.997347 12 6 0 3.448582 -5.358806 4.409691 13 1 0 3.697725 -6.415525 4.374302 14 6 0 3.492110 -4.691986 5.606497 15 1 0 3.231784 -5.248144 6.498956 16 1 0 3.967473 -3.751156 5.828114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082341 0.000000 3 H 1.079208 1.798356 0.000000 4 C 1.339921 2.126883 2.121289 0.000000 5 H 2.053597 3.044543 2.416568 1.085968 0.000000 6 C 2.538501 2.847963 3.526436 1.531991 2.195917 7 H 2.914883 3.201450 3.871223 2.126828 2.585542 8 H 2.764539 2.660928 3.823891 2.154380 3.070816 9 C 3.825470 4.262472 4.679748 2.564086 2.757676 10 H 4.109920 4.759182 4.814028 2.781345 2.541262 11 H 3.996731 4.407164 4.766671 2.794474 3.025085 12 C 5.077142 5.312422 6.028961 3.930323 4.218428 13 H 5.214486 5.231393 6.231375 4.238008 4.759052 14 C 6.280853 6.614318 7.169214 5.048347 5.123583 15 H 7.161973 7.397907 8.097531 5.985822 6.133392 16 H 6.653216 7.117166 7.442010 5.348174 5.236538 6 7 8 9 10 6 C 0.000000 7 H 1.082902 0.000000 8 H 1.085606 1.761979 0.000000 9 C 1.548040 2.160128 2.161530 0.000000 10 H 2.160186 2.486373 3.048637 1.083266 0.000000 11 H 2.159919 3.048484 2.487411 1.088907 1.764588 12 C 2.558347 2.784323 2.774166 1.542122 2.160851 13 H 2.795028 3.100614 2.571102 2.194977 3.075102 14 C 3.801147 3.933932 4.132931 2.522833 2.678583 15 H 4.634481 4.667959 4.818966 3.499686 3.733771 16 H 4.321976 4.543337 4.793566 2.861095 2.708172 11 12 13 14 15 11 H 0.000000 12 C 2.158031 0.000000 13 H 2.550150 1.086269 0.000000 14 C 2.973735 1.370725 2.128654 0.000000 15 H 3.932325 2.103396 2.468610 1.083312 0.000000 16 H 3.118436 2.205835 3.047162 1.077147 1.797843 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 3.146604 -0.118435 -0.003977 2 1 0 3.341661 -1.143868 0.282207 3 1 0 4.034530 0.494568 0.018490 4 6 0 1.914994 0.409220 0.006222 5 1 0 1.838848 1.416609 -0.392145 6 6 0 0.630418 -0.404564 -0.179835 7 1 0 0.558843 -0.668737 -1.227578 8 1 0 0.689234 -1.316846 0.405677 9 6 0 -0.638903 0.379718 0.232661 10 1 0 -0.698917 1.289388 -0.352459 11 1 0 -0.558239 0.647238 1.285108 12 6 0 -1.919379 -0.453760 0.023284 13 1 0 -1.876589 -1.406080 0.544089 14 6 0 -3.125878 0.176213 -0.139134 15 1 0 -4.003111 -0.447116 -0.263578 16 1 0 -3.373396 1.204496 0.064863 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7361603 1.2537076 1.2088100 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 208.8870643038 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\321anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.013986 -0.001338 -0.001691 Ang= -1.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4721777. 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) = -231.645718447 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0030 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 0.041922731 -0.005813076 0.011636115 2 1 -0.007628225 0.003115175 0.005284526 3 1 -0.008618664 0.004028504 0.005024960 4 6 -0.056940850 0.003018760 -0.018818511 5 1 0.017701941 -0.002249028 0.002217680 6 6 0.017126653 -0.000181010 -0.004511159 7 1 -0.001199937 -0.000773307 0.000961707 8 1 -0.002637366 -0.000612956 0.000038092 9 6 -0.004718456 -0.007970287 0.003367763 10 1 0.001488378 0.000397949 0.000831562 11 1 -0.001407553 0.000564163 -0.000329441 12 6 0.053674167 0.049880459 0.031773603 13 1 -0.034533660 -0.001444737 0.003432029 14 6 -0.000650687 -0.053068084 -0.022991840 15 1 0.007739330 0.000203239 -0.002257084 16 1 -0.021317802 0.010904236 -0.015660000 ------------------------------------------------------------------- Cartesian Forces: Max 0.056940850 RMS 0.019529681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.056582872 RMS 0.009846099 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.06D-02 DEPred=-8.09D-02 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 9.26D-01 DXNew= 8.4853D-01 2.7778D+00 Trust test= 7.49D-01 RLast= 9.26D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00277 Eigenvalues --- 0.00522 0.00680 0.00816 0.02921 0.03992 Eigenvalues --- 0.04095 0.05317 0.05364 0.09020 0.09196 Eigenvalues --- 0.12613 0.12747 0.14315 0.14359 0.15637 Eigenvalues --- 0.15954 0.16000 0.16731 0.21697 0.21818 Eigenvalues --- 0.22084 0.22260 0.27383 0.28440 0.28519 Eigenvalues --- 0.28586 0.36019 0.37087 0.37206 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.55111 RFO step: Lambda=-6.29343805D-02 EMin= 2.36692315D-03 Quartic linear search produced a step of 0.78797. Iteration 1 RMS(Cart)= 0.08092465 RMS(Int)= 0.07295515 Iteration 2 RMS(Cart)= 0.04500737 RMS(Int)= 0.03205163 Iteration 3 RMS(Cart)= 0.03208767 RMS(Int)= 0.01106190 Iteration 4 RMS(Cart)= 0.00213562 RMS(Int)= 0.01080491 Iteration 5 RMS(Cart)= 0.00001303 RMS(Int)= 0.01080490 Iteration 6 RMS(Cart)= 0.00000026 RMS(Int)= 0.01080490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04533 -0.00395 -0.00897 -0.00491 -0.01388 2.03145 R2 2.03941 -0.00332 -0.01452 0.00158 -0.01294 2.02646 R3 2.53208 -0.02402 0.03038 -0.08091 -0.05053 2.48156 R4 2.05218 -0.00398 -0.00460 -0.00875 -0.01335 2.03883 R5 2.89504 -0.00674 -0.03152 -0.00135 -0.03286 2.86218 R6 2.04639 0.00127 0.00009 0.00342 0.00351 2.04990 R7 2.05150 -0.00020 -0.00414 0.00233 -0.00181 2.04969 R8 2.92537 -0.00159 -0.00935 0.00075 -0.00859 2.91678 R9 2.04708 -0.00002 -0.00926 0.00714 -0.00211 2.04496 R10 2.05774 -0.00138 -0.00774 0.00144 -0.00630 2.05144 R11 2.91419 -0.00911 -0.01214 -0.02456 -0.03670 2.87749 R12 2.05275 -0.00663 -0.02392 -0.00155 -0.02547 2.02728 R13 2.59029 -0.05658 0.10061 -0.26129 -0.16067 2.42962 R14 2.04716 -0.00382 0.00033 -0.01215 -0.01183 2.03534 R15 2.03551 -0.00311 -0.01417 0.00196 -0.01222 2.02330 A1 1.96532 0.00627 0.02701 0.05355 0.05566 2.02098 A2 2.13735 -0.00099 0.04576 -0.02057 0.00031 2.13766 A3 2.13224 -0.00175 0.03281 -0.01605 -0.00812 2.12412 A4 2.01192 0.00420 0.06885 0.02320 0.07311 2.08503 A5 2.16593 0.00019 0.01307 0.00742 0.00100 2.16693 A6 1.97079 0.00205 0.01591 0.03849 0.03380 2.00459 A7 1.87812 0.00093 -0.00261 0.00830 0.00569 1.88381 A8 1.91288 0.00097 0.00622 0.00273 0.00898 1.92186 A9 1.96715 -0.00191 -0.00558 -0.00653 -0.01209 1.95505 A10 1.89696 -0.00127 -0.00797 -0.00471 -0.01269 1.88427 A11 1.90414 0.00036 0.00328 -0.00190 0.00137 1.90552 A12 1.90334 0.00090 0.00629 0.00209 0.00840 1.91175 A13 1.90386 0.00071 0.00584 0.00080 0.00672 1.91057 A14 1.89786 0.00020 -0.00792 0.01004 0.00198 1.89985 A15 1.95071 -0.00037 0.01478 -0.01295 0.00180 1.95250 A16 1.89637 -0.00068 -0.00259 -0.00394 -0.00650 1.88988 A17 1.91190 -0.00038 -0.01813 0.00393 -0.01420 1.89770 A18 1.90236 0.00051 0.00770 0.00232 0.00999 1.91235 A19 1.95630 0.00327 0.00880 0.05199 0.03199 1.98828 A20 2.09271 0.00781 0.06494 0.02543 0.06241 2.15512 A21 2.08794 -0.00264 0.06313 -0.00906 0.02607 2.11401 A22 2.05095 0.00719 0.07099 0.02178 0.06445 2.11541 A23 2.23771 -0.01165 0.04780 -0.10153 -0.08206 2.15565 A24 1.96597 0.00705 -0.01222 0.08594 0.04537 2.01134 D1 -3.04380 -0.00033 0.03210 -0.05055 -0.02220 -3.06600 D2 -0.47627 0.01296 0.19180 0.09672 0.29294 -0.18333 D3 0.45104 -0.01402 -0.21733 -0.12085 -0.34258 0.10846 D4 3.01857 -0.00072 -0.05762 0.02642 -0.02744 2.99113 D5 -1.29850 -0.00753 -0.09375 -0.08351 -0.17583 -1.47434 D6 0.76142 -0.00799 -0.10133 -0.08289 -0.18279 0.57863 D7 2.88454 -0.00743 -0.09263 -0.08270 -0.17392 2.71062 D8 1.28077 0.00612 0.08304 0.05664 0.13826 1.41903 D9 -2.94249 0.00567 0.07546 0.05726 0.13130 -2.81119 D10 -0.81936 0.00622 0.08415 0.05745 0.14017 -0.67919 D11 1.01465 -0.00019 -0.00361 0.00220 -0.00142 1.01323 D12 -1.05085 0.00011 0.00071 0.00070 0.00140 -1.04945 D13 3.13147 -0.00043 -0.01289 -0.00071 -0.01356 3.11791 D14 -1.07048 -0.00038 0.00099 -0.00279 -0.00183 -1.07230 D15 -3.13597 -0.00009 0.00530 -0.00430 0.00099 -3.13498 D16 1.04635 -0.00062 -0.00830 -0.00570 -0.01397 1.03238 D17 -3.14001 0.00041 0.00505 0.00279 0.00782 -3.13220 D18 1.07768 0.00071 0.00937 0.00129 0.01064 1.08832 D19 -1.02319 0.00017 -0.00423 -0.00012 -0.00433 -1.02752 D20 0.96763 -0.00606 -0.09569 -0.04112 -0.13667 0.83096 D21 -2.73089 0.00744 0.10621 0.07379 0.18008 -2.55081 D22 3.07979 -0.00567 -0.09075 -0.04592 -0.13667 2.94312 D23 -0.61873 0.00783 0.11115 0.06899 0.18008 -0.43865 D24 -1.13061 -0.00642 -0.09996 -0.04701 -0.14702 -1.27763 D25 1.45406 0.00709 0.10194 0.06790 0.16974 1.62379 D26 -3.12071 -0.00119 -0.02101 0.09919 0.07578 -3.04493 D27 -0.25417 0.01248 0.25559 0.14365 0.39584 0.14168 D28 -0.57769 0.01553 0.17118 0.24297 0.41754 -0.16015 D29 2.28885 0.02919 0.44778 0.28743 0.73760 3.02645 Item Value Threshold Converged? Maximum Force 0.056583 0.000450 NO RMS Force 0.009846 0.000300 NO Maximum Displacement 0.822225 0.001800 NO RMS Displacement 0.141270 0.001200 NO Predicted change in Energy=-5.140387D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.412139 -5.105271 -0.594461 2 1 0 3.283430 -6.163609 -0.732211 3 1 0 3.501487 -4.525350 -1.492048 4 6 0 3.492300 -4.553507 0.594480 5 1 0 3.550810 -3.479451 0.678224 6 6 0 3.190343 -5.277555 1.890084 7 1 0 2.119511 -5.231051 2.056990 8 1 0 3.470980 -6.322036 1.807843 9 6 0 3.919044 -4.640462 3.092363 10 1 0 3.631008 -3.600965 3.179120 11 1 0 4.989464 -4.683720 2.916861 12 6 0 3.587156 -5.350403 4.397911 13 1 0 3.657816 -6.419397 4.341899 14 6 0 3.502022 -4.748465 5.530806 15 1 0 3.352203 -5.298110 6.444857 16 1 0 3.532371 -3.683607 5.638123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074997 0.000000 3 H 1.072359 1.819008 0.000000 4 C 1.313183 2.096703 2.086738 0.000000 5 H 2.069359 3.043932 2.409651 1.078904 0.000000 6 C 2.500368 2.769510 3.478712 1.514600 2.198117 7 H 2.952439 3.162912 3.873440 2.117204 2.649097 8 H 2.693518 2.551891 3.757431 2.144854 3.059853 9 C 3.750423 4.165495 4.604827 2.535565 2.703999 10 H 4.068262 4.688972 4.763515 2.758068 2.505130 11 H 3.872343 4.291427 4.655924 2.766208 2.920871 12 C 5.001450 5.203048 5.948081 3.887175 4.163875 13 H 5.114189 5.094328 6.135698 4.189521 4.698643 14 C 6.136309 6.424624 7.026397 4.940184 5.016008 15 H 7.042214 7.229393 7.975833 5.899235 6.049879 16 H 6.393801 6.840580 7.179751 5.118268 4.964133 6 7 8 9 10 6 C 0.000000 7 H 1.084759 0.000000 8 H 1.084648 1.754649 0.000000 9 C 1.543492 2.158498 2.162971 0.000000 10 H 2.160267 2.490177 3.051267 1.082149 0.000000 11 H 2.154935 3.045584 2.493950 1.085574 1.756855 12 C 2.540072 2.765527 2.768758 1.522702 2.132583 13 H 2.744764 2.999893 2.542798 2.189564 3.048989 14 C 3.692145 3.769831 4.041972 2.476202 2.619890 15 H 4.557695 4.558225 4.750203 3.463095 3.690945 16 H 4.087230 4.149129 4.651464 2.746995 2.462368 11 12 13 14 15 11 H 0.000000 12 C 2.145797 0.000000 13 H 2.610861 1.072790 0.000000 14 C 3.008220 1.285701 2.056645 0.000000 15 H 3.937621 2.061050 2.402732 1.077054 0.000000 16 H 3.244783 2.078302 3.029932 1.070683 1.813809 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 3.082131 -0.135937 0.032271 2 1 0 3.231216 -1.192874 0.159850 3 1 0 3.972316 0.461605 0.010641 4 6 0 1.887491 0.402112 -0.055986 5 1 0 1.794614 1.458653 -0.253793 6 6 0 0.607575 -0.391069 -0.219365 7 1 0 0.476145 -0.599211 -1.275824 8 1 0 0.687447 -1.339404 0.300963 9 6 0 -0.622586 0.381716 0.302050 10 1 0 -0.706690 1.323408 -0.224436 11 1 0 -0.482572 0.593040 1.357611 12 6 0 -1.911537 -0.404910 0.105973 13 1 0 -1.850715 -1.426658 0.427237 14 6 0 -3.044992 0.143978 -0.152929 15 1 0 -3.949821 -0.438541 -0.197665 16 1 0 -3.160427 1.184641 -0.376665 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4866858 1.3042000 1.2602035 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 212.3395530280 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= 8.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\321anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008635 -0.000633 0.001879 Ang= -1.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722067. 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) = -231.684259607 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0012 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 0.008818281 -0.002432658 -0.005515925 2 1 -0.000949812 0.000056230 0.001187177 3 1 0.000869682 0.000591428 -0.000825670 4 6 -0.021335877 0.003723176 0.002231655 5 1 0.006091798 -0.001482293 -0.000501056 6 6 0.007848959 0.002218395 -0.001100829 7 1 -0.000768270 -0.000231150 0.001959429 8 1 -0.000990261 -0.000573850 -0.000291565 9 6 -0.009650588 -0.004967500 0.002765540 10 1 0.001294234 0.002673104 -0.001247910 11 1 0.000333174 -0.000500218 0.000795912 12 6 0.029864451 -0.011494610 -0.043165832 13 1 -0.008448485 -0.003879024 0.001530564 14 6 -0.014545032 0.011581779 0.044593793 15 1 0.001524192 0.001557981 -0.000515657 16 1 0.000043554 0.003159211 -0.001899625 ------------------------------------------------------------------- Cartesian Forces: Max 0.044593793 RMS 0.011338772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.045655701 RMS 0.006039161 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.85D-02 DEPred=-5.14D-02 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 1.20D+00 DXNew= 1.4270D+00 3.6132D+00 Trust test= 7.50D-01 RLast= 1.20D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.00257 0.00279 0.00343 0.03388 0.04028 Eigenvalues --- 0.04118 0.05309 0.05334 0.09062 0.09113 Eigenvalues --- 0.12650 0.12697 0.14902 0.15635 0.15816 Eigenvalues --- 0.15966 0.16004 0.16811 0.21391 0.21714 Eigenvalues --- 0.21997 0.22053 0.27072 0.28459 0.28526 Eigenvalues --- 0.28973 0.35923 0.37112 0.37225 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37253 0.67004 RFO step: Lambda=-1.48986889D-02 EMin= 2.35444700D-03 Quartic linear search produced a step of 0.04979. Iteration 1 RMS(Cart)= 0.06903240 RMS(Int)= 0.01382107 Iteration 2 RMS(Cart)= 0.01474530 RMS(Int)= 0.00450616 Iteration 3 RMS(Cart)= 0.00023750 RMS(Int)= 0.00449954 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00449954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03145 -0.00009 -0.00069 -0.00396 -0.00465 2.02680 R2 2.02646 0.00108 -0.00064 -0.00070 -0.00135 2.02512 R3 2.48156 0.00488 -0.00252 -0.01146 -0.01397 2.46758 R4 2.03883 -0.00118 -0.00066 -0.00658 -0.00724 2.03159 R5 2.86218 0.00185 -0.00164 -0.00142 -0.00306 2.85912 R6 2.04990 0.00105 0.00017 0.00350 0.00367 2.05357 R7 2.04969 0.00032 -0.00009 0.00025 0.00016 2.04985 R8 2.91678 0.00165 -0.00043 0.00347 0.00305 2.91982 R9 2.04496 0.00212 -0.00011 0.00475 0.00465 2.04961 R10 2.05144 0.00022 -0.00031 -0.00110 -0.00142 2.05002 R11 2.87749 -0.00180 -0.00183 -0.01563 -0.01745 2.86004 R12 2.02728 0.00323 -0.00127 0.00176 0.00049 2.02777 R13 2.42962 0.04566 -0.00800 0.09186 0.08387 2.51349 R14 2.03534 -0.00144 -0.00059 -0.00685 -0.00744 2.02790 R15 2.02330 0.00295 -0.00061 0.00428 0.00367 2.02697 A1 2.02098 0.00089 0.00277 0.01271 0.01268 2.03366 A2 2.13766 -0.00149 0.00002 -0.01359 -0.01634 2.12131 A3 2.12412 0.00060 -0.00040 -0.00281 -0.00599 2.11813 A4 2.08503 -0.00182 0.00364 0.01599 0.00539 2.09042 A5 2.16693 0.00306 0.00005 0.02201 0.00781 2.17474 A6 2.00459 0.00011 0.00168 0.02465 0.01207 2.01665 A7 1.88381 0.00051 0.00028 0.01250 0.01279 1.89660 A8 1.92186 -0.00114 0.00045 -0.00437 -0.00390 1.91797 A9 1.95505 0.00264 -0.00060 0.01097 0.01034 1.96539 A10 1.88427 0.00003 -0.00063 -0.00901 -0.00968 1.87459 A11 1.90552 -0.00153 0.00007 -0.00679 -0.00683 1.89868 A12 1.91175 -0.00060 0.00042 -0.00387 -0.00346 1.90828 A13 1.91057 -0.00136 0.00033 -0.00197 -0.00181 1.90876 A14 1.89985 0.00033 0.00010 -0.00032 -0.00019 1.89965 A15 1.95250 0.00214 0.00009 0.01071 0.01073 1.96323 A16 1.88988 -0.00023 -0.00032 -0.00934 -0.00961 1.88026 A17 1.89770 0.00102 -0.00071 0.01653 0.01576 1.91345 A18 1.91235 -0.00198 0.00050 -0.01631 -0.01576 1.89659 A19 1.98828 0.00101 0.00159 0.03243 0.01978 2.00806 A20 2.15512 0.00535 0.00311 0.03889 0.02789 2.18301 A21 2.11401 -0.00491 0.00130 -0.01053 -0.02321 2.09080 A22 2.11541 0.00295 0.00321 0.02677 0.02393 2.13934 A23 2.15565 -0.00368 -0.00409 -0.03670 -0.04683 2.10882 A24 2.01134 0.00076 0.00226 0.01767 0.01382 2.02515 D1 -3.06600 -0.00242 -0.00111 -0.16571 -0.16628 3.05091 D2 -0.18333 0.00404 0.01459 0.13696 0.15136 -0.03197 D3 0.10846 -0.00255 -0.01706 -0.02486 -0.04173 0.06672 D4 2.99113 0.00391 -0.00137 0.27781 0.27591 -3.01615 D5 -1.47434 -0.00366 -0.00875 -0.18894 -0.19766 -1.67200 D6 0.57863 -0.00396 -0.00910 -0.19492 -0.20405 0.37458 D7 2.71062 -0.00371 -0.00866 -0.19542 -0.20415 2.50647 D8 1.41903 0.00225 0.00688 0.10009 0.10705 1.52608 D9 -2.81119 0.00195 0.00654 0.09411 0.10066 -2.71053 D10 -0.67919 0.00219 0.00698 0.09360 0.10056 -0.57863 D11 1.01323 -0.00039 -0.00007 -0.00437 -0.00445 1.00878 D12 -1.04945 0.00048 0.00007 0.00823 0.00828 -1.04116 D13 3.11791 0.00136 -0.00068 0.02202 0.02134 3.13924 D14 -1.07230 -0.00168 -0.00009 -0.02238 -0.02244 -1.09474 D15 -3.13498 -0.00081 0.00005 -0.00978 -0.00971 3.13850 D16 1.03238 0.00007 -0.00070 0.00401 0.00335 1.03572 D17 -3.13220 -0.00047 0.00039 -0.00523 -0.00486 -3.13705 D18 1.08832 0.00040 0.00053 0.00737 0.00788 1.09619 D19 -1.02752 0.00128 -0.00022 0.02116 0.02093 -1.00659 D20 0.83096 -0.00222 -0.00680 -0.10528 -0.11360 0.71736 D21 -2.55081 0.00364 0.00897 0.17150 0.18182 -2.36898 D22 2.94312 -0.00188 -0.00680 -0.08981 -0.09796 2.84516 D23 -0.43865 0.00398 0.00897 0.18697 0.19747 -0.24118 D24 -1.27763 -0.00269 -0.00732 -0.10079 -0.10956 -1.38719 D25 1.62379 0.00317 0.00845 0.17599 0.18586 1.80966 D26 -3.04493 -0.00245 0.00377 -0.07874 -0.07297 -3.11789 D27 0.14168 -0.00336 0.01971 -0.29706 -0.27458 -0.13291 D28 -0.16015 0.00473 0.02079 0.22351 0.24153 0.08138 D29 3.02645 0.00382 0.03673 0.00519 0.03992 3.06637 Item Value Threshold Converged? Maximum Force 0.045656 0.000450 NO RMS Force 0.006039 0.000300 NO Maximum Displacement 0.351982 0.001800 NO RMS Displacement 0.076977 0.001200 NO Predicted change in Energy=-1.184399D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.415772 -5.112998 -0.579817 2 1 0 3.341738 -6.178189 -0.680905 3 1 0 3.687748 -4.566512 -1.460617 4 6 0 3.349552 -4.531362 0.587402 5 1 0 3.510544 -3.471286 0.665498 6 6 0 3.126918 -5.255701 1.896936 7 1 0 2.067594 -5.222518 2.137052 8 1 0 3.403559 -6.299410 1.793071 9 6 0 3.921674 -4.629532 3.064678 10 1 0 3.642007 -3.587099 3.171876 11 1 0 4.979607 -4.665044 2.827276 12 6 0 3.694409 -5.354210 4.373790 13 1 0 3.665588 -6.424445 4.301674 14 6 0 3.476180 -4.764679 5.545944 15 1 0 3.340752 -5.318670 6.454972 16 1 0 3.568443 -3.701305 5.652011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072535 0.000000 3 H 1.071646 1.823506 0.000000 4 C 1.305789 2.078630 2.076052 0.000000 5 H 2.062767 3.027973 2.398184 1.075071 0.000000 6 C 2.497620 2.746342 3.473136 1.512981 2.201759 7 H 3.034955 3.236917 3.999807 2.126623 2.704512 8 H 2.652984 2.477716 3.697322 2.140689 3.046498 9 C 3.711067 4.094393 4.531775 2.544378 2.695668 10 H 4.056445 4.652723 4.735117 2.767069 2.512494 11 H 3.775516 4.156869 4.479356 2.773443 2.873410 12 C 4.967297 5.133542 5.887343 3.890082 4.163008 13 H 5.060756 4.999162 6.054453 4.180845 4.686893 14 C 6.135953 6.386684 7.012554 4.965643 5.049039 15 H 7.038194 7.187456 7.958812 5.920161 6.079446 16 H 6.391546 6.803836 7.166051 5.136845 4.992151 6 7 8 9 10 6 C 0.000000 7 H 1.086703 0.000000 8 H 1.084734 1.750093 0.000000 9 C 1.545104 2.156325 2.161925 0.000000 10 H 2.162181 2.494842 3.051982 1.084607 0.000000 11 H 2.155659 3.044176 2.494927 1.084824 1.752109 12 C 2.542942 2.768911 2.763712 1.513466 2.137761 13 H 2.727434 2.946830 2.525348 2.194869 3.054102 14 C 3.698425 3.716756 4.055209 2.524561 2.655257 15 H 4.563484 4.502734 4.764359 3.508058 3.723951 16 H 4.087993 4.113585 4.654971 2.771402 2.483853 11 12 13 14 15 11 H 0.000000 12 C 2.125650 0.000000 13 H 2.644993 1.073050 0.000000 14 C 3.108275 1.330081 2.083004 0.000000 15 H 4.034012 2.111316 2.442324 1.073117 0.000000 16 H 3.301409 2.093278 3.041109 1.072627 1.820017 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 3.064043 -0.146364 0.069853 2 1 0 3.172682 -1.201864 0.226215 3 1 0 3.930717 0.456380 0.254250 4 6 0 1.897944 0.393282 -0.162699 5 1 0 1.808778 1.462395 -0.232159 6 6 0 0.601668 -0.378402 -0.277958 7 1 0 0.404516 -0.572200 -1.328909 8 1 0 0.698783 -1.338993 0.216490 9 6 0 -0.600023 0.386144 0.321004 10 1 0 -0.700340 1.344810 -0.176258 11 1 0 -0.405515 0.577339 1.370983 12 6 0 -1.895688 -0.386840 0.201310 13 1 0 -1.817807 -1.438117 0.401777 14 6 0 -3.060595 0.128438 -0.181568 15 1 0 -3.960972 -0.453238 -0.232106 16 1 0 -3.174939 1.185938 -0.319935 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6525743 1.3046321 1.2660761 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 211.8643293402 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= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\321anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001998 -0.001198 0.000629 Ang= -0.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722195. 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) = -231.687728302 A.U. after 13 cycles NFock= 13 Conv=0.20D-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 0.012952964 -0.006002265 -0.008928544 2 1 -0.003367116 -0.001374083 -0.001806888 3 1 -0.006085508 0.000854005 -0.003143368 4 6 0.005181716 0.004276739 0.013880733 5 1 -0.002734902 0.001903662 -0.000334584 6 6 -0.006851542 -0.000264569 0.000702071 7 1 0.000009972 -0.000228785 0.002444156 8 1 -0.000648201 -0.000162462 -0.000822291 9 6 0.003232502 0.001628657 0.002774650 10 1 0.000951754 0.000339340 0.000187717 11 1 0.001481635 0.000337642 -0.002240848 12 6 -0.012738201 0.007829129 0.012611622 13 1 0.000997443 -0.003098358 0.001294495 14 6 0.016181176 -0.007022972 -0.014838155 15 1 -0.002472708 -0.001492419 -0.001531914 16 1 -0.006090983 0.002476738 -0.000248853 ------------------------------------------------------------------- Cartesian Forces: Max 0.016181176 RMS 0.005882038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018571999 RMS 0.003573451 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.47D-03 DEPred=-1.18D-02 R= 2.93D-01 Trust test= 2.93D-01 RLast= 7.62D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.00237 0.00237 0.00243 Eigenvalues --- 0.00313 0.00327 0.01374 0.02788 0.03965 Eigenvalues --- 0.04053 0.05296 0.05316 0.09172 0.09186 Eigenvalues --- 0.12642 0.12776 0.14925 0.15431 0.15993 Eigenvalues --- 0.16000 0.16006 0.16847 0.21363 0.21710 Eigenvalues --- 0.21948 0.22120 0.27222 0.28219 0.28510 Eigenvalues --- 0.31627 0.35827 0.36816 0.37133 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37274 0.52117 RFO step: Lambda=-5.32589968D-03 EMin= 2.28943698D-03 Quartic linear search produced a step of -0.34990. Iteration 1 RMS(Cart)= 0.07188732 RMS(Int)= 0.01715642 Iteration 2 RMS(Cart)= 0.01993255 RMS(Int)= 0.00560206 Iteration 3 RMS(Cart)= 0.00079164 RMS(Int)= 0.00554112 Iteration 4 RMS(Cart)= 0.00000798 RMS(Int)= 0.00554111 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00554111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02680 0.00177 0.00163 -0.00065 0.00098 2.02778 R2 2.02512 0.00147 0.00047 0.00395 0.00442 2.02954 R3 2.46758 0.01549 0.00489 0.02059 0.02548 2.49306 R4 2.03159 0.00144 0.00253 -0.00527 -0.00273 2.02886 R5 2.85912 0.00100 0.00107 0.00586 0.00693 2.86605 R6 2.05357 0.00052 -0.00129 0.00484 0.00355 2.05712 R7 2.04985 0.00007 -0.00006 0.00080 0.00075 2.05060 R8 2.91982 -0.00031 -0.00107 0.00479 0.00373 2.92355 R9 2.04961 0.00010 -0.00163 0.00729 0.00566 2.05527 R10 2.05002 0.00192 0.00050 0.00284 0.00333 2.05335 R11 2.86004 -0.00110 0.00611 -0.01976 -0.01365 2.84639 R12 2.02777 0.00298 -0.00017 0.01071 0.01054 2.03831 R13 2.51349 -0.01857 -0.02934 0.05045 0.02110 2.53459 R14 2.02790 -0.00022 0.00260 -0.00929 -0.00669 2.02121 R15 2.02697 0.00191 -0.00129 0.01062 0.00934 2.03631 A1 2.03366 -0.00159 -0.00444 0.03089 0.00203 2.03569 A2 2.12131 0.00112 0.00572 0.00068 -0.01724 2.10407 A3 2.11813 0.00163 0.00209 0.01769 -0.00385 2.11429 A4 2.09042 -0.00080 -0.00189 -0.01353 -0.01204 2.07838 A5 2.17474 0.00129 -0.00273 0.00714 0.00776 2.18251 A6 2.01665 -0.00038 -0.00422 0.00587 0.00499 2.02165 A7 1.89660 0.00282 -0.00447 0.03172 0.02727 1.92387 A8 1.91797 0.00006 0.00136 -0.01080 -0.00944 1.90852 A9 1.96539 -0.00314 -0.00362 0.00323 -0.00043 1.96496 A10 1.87459 -0.00053 0.00339 -0.00915 -0.00576 1.86883 A11 1.89868 -0.00044 0.00239 -0.01056 -0.00822 1.89046 A12 1.90828 0.00134 0.00121 -0.00485 -0.00369 1.90460 A13 1.90876 0.00109 0.00063 -0.00269 -0.00200 1.90676 A14 1.89965 0.00004 0.00007 0.00044 0.00048 1.90014 A15 1.96323 -0.00342 -0.00375 -0.00055 -0.00429 1.95894 A16 1.88026 -0.00075 0.00336 -0.01234 -0.00899 1.87127 A17 1.91345 0.00079 -0.00551 0.02229 0.01681 1.93026 A18 1.89659 0.00234 0.00552 -0.00795 -0.00245 1.89413 A19 2.00806 0.00221 -0.00692 0.02325 0.02058 2.02865 A20 2.18301 -0.00160 -0.00976 0.01744 0.01192 2.19494 A21 2.09080 -0.00056 0.00812 -0.04363 -0.03129 2.05952 A22 2.13934 -0.00278 -0.00837 0.02139 0.00395 2.14328 A23 2.10882 0.00293 0.01639 -0.03589 -0.02859 2.08023 A24 2.02515 0.00081 -0.00483 0.04155 0.02757 2.05272 D1 3.05091 0.00424 0.05818 0.13612 0.19130 -3.04097 D2 -0.03197 0.00185 -0.05296 0.14736 0.09211 0.06014 D3 0.06672 -0.00457 0.01460 -0.24860 -0.23171 -0.16499 D4 -3.01615 -0.00696 -0.09654 -0.23736 -0.33090 2.93613 D5 -1.67200 -0.00024 0.06916 -0.11806 -0.04857 -1.72057 D6 0.37458 0.00079 0.07140 -0.11676 -0.04511 0.32947 D7 2.50647 0.00039 0.07143 -0.12853 -0.05683 2.44965 D8 1.52608 -0.00253 -0.03746 -0.10666 -0.14436 1.38172 D9 -2.71053 -0.00149 -0.03522 -0.10536 -0.14089 -2.85142 D10 -0.57863 -0.00189 -0.03519 -0.11713 -0.15261 -0.73125 D11 1.00878 0.00090 0.00156 0.00768 0.00923 1.01801 D12 -1.04116 0.00116 -0.00290 0.02379 0.02087 -1.02029 D13 3.13924 0.00038 -0.00747 0.03383 0.02635 -3.11759 D14 -1.09474 -0.00034 0.00785 -0.02708 -0.01921 -1.11395 D15 3.13850 -0.00008 0.00340 -0.01098 -0.00756 3.13094 D16 1.03572 -0.00086 -0.00117 -0.00094 -0.00209 1.03364 D17 -3.13705 -0.00021 0.00170 -0.00741 -0.00571 3.14042 D18 1.09619 0.00005 -0.00276 0.00869 0.00593 1.10212 D19 -1.00659 -0.00073 -0.00732 0.01874 0.01141 -0.99518 D20 0.71736 0.00132 0.03975 0.06388 0.10440 0.82176 D21 -2.36898 0.00007 -0.06362 0.12765 0.06331 -2.30567 D22 2.84516 0.00096 0.03428 0.07590 0.11089 2.95605 D23 -0.24118 -0.00029 -0.06909 0.13967 0.06981 -0.17137 D24 -1.38719 0.00186 0.03834 0.06909 0.10816 -1.27903 D25 1.80966 0.00061 -0.06503 0.13286 0.06708 1.87673 D26 -3.11789 -0.00160 0.02553 -0.17209 -0.14720 3.01810 D27 -0.13291 0.00605 0.09608 0.04444 0.13891 0.00600 D28 0.08138 -0.00299 -0.08451 -0.10758 -0.19049 -0.10910 D29 3.06637 0.00466 -0.01397 0.10895 0.09562 -3.12120 Item Value Threshold Converged? Maximum Force 0.018572 0.000450 NO RMS Force 0.003573 0.000300 NO Maximum Displacement 0.362974 0.001800 NO RMS Displacement 0.082428 0.001200 NO Predicted change in Energy=-5.097248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.496840 -5.129073 -0.579848 2 1 0 3.332740 -6.186059 -0.665257 3 1 0 3.495670 -4.566164 -1.494496 4 6 0 3.403772 -4.528381 0.591041 5 1 0 3.479901 -3.458410 0.636160 6 6 0 3.143242 -5.228606 1.910902 7 1 0 2.089435 -5.155915 2.173993 8 1 0 3.374350 -6.284004 1.809759 9 6 0 3.976245 -4.636340 3.072268 10 1 0 3.747009 -3.578110 3.174662 11 1 0 5.031107 -4.714294 2.823549 12 6 0 3.736366 -5.358640 4.372080 13 1 0 3.762753 -6.436149 4.330681 14 6 0 3.481316 -4.779965 5.554888 15 1 0 3.209692 -5.337669 6.426200 16 1 0 3.431645 -3.705181 5.614259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073054 0.000000 3 H 1.073987 1.827086 0.000000 4 C 1.319271 2.081161 2.087903 0.000000 5 H 2.066417 3.025792 2.401471 1.073624 0.000000 6 C 2.517692 2.754854 3.487086 1.516649 2.207238 7 H 3.092758 3.266244 3.972797 2.151050 2.679524 8 H 2.656895 2.477303 3.726097 2.137371 3.061447 9 C 3.716257 4.096929 4.592518 2.548699 2.751091 10 H 4.069941 4.660257 4.779170 2.774153 2.555322 11 H 3.756212 4.149977 4.585305 2.768912 2.961107 12 C 4.963030 5.120772 5.924751 3.885384 4.199256 13 H 5.088463 5.020643 6.123795 4.213473 4.753569 14 C 6.144681 6.378823 7.052640 4.970823 5.093172 15 H 7.015032 7.143086 7.963318 5.894208 6.093373 16 H 6.355996 6.752545 7.160992 5.090300 4.984446 6 7 8 9 10 6 C 0.000000 7 H 1.088582 0.000000 8 H 1.085129 1.748215 0.000000 9 C 1.547076 2.153348 2.161251 0.000000 10 H 2.164661 2.497670 3.053473 1.087604 0.000000 11 H 2.159044 3.044730 2.497319 1.086587 1.750172 12 C 2.534976 2.754099 2.748243 1.506244 2.145742 13 H 2.774398 3.015011 2.555201 2.206466 3.083020 14 C 3.687032 3.675475 4.037272 2.535544 2.679650 15 H 4.517104 4.401053 4.715314 3.511171 3.735941 16 H 4.014830 3.967567 4.596502 2.761406 2.463176 11 12 13 14 15 11 H 0.000000 12 C 2.118841 0.000000 13 H 2.616286 1.078627 0.000000 14 C 3.141079 1.341249 2.078662 0.000000 15 H 4.084758 2.120668 2.429760 1.069579 0.000000 16 H 3.371150 2.090404 3.035687 1.077568 1.836717 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 3.065518 -0.164098 0.104583 2 1 0 3.158349 -1.232494 0.141400 3 1 0 3.978694 0.396282 0.030199 4 6 0 1.897500 0.399675 -0.137014 5 1 0 1.847945 1.464931 -0.261285 6 6 0 0.588608 -0.347193 -0.307926 7 1 0 0.361862 -0.472244 -1.365261 8 1 0 0.683541 -1.341007 0.117314 9 6 0 -0.601791 0.379187 0.361975 10 1 0 -0.698045 1.376118 -0.061991 11 1 0 -0.389437 0.499143 1.420836 12 6 0 -1.891321 -0.385406 0.216094 13 1 0 -1.849003 -1.439192 0.442328 14 6 0 -3.065631 0.126754 -0.180942 15 1 0 -3.926104 -0.478478 -0.374013 16 1 0 -3.125103 1.173423 -0.430145 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2450455 1.3016818 1.2670609 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 211.3706125238 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= 9.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\321anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.015345 -0.000269 0.001044 Ang= -1.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722168. 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) = -231.686803131 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0022 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 -0.020789393 0.002804434 0.004867385 2 1 0.006302066 -0.002506869 -0.001891991 3 1 0.009874129 -0.001236934 -0.000151860 4 6 0.000649842 -0.001710069 -0.000056461 5 1 -0.000736067 0.002691638 0.001056203 6 6 0.002725807 -0.002720099 0.000039235 7 1 0.001132117 0.001938403 -0.002086671 8 1 -0.000597512 -0.000363943 -0.000258192 9 6 0.006270280 0.003458727 0.000498016 10 1 0.000349622 -0.002009644 0.001565445 11 1 0.000171125 0.000065379 -0.002639089 12 6 -0.009104455 0.005310755 0.032260862 13 1 0.000197846 0.000888138 -0.002532003 14 6 -0.002724951 -0.002785288 -0.037528914 15 1 0.005932086 -0.001915736 0.002569935 16 1 0.000347459 -0.001908893 0.004288102 ------------------------------------------------------------------- Cartesian Forces: Max 0.037528914 RMS 0.008372664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.030575487 RMS 0.004590173 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 9.25D-04 DEPred=-5.10D-03 R=-1.82D-01 Trust test=-1.82D-01 RLast= 6.50D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00237 0.00237 0.00238 0.00242 Eigenvalues --- 0.00323 0.00410 0.02586 0.03923 0.04022 Eigenvalues --- 0.05221 0.05295 0.05341 0.09107 0.09210 Eigenvalues --- 0.12587 0.12826 0.14596 0.15492 0.15623 Eigenvalues --- 0.16001 0.16005 0.16223 0.20945 0.21413 Eigenvalues --- 0.21880 0.21940 0.24323 0.27615 0.28366 Eigenvalues --- 0.28554 0.35789 0.36979 0.37136 0.37210 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37250 0.51830 RFO step: Lambda=-5.65355819D-03 EMin= 2.05712882D-03 Quartic linear search produced a step of -0.55250. Iteration 1 RMS(Cart)= 0.07706637 RMS(Int)= 0.00846072 Iteration 2 RMS(Cart)= 0.00900864 RMS(Int)= 0.00168496 Iteration 3 RMS(Cart)= 0.00011331 RMS(Int)= 0.00168148 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00168148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02778 0.00166 -0.00054 0.00912 0.00858 2.03636 R2 2.02954 -0.00053 -0.00244 0.00611 0.00366 2.03321 R3 2.49306 -0.00240 -0.01408 0.06488 0.05081 2.54387 R4 2.02886 0.00267 0.00151 0.00900 0.01051 2.03937 R5 2.86605 -0.00411 -0.00383 0.00372 -0.00011 2.86595 R6 2.05712 -0.00147 -0.00196 -0.00054 -0.00250 2.05462 R7 2.05060 0.00025 -0.00041 0.00103 0.00062 2.05121 R8 2.92355 0.00006 -0.00206 0.00090 -0.00115 2.92240 R9 2.05527 -0.00188 -0.00313 -0.00076 -0.00389 2.05138 R10 2.05335 0.00077 -0.00184 0.00733 0.00549 2.05884 R11 2.84639 0.00024 0.00754 0.00266 0.01020 2.85659 R12 2.03831 -0.00079 -0.00582 0.01236 0.00653 2.04484 R13 2.53459 -0.03058 -0.01166 -0.06721 -0.07887 2.45572 R14 2.02121 0.00159 0.00369 0.00296 0.00665 2.02787 R15 2.03631 -0.00168 -0.00516 0.00612 0.00096 2.03727 A1 2.03569 -0.00217 -0.00112 -0.01527 -0.02166 2.01403 A2 2.10407 0.00360 0.00953 0.02244 0.02672 2.13080 A3 2.11429 0.00186 0.00212 0.02314 0.02003 2.13431 A4 2.07838 0.00187 0.00665 -0.00597 0.00131 2.07969 A5 2.18251 -0.00158 -0.00429 0.00827 0.00462 2.18712 A6 2.02165 -0.00024 -0.00276 -0.00483 -0.00694 2.01470 A7 1.92387 -0.00170 -0.01507 0.01435 -0.00075 1.92313 A8 1.90852 0.00086 0.00522 -0.00512 0.00011 1.90863 A9 1.96496 -0.00115 0.00024 -0.01502 -0.01478 1.95018 A10 1.86883 0.00017 0.00318 0.00448 0.00764 1.87647 A11 1.89046 0.00160 0.00454 -0.00075 0.00380 1.89426 A12 1.90460 0.00030 0.00204 0.00300 0.00504 1.90963 A13 1.90676 0.00171 0.00111 0.00154 0.00242 1.90917 A14 1.90014 -0.00084 -0.00027 -0.00336 -0.00351 1.89663 A15 1.95894 -0.00266 0.00237 -0.02025 -0.01796 1.94098 A16 1.87127 -0.00017 0.00497 -0.00086 0.00416 1.87543 A17 1.93026 -0.00091 -0.00929 -0.00389 -0.01331 1.91696 A18 1.89413 0.00298 0.00135 0.02782 0.02923 1.92337 A19 2.02865 -0.00082 -0.01137 0.00807 -0.00431 2.02434 A20 2.19494 -0.00352 -0.00659 -0.01393 -0.02158 2.17336 A21 2.05952 0.00434 0.01729 0.00721 0.02339 2.08290 A22 2.14328 -0.00351 -0.00218 -0.03802 -0.03438 2.10890 A23 2.08023 0.00647 0.01579 0.03880 0.06041 2.14064 A24 2.05272 -0.00221 -0.01523 -0.01211 -0.02151 2.03121 D1 -3.04097 -0.00641 -0.10569 -0.03671 -0.14201 3.10020 D2 0.06014 -0.00496 -0.05089 -0.11569 -0.16656 -0.10641 D3 -0.16499 0.00798 0.12802 0.09657 0.22456 0.05958 D4 2.93613 0.00942 0.18282 0.01759 0.20002 3.13615 D5 -1.72057 -0.00129 0.02684 -0.07318 -0.04648 -1.76705 D6 0.32947 -0.00157 0.02492 -0.06236 -0.03755 0.29192 D7 2.44965 -0.00135 0.03140 -0.07215 -0.04085 2.40879 D8 1.38172 0.00016 0.07976 -0.14990 -0.07005 1.31168 D9 -2.85142 -0.00012 0.07784 -0.13908 -0.06112 -2.91255 D10 -0.73125 0.00010 0.08432 -0.14887 -0.06443 -0.79567 D11 1.01801 -0.00012 -0.00510 0.01409 0.00899 1.02700 D12 -1.02029 -0.00040 -0.01153 0.01615 0.00464 -1.01565 D13 -3.11759 -0.00188 -0.01456 -0.00361 -0.01815 -3.13575 D14 -1.11395 0.00166 0.01061 0.00627 0.01687 -1.09708 D15 3.13094 0.00139 0.00418 0.00833 0.01252 -3.13973 D16 1.03364 -0.00010 0.00115 -0.01142 -0.01028 1.02336 D17 3.14042 0.00042 0.00316 -0.00027 0.00287 -3.13989 D18 1.10212 0.00014 -0.00328 0.00180 -0.00148 1.10065 D19 -0.99518 -0.00134 -0.00630 -0.01796 -0.02427 -1.01945 D20 0.82176 0.00095 -0.05768 0.16223 0.10398 0.92574 D21 -2.30567 0.00010 -0.03498 0.04654 0.01184 -2.29382 D22 2.95605 0.00062 -0.06127 0.14717 0.08558 3.04163 D23 -0.17137 -0.00023 -0.03857 0.03148 -0.00656 -0.17793 D24 -1.27903 0.00167 -0.05976 0.16050 0.10035 -1.17867 D25 1.87673 0.00082 -0.03706 0.04481 0.00822 1.88495 D26 3.01810 0.00607 0.08133 0.15167 0.23340 -3.03168 D27 0.00600 -0.00069 -0.07675 0.25749 0.18151 0.18752 D28 -0.10910 0.00525 0.10524 0.03413 0.13860 0.02950 D29 -3.12120 -0.00152 -0.05283 0.13995 0.08671 -3.03448 Item Value Threshold Converged? Maximum Force 0.030575 0.000450 NO RMS Force 0.004590 0.000300 NO Maximum Displacement 0.359964 0.001800 NO RMS Displacement 0.080571 0.001200 NO Predicted change in Energy=-5.502959D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.455048 -5.123778 -0.584528 2 1 0 3.439729 -6.196517 -0.685545 3 1 0 3.642679 -4.577464 -1.492247 4 6 0 3.359374 -4.516909 0.613259 5 1 0 3.418590 -3.440522 0.663549 6 6 0 3.090727 -5.216754 1.931629 7 1 0 2.047601 -5.097371 2.214053 8 1 0 3.279195 -6.279833 1.819571 9 6 0 3.975296 -4.654968 3.068945 10 1 0 3.785221 -3.592168 3.181792 11 1 0 5.021260 -4.771777 2.787333 12 6 0 3.703809 -5.366051 4.374976 13 1 0 3.769171 -6.445858 4.349409 14 6 0 3.487386 -4.767857 5.508138 15 1 0 3.400177 -5.329212 6.418533 16 1 0 3.316820 -3.705922 5.581974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077593 0.000000 3 H 1.075927 1.820244 0.000000 4 C 1.346157 2.124719 2.125343 0.000000 5 H 2.095800 3.068551 2.447511 1.079187 0.000000 6 C 2.544095 2.816262 3.526509 1.516593 2.206926 7 H 3.132676 3.399089 4.068321 2.149471 2.651193 8 H 2.673402 2.511636 3.741433 2.137643 3.068795 9 C 3.719988 4.093825 4.573961 2.535512 2.751497 10 H 4.079217 4.675284 4.778887 2.762943 2.549306 11 H 3.734484 4.073327 4.500338 2.748349 2.975105 12 C 4.971646 5.135006 5.920297 3.871718 4.190908 13 H 5.117647 5.051877 6.134480 4.224642 4.768702 14 C 6.103139 6.356496 7.004695 4.902979 5.023604 15 H 7.006289 7.156934 7.950118 5.861972 6.057007 16 H 6.328915 6.745365 7.135150 5.034644 4.926632 6 7 8 9 10 6 C 0.000000 7 H 1.087258 0.000000 8 H 1.085455 1.752329 0.000000 9 C 1.546465 2.154663 2.164643 0.000000 10 H 2.164372 2.494289 3.055364 1.085544 0.000000 11 H 2.158052 3.045867 2.499116 1.089490 1.753530 12 C 2.523511 2.735837 2.746887 1.511642 2.139387 13 H 2.795826 3.056463 2.582193 2.211190 3.083364 14 C 3.626329 3.610063 3.991859 2.490073 2.623516 15 H 4.498968 4.422767 4.697740 3.464838 3.693518 16 H 3.957114 3.858748 4.558739 2.765789 2.448104 11 12 13 14 15 11 H 0.000000 12 C 2.146963 0.000000 13 H 2.609665 1.082085 0.000000 14 C 3.123390 1.299512 2.058578 0.000000 15 H 4.015502 2.066319 2.379985 1.073100 0.000000 16 H 3.442555 2.088691 3.038270 1.078077 1.828072 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 3.069616 -0.169427 0.087008 2 1 0 3.171715 -1.231775 0.235999 3 1 0 3.969190 0.404441 0.225066 4 6 0 1.876051 0.408858 -0.143485 5 1 0 1.822957 1.481685 -0.247730 6 6 0 0.569311 -0.331480 -0.354167 7 1 0 0.326990 -0.370949 -1.413342 8 1 0 0.674632 -1.353780 -0.004851 9 6 0 -0.601354 0.348964 0.392890 10 1 0 -0.707401 1.370745 0.041998 11 1 0 -0.359953 0.391398 1.454452 12 6 0 -1.895649 -0.402831 0.181547 13 1 0 -1.872030 -1.460594 0.408458 14 6 0 -3.020006 0.149250 -0.164514 15 1 0 -3.926093 -0.424512 -0.201203 16 1 0 -3.087818 1.173332 -0.494526 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9333681 1.3143517 1.2814461 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 211.7588118413 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= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\321anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999302 -0.037314 -0.000663 0.001405 Ang= -4.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999762 -0.021794 -0.000349 0.000340 Ang= -2.50 deg. Keep R1 ints in memory in canonical form, NReq=4722127. 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) = -231.688038813 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0021 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 0.007464639 0.012183253 0.031179642 2 1 -0.003541507 0.002133315 0.001892873 3 1 -0.002372612 0.001356516 0.002880102 4 6 -0.005656836 -0.013911674 -0.031451800 5 1 0.000018057 -0.001705167 -0.000716091 6 6 0.003586952 -0.000347674 -0.005822788 7 1 0.000660412 0.001279573 -0.001261124 8 1 -0.000895745 0.000021995 0.000343454 9 6 -0.005590376 -0.002186058 -0.002047805 10 1 0.000409310 -0.000251830 0.000506072 11 1 -0.002125198 -0.001186609 0.002180475 12 6 0.014884001 -0.010171882 -0.019061794 13 1 0.002541920 0.003734020 -0.001079431 14 6 -0.013347424 0.009480090 0.020605444 15 1 -0.003070261 0.001190605 0.001400278 16 1 0.007034668 -0.001618473 0.000452493 ------------------------------------------------------------------- Cartesian Forces: Max 0.031451800 RMS 0.009130363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.038945504 RMS 0.005982164 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 DE= -3.11D-04 DEPred=-5.50D-03 R= 5.64D-02 Trust test= 5.64D-02 RLast= 6.99D-01 DXMaxT set to 3.57D-01 ITU= -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00237 0.00237 0.00241 0.00245 Eigenvalues --- 0.00254 0.00705 0.02616 0.04055 0.04128 Eigenvalues --- 0.04702 0.05305 0.05355 0.08965 0.09043 Eigenvalues --- 0.12185 0.12668 0.14311 0.15155 0.15795 Eigenvalues --- 0.15999 0.16014 0.16100 0.21372 0.21643 Eigenvalues --- 0.21899 0.21943 0.27461 0.28107 0.28472 Eigenvalues --- 0.35759 0.35973 0.37089 0.37193 0.37225 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.44483 0.47684 RFO step: Lambda=-2.59002113D-03 EMin= 2.20500171D-03 Quartic linear search produced a step of -0.48178. Iteration 1 RMS(Cart)= 0.03958226 RMS(Int)= 0.00177348 Iteration 2 RMS(Cart)= 0.00226108 RMS(Int)= 0.00065247 Iteration 3 RMS(Cart)= 0.00000903 RMS(Int)= 0.00065242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03636 -0.00225 -0.00460 0.00005 -0.00455 2.03180 R2 2.03321 -0.00215 -0.00390 -0.00108 -0.00498 2.02823 R3 2.54387 -0.03895 -0.03675 -0.02044 -0.05720 2.48667 R4 2.03937 -0.00173 -0.00375 0.00054 -0.00321 2.03616 R5 2.86595 -0.00399 -0.00329 -0.00694 -0.01023 2.85572 R6 2.05462 -0.00082 -0.00050 -0.00043 -0.00094 2.05368 R7 2.05121 -0.00021 -0.00066 0.00000 -0.00066 2.05056 R8 2.92240 0.00223 -0.00124 0.00200 0.00076 2.92315 R9 2.05138 -0.00027 -0.00085 -0.00077 -0.00162 2.04976 R10 2.05884 -0.00248 -0.00425 -0.00006 -0.00431 2.05453 R11 2.85659 -0.00067 0.00166 -0.00387 -0.00221 2.85438 R12 2.04484 -0.00355 -0.00823 -0.00099 -0.00922 2.03562 R13 2.45572 0.02531 0.02783 -0.00068 0.02715 2.48287 R14 2.02787 0.00081 0.00002 0.00059 0.00060 2.02847 R15 2.03727 -0.00268 -0.00496 -0.00114 -0.00610 2.03117 A1 2.01403 0.00325 0.00945 0.00369 0.01058 2.02461 A2 2.13080 -0.00086 -0.00457 0.00634 -0.00080 2.13000 A3 2.13431 -0.00204 -0.00779 0.00383 -0.00653 2.12778 A4 2.07969 0.00060 0.00517 0.00175 0.00760 2.08729 A5 2.18712 -0.00245 -0.00596 -0.00256 -0.00785 2.17928 A6 2.01470 0.00191 0.00094 0.00017 0.00179 2.01650 A7 1.92313 -0.00182 -0.01278 0.00036 -0.01243 1.91070 A8 1.90863 0.00026 0.00450 0.00077 0.00530 1.91393 A9 1.95018 0.00149 0.00733 -0.00382 0.00352 1.95370 A10 1.87647 0.00026 -0.00091 0.00053 -0.00037 1.87610 A11 1.89426 0.00047 0.00213 0.00034 0.00242 1.89669 A12 1.90963 -0.00070 -0.00065 0.00199 0.00139 1.91102 A13 1.90917 -0.00104 -0.00020 0.00153 0.00136 1.91053 A14 1.89663 -0.00029 0.00146 -0.00112 0.00029 1.89692 A15 1.94098 0.00464 0.01072 0.00016 0.01088 1.95186 A16 1.87543 0.00086 0.00233 -0.00076 0.00159 1.87702 A17 1.91696 -0.00130 -0.00169 -0.00377 -0.00542 1.91154 A18 1.92337 -0.00298 -0.01290 0.00395 -0.00895 1.91441 A19 2.02434 -0.00271 -0.00784 -0.00325 -0.01040 2.01393 A20 2.17336 0.00245 0.00465 0.00220 0.00753 2.18089 A21 2.08290 0.00039 0.00381 0.00085 0.00534 2.08824 A22 2.10890 0.00307 0.01466 -0.00052 0.01559 2.12449 A23 2.14064 -0.00152 -0.01533 0.00532 -0.00856 2.13208 A24 2.03121 -0.00133 -0.00292 -0.00403 -0.00550 2.02571 D1 3.10020 0.00218 -0.02375 0.10086 0.07711 -3.10587 D2 -0.10641 0.00343 0.03587 0.08853 0.12430 0.01789 D3 0.05958 -0.00230 0.00344 -0.07196 -0.06843 -0.00885 D4 3.13615 -0.00105 0.06306 -0.08430 -0.02124 3.11491 D5 -1.76705 -0.00091 0.04579 -0.14056 -0.09477 -1.86182 D6 0.29192 -0.00152 0.03982 -0.13923 -0.09942 0.19250 D7 2.40879 -0.00124 0.04706 -0.13869 -0.09169 2.31710 D8 1.31168 0.00026 0.10330 -0.15243 -0.04908 1.26259 D9 -2.91255 -0.00034 0.09733 -0.15110 -0.05373 -2.96628 D10 -0.79567 -0.00007 0.10456 -0.15056 -0.04601 -0.84168 D11 1.02700 -0.00073 -0.00878 0.00261 -0.00617 1.02083 D12 -1.01565 -0.00101 -0.01229 0.00330 -0.00900 -1.02465 D13 -3.13575 -0.00004 -0.00395 -0.00099 -0.00493 -3.14068 D14 -1.09708 0.00029 0.00113 0.00438 0.00551 -1.09157 D15 -3.13973 0.00001 -0.00239 0.00507 0.00268 -3.13705 D16 1.02336 0.00098 0.00596 0.00078 0.00675 1.03011 D17 -3.13989 0.00009 0.00137 0.00244 0.00381 -3.13609 D18 1.10065 -0.00019 -0.00215 0.00313 0.00097 1.10162 D19 -1.01945 0.00079 0.00620 -0.00116 0.00504 -1.01441 D20 0.92574 -0.00071 -0.10040 0.12162 0.02120 0.94694 D21 -2.29382 0.00126 -0.03621 0.11870 0.08259 -2.21124 D22 3.04163 0.00016 -0.09466 0.12112 0.02640 3.06804 D23 -0.17793 0.00213 -0.03047 0.11820 0.08779 -0.09014 D24 -1.17867 -0.00139 -0.10046 0.12028 0.01973 -1.15894 D25 1.88495 0.00057 -0.03627 0.11736 0.08112 1.96606 D26 -3.03168 -0.00328 -0.04153 -0.02167 -0.06308 -3.09477 D27 0.18752 -0.00675 -0.15437 -0.03375 -0.18806 -0.00054 D28 0.02950 -0.00138 0.02500 -0.02485 0.00008 0.02958 D29 -3.03448 -0.00485 -0.08784 -0.03693 -0.12490 3.12381 Item Value Threshold Converged? Maximum Force 0.038946 0.000450 NO RMS Force 0.005982 0.000300 NO Maximum Displacement 0.138582 0.001800 NO RMS Displacement 0.039453 0.001200 NO Predicted change in Energy=-3.626849D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.499436 -5.119726 -0.546429 2 1 0 3.455017 -6.189759 -0.641687 3 1 0 3.649573 -4.572083 -1.457201 4 6 0 3.330815 -4.514193 0.609626 5 1 0 3.350454 -3.437812 0.654354 6 6 0 3.082092 -5.216415 1.924420 7 1 0 2.042994 -5.085126 2.214408 8 1 0 3.256290 -6.281138 1.808319 9 6 0 3.984718 -4.665788 3.053521 10 1 0 3.806182 -3.602581 3.172950 11 1 0 5.024275 -4.792802 2.761608 12 6 0 3.735068 -5.370136 4.366191 13 1 0 3.816561 -6.443859 4.337035 14 6 0 3.453400 -4.770289 5.500706 15 1 0 3.326843 -5.320308 6.413773 16 1 0 3.378365 -3.700945 5.579250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075183 0.000000 3 H 1.073294 1.822029 0.000000 4 C 1.315889 2.094930 2.092064 0.000000 5 H 2.071934 3.043661 2.415515 1.077489 0.000000 6 C 2.507712 2.769725 3.488919 1.511179 2.201934 7 H 3.121640 3.372136 4.040423 2.135363 2.618561 8 H 2.636823 2.459750 3.706637 2.136472 3.070017 9 C 3.660764 4.032075 4.524126 2.534402 2.768793 10 H 4.028597 4.622582 4.733155 2.761818 2.564792 11 H 3.657201 3.999560 4.442620 2.752536 3.013003 12 C 4.924638 5.082229 5.878443 3.873995 4.202325 13 H 5.069725 4.998295 6.091354 4.225297 4.776579 14 C 6.057398 6.304276 6.963494 4.899314 5.027248 15 H 6.965230 7.109985 7.913042 5.859860 6.059311 16 H 6.289001 6.700755 7.095356 5.035950 4.931999 6 7 8 9 10 6 C 0.000000 7 H 1.086762 0.000000 8 H 1.085108 1.751410 0.000000 9 C 1.546866 2.156443 2.165754 0.000000 10 H 2.165085 2.495110 3.056021 1.084688 0.000000 11 H 2.156944 3.045146 2.499935 1.087210 1.752021 12 C 2.532243 2.752183 2.757147 1.510475 2.133807 13 H 2.804777 3.081759 2.595146 2.199369 3.070515 14 C 3.623082 3.590003 3.994401 2.506379 2.628013 15 H 4.497220 4.397527 4.705144 3.486042 3.699093 16 H 3.967645 3.875736 4.570800 2.770901 2.446014 11 12 13 14 15 11 H 0.000000 12 C 2.137769 0.000000 13 H 2.581963 1.077206 0.000000 14 C 3.157660 1.313880 2.070472 0.000000 15 H 4.061755 2.088474 2.411438 1.073419 0.000000 16 H 3.440970 2.094027 3.042809 1.074847 1.822476 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 3.029393 -0.168219 0.114294 2 1 0 3.124878 -1.235632 0.201080 3 1 0 3.934928 0.396165 0.230208 4 6 0 1.880773 0.409411 -0.166029 5 1 0 1.836672 1.480327 -0.276373 6 6 0 0.574780 -0.321420 -0.375628 7 1 0 0.321973 -0.315719 -1.432562 8 1 0 0.683350 -1.357455 -0.071816 9 6 0 -0.584950 0.329381 0.414485 10 1 0 -0.696694 1.363385 0.106432 11 1 0 -0.330231 0.327985 1.471434 12 6 0 -1.888790 -0.403665 0.204296 13 1 0 -1.863834 -1.459943 0.414121 14 6 0 -3.011883 0.154919 -0.186760 15 1 0 -3.920550 -0.409023 -0.279075 16 1 0 -3.086430 1.207469 -0.391400 --------------------------------------------------------------------- Rotational constants (GHZ): 17.5704065 1.3267342 1.2968006 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 212.3708110302 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= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\321anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.012050 -0.000132 0.000575 Ang= -1.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722225. 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) = -231.691558575 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 -0.002462986 -0.000527253 -0.001209609 2 1 0.001865749 0.000214335 0.000843587 3 1 0.000821331 0.000403414 0.000232290 4 6 -0.000498143 0.000066962 0.000236678 5 1 0.000218917 -0.000324143 0.000063333 6 6 -0.000783632 -0.000353262 -0.001385643 7 1 0.000355041 0.000571268 0.000573927 8 1 -0.000480333 0.000009833 -0.000000530 9 6 -0.000279718 0.000404565 0.001075765 10 1 0.000330799 0.000388231 -0.000269162 11 1 -0.000595078 -0.000591272 0.000135872 12 6 0.002014567 -0.001357730 -0.003037218 13 1 0.000213344 0.000079633 0.000147458 14 6 0.002077811 0.001444670 0.003653797 15 1 -0.001977516 -0.000245534 -0.000310177 16 1 -0.000820155 -0.000183717 -0.000750368 ------------------------------------------------------------------- Cartesian Forces: Max 0.003653797 RMS 0.001116354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002857144 RMS 0.000674559 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -3.52D-03 DEPred=-3.63D-03 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 6.0000D-01 1.1410D+00 Trust test= 9.70D-01 RLast= 3.80D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00237 0.00237 0.00237 0.00244 Eigenvalues --- 0.00331 0.00842 0.02569 0.04027 0.04077 Eigenvalues --- 0.04925 0.05304 0.05343 0.09083 0.09148 Eigenvalues --- 0.12587 0.12806 0.15135 0.15575 0.15891 Eigenvalues --- 0.16008 0.16037 0.16308 0.21404 0.21731 Eigenvalues --- 0.21904 0.21969 0.27437 0.28370 0.28471 Eigenvalues --- 0.35767 0.36481 0.37106 0.37206 0.37221 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37243 Eigenvalues --- 0.41176 0.52092 RFO step: Lambda=-3.21137401D-03 EMin= 1.70150005D-03 Quartic linear search produced a step of 0.00878. Iteration 1 RMS(Cart)= 0.10554915 RMS(Int)= 0.02360235 Iteration 2 RMS(Cart)= 0.02720932 RMS(Int)= 0.00556884 Iteration 3 RMS(Cart)= 0.00108413 RMS(Int)= 0.00545223 Iteration 4 RMS(Cart)= 0.00000687 RMS(Int)= 0.00545222 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00545222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03180 -0.00037 -0.00004 -0.00514 -0.00518 2.02663 R2 2.02823 0.00012 -0.00004 -0.00480 -0.00485 2.02338 R3 2.48667 0.00010 -0.00050 -0.04977 -0.05027 2.43640 R4 2.03616 -0.00032 -0.00003 -0.00360 -0.00363 2.03253 R5 2.85572 -0.00023 -0.00009 -0.01270 -0.01279 2.84293 R6 2.05368 -0.00012 -0.00001 -0.00143 -0.00144 2.05224 R7 2.05056 -0.00009 -0.00001 -0.00107 -0.00108 2.04948 R8 2.92315 0.00101 0.00001 0.00377 0.00378 2.92693 R9 2.04976 0.00030 -0.00001 -0.00145 -0.00147 2.04830 R10 2.05453 -0.00054 -0.00004 -0.00534 -0.00538 2.04915 R11 2.85438 -0.00038 -0.00002 -0.00513 -0.00515 2.84923 R12 2.03562 -0.00007 -0.00008 -0.00950 -0.00958 2.02604 R13 2.48287 0.00286 0.00024 0.02043 0.02067 2.50354 R14 2.02847 0.00010 0.00001 0.00059 0.00060 2.02906 R15 2.03117 -0.00018 -0.00005 -0.00672 -0.00677 2.02440 A1 2.02461 0.00063 0.00009 0.01649 -0.00222 2.02239 A2 2.13000 -0.00034 -0.00001 0.00113 -0.01680 2.11320 A3 2.12778 -0.00020 -0.00006 -0.00438 -0.02237 2.10541 A4 2.08729 -0.00004 0.00007 0.00886 0.00838 2.09567 A5 2.17928 0.00020 -0.00007 -0.00881 -0.00941 2.16986 A6 2.01650 -0.00015 0.00002 0.00084 0.00033 2.01682 A7 1.91070 0.00025 -0.00011 -0.00800 -0.00811 1.90258 A8 1.91393 0.00011 0.00005 0.00597 0.00602 1.91995 A9 1.95370 -0.00013 0.00003 -0.00050 -0.00048 1.95322 A10 1.87610 0.00006 0.00000 0.00089 0.00090 1.87700 A11 1.89669 -0.00022 0.00002 0.00057 0.00058 1.89726 A12 1.91102 -0.00007 0.00001 0.00106 0.00106 1.91208 A13 1.91053 -0.00023 0.00001 0.00171 0.00172 1.91225 A14 1.89692 0.00007 0.00000 -0.00159 -0.00157 1.89535 A15 1.95186 -0.00002 0.00010 0.00752 0.00762 1.95948 A16 1.87702 0.00007 0.00001 0.00244 0.00244 1.87946 A17 1.91154 0.00042 -0.00005 -0.00186 -0.00194 1.90960 A18 1.91441 -0.00032 -0.00008 -0.00838 -0.00846 1.90595 A19 2.01393 0.00020 -0.00009 -0.01070 -0.01184 2.00210 A20 2.18089 -0.00019 0.00007 0.00659 0.00560 2.18650 A21 2.08824 0.00000 0.00005 0.00532 0.00429 2.09253 A22 2.12449 0.00039 0.00014 0.01966 0.00206 2.12655 A23 2.13208 -0.00070 -0.00008 -0.00740 -0.02523 2.10685 A24 2.02571 0.00041 -0.00005 0.00185 -0.01677 2.00894 D1 -3.10587 -0.00192 0.00068 -0.29156 -0.28854 2.88877 D2 0.01789 -0.00145 0.00109 -0.22853 -0.22493 -0.20704 D3 -0.00885 0.00047 -0.00060 0.07979 0.07668 0.06783 D4 3.11491 0.00095 -0.00019 0.14282 0.14029 -3.02798 D5 -1.86182 -0.00098 -0.00083 -0.17481 -0.17557 -2.03739 D6 0.19250 -0.00069 -0.00087 -0.17494 -0.17576 0.01674 D7 2.31710 -0.00079 -0.00080 -0.16979 -0.17053 2.14656 D8 1.26259 -0.00052 -0.00043 -0.11399 -0.11447 1.14812 D9 -2.96628 -0.00023 -0.00047 -0.11411 -0.11466 -3.08094 D10 -0.84168 -0.00033 -0.00040 -0.10896 -0.10944 -0.95111 D11 1.02083 -0.00008 -0.00005 -0.00401 -0.00407 1.01676 D12 -1.02465 -0.00008 -0.00008 -0.00698 -0.00706 -1.03171 D13 -3.14068 0.00028 -0.00004 -0.00021 -0.00025 -3.14093 D14 -1.09157 -0.00017 0.00005 0.00595 0.00599 -1.08557 D15 -3.13705 -0.00017 0.00002 0.00297 0.00300 -3.13405 D16 1.03011 0.00019 0.00006 0.00974 0.00981 1.03992 D17 -3.13609 -0.00008 0.00003 0.00396 0.00399 -3.13210 D18 1.10162 -0.00008 0.00001 0.00098 0.00099 1.10261 D19 -1.01441 0.00028 0.00004 0.00775 0.00780 -1.00661 D20 0.94694 0.00002 0.00019 0.05052 0.05086 0.99780 D21 -2.21124 0.00064 0.00072 0.13637 0.13693 -2.07431 D22 3.06804 0.00001 0.00023 0.05638 0.05677 3.12480 D23 -0.09014 0.00063 0.00077 0.14223 0.14283 0.05269 D24 -1.15894 0.00015 0.00017 0.05330 0.05364 -1.10530 D25 1.96606 0.00077 0.00071 0.13914 0.13971 2.10577 D26 -3.09477 -0.00205 -0.00055 -0.34618 -0.34459 2.84382 D27 -0.00054 0.00050 -0.00165 0.02499 0.02080 0.02026 D28 0.02958 -0.00141 0.00000 -0.25709 -0.25455 -0.22496 D29 3.12381 0.00115 -0.00110 0.11409 0.11085 -3.04853 Item Value Threshold Converged? Maximum Force 0.002857 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.478781 0.001800 NO RMS Displacement 0.123055 0.001200 NO Predicted change in Energy=-2.444203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.455413 -5.119610 -0.486787 2 1 0 3.708377 -6.161702 -0.500613 3 1 0 3.690615 -4.569858 -1.374995 4 6 0 3.221550 -4.506198 0.622848 5 1 0 3.199785 -3.431199 0.650225 6 6 0 3.022068 -5.193265 1.946253 7 1 0 2.014356 -4.995163 2.299333 8 1 0 3.121186 -6.266521 1.825764 9 6 0 4.028897 -4.696207 3.013122 10 1 0 3.923339 -3.625005 3.140597 11 1 0 5.034471 -4.887872 2.655444 12 6 0 3.836676 -5.380448 4.342848 13 1 0 3.907799 -6.449750 4.311109 14 6 0 3.523232 -4.772967 5.477686 15 1 0 3.138984 -5.313419 6.322180 16 1 0 3.365334 -3.713777 5.505829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072444 0.000000 3 H 1.070729 1.816267 0.000000 4 C 1.289285 2.059091 2.053156 0.000000 5 H 2.051554 3.006450 2.374652 1.075568 0.000000 6 C 2.472427 2.719567 3.444746 1.504412 2.194573 7 H 3.139203 3.474222 4.060962 2.122971 2.563354 8 H 2.602883 2.401627 3.667120 2.134435 3.070361 9 C 3.571767 3.820569 4.402949 2.530083 2.805522 10 H 3.951039 4.442910 4.619250 2.758272 2.600585 11 H 3.524307 3.652652 4.260459 2.750236 3.083646 12 C 4.851677 4.907742 5.776860 3.870541 4.223821 13 H 4.999373 4.824460 5.992740 4.225115 4.797396 14 C 5.974923 6.140271 6.857733 4.871512 5.020891 15 H 6.819071 6.898863 7.752656 5.756806 5.976415 16 H 6.155967 6.495180 6.941499 4.948950 4.866636 6 7 8 9 10 6 C 0.000000 7 H 1.085999 0.000000 8 H 1.084536 1.750912 0.000000 9 C 1.548865 2.158066 2.167866 0.000000 10 H 2.167530 2.495852 3.057751 1.083912 0.000000 11 H 2.155454 3.042930 2.499940 1.084365 1.750662 12 C 2.538166 2.765004 2.762745 1.507749 2.129436 13 H 2.820605 3.122210 2.613288 2.185028 3.057699 14 C 3.591495 3.525338 3.965965 2.517075 2.634367 15 H 4.379138 4.189198 4.596355 3.481776 3.686249 16 H 3.870051 3.707925 4.485420 2.760267 2.431784 11 12 13 14 15 11 H 0.000000 12 C 2.127128 0.000000 13 H 2.539701 1.072135 0.000000 14 C 3.203451 1.324817 2.078556 0.000000 15 H 4.149568 2.099768 2.434488 1.073735 0.000000 16 H 3.505597 2.086260 3.034333 1.071264 1.810116 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 2.969952 -0.195396 0.098078 2 1 0 2.963612 -1.239069 0.344740 3 1 0 3.847979 0.346875 0.383512 4 6 0 1.878262 0.426947 -0.190296 5 1 0 1.859029 1.502220 -0.206596 6 6 0 0.562878 -0.249890 -0.463992 7 1 0 0.265000 -0.043296 -1.487701 8 1 0 0.671002 -1.324520 -0.365507 9 6 0 -0.552625 0.248303 0.488079 10 1 0 -0.667397 1.320966 0.382780 11 1 0 -0.250000 0.048129 1.509937 12 6 0 -1.874688 -0.425710 0.221318 13 1 0 -1.853678 -1.495613 0.287171 14 6 0 -2.987365 0.191356 -0.147898 15 1 0 -3.813780 -0.341009 -0.579790 16 1 0 -3.000249 1.251649 -0.300277 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5081974 1.3553395 1.3348287 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 213.4753130633 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\321anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998097 -0.061630 -0.000643 0.002024 Ang= -7.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722418. 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) = -231.683924693 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0012 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 0.032817273 -0.011931627 -0.026902804 2 1 -0.011692087 -0.005092237 -0.004254365 3 1 -0.005965097 -0.000929828 -0.005715704 4 6 -0.007191626 0.016729330 0.032957398 5 1 -0.005922771 0.001214853 -0.000341028 6 6 -0.002921965 -0.000606196 0.005015239 7 1 0.000041075 -0.000492258 0.001742900 8 1 -0.000219415 -0.000245771 -0.000349729 9 6 0.008444994 0.003546936 0.003289475 10 1 0.000245041 0.000974598 -0.000899403 11 1 0.001071221 0.000484566 -0.002655787 12 6 -0.005491079 0.003618085 0.007951375 13 1 -0.000483076 -0.004000156 0.001282485 14 6 -0.020832633 -0.005346566 -0.017765553 15 1 0.013394537 -0.001891740 0.004894517 16 1 0.004705608 0.003968012 0.001750984 ------------------------------------------------------------------- Cartesian Forces: Max 0.032957398 RMS 0.010145189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043026805 RMS 0.006506901 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 10 9 DE= 7.63D-03 DEPred=-2.44D-03 R=-3.12D+00 Trust test=-3.12D+00 RLast= 7.47D-01 DXMaxT set to 3.00D-01 ITU= -1 1 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.00237 0.00237 0.00243 0.00270 Eigenvalues --- 0.00643 0.02509 0.04011 0.04062 0.04727 Eigenvalues --- 0.05256 0.05294 0.05341 0.09108 0.09163 Eigenvalues --- 0.12629 0.12757 0.14927 0.15476 0.15858 Eigenvalues --- 0.16012 0.16043 0.16238 0.21411 0.21735 Eigenvalues --- 0.21877 0.22032 0.27350 0.28329 0.28442 Eigenvalues --- 0.35717 0.36570 0.37110 0.37187 0.37223 Eigenvalues --- 0.37229 0.37230 0.37230 0.37231 0.37237 Eigenvalues --- 0.45595 0.55329 RFO step: Lambda=-1.02504782D-03 EMin= 1.96716463D-03 Quartic linear search produced a step of -0.85064. Iteration 1 RMS(Cart)= 0.04654657 RMS(Int)= 0.01353339 Iteration 2 RMS(Cart)= 0.01509817 RMS(Int)= 0.00066119 Iteration 3 RMS(Cart)= 0.00051624 RMS(Int)= 0.00040719 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00040719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02663 0.00225 0.00440 -0.00060 0.00380 2.03043 R2 2.02338 0.00295 0.00412 0.00077 0.00490 2.02828 R3 2.43640 0.04303 0.04277 0.01062 0.05339 2.48978 R4 2.03253 0.00133 0.00309 -0.00068 0.00241 2.03494 R5 2.84293 0.00401 0.01088 -0.00116 0.00972 2.85265 R6 2.05224 0.00044 0.00123 -0.00023 0.00100 2.05324 R7 2.04948 0.00026 0.00092 -0.00017 0.00075 2.05023 R8 2.92693 -0.00036 -0.00321 0.00384 0.00063 2.92756 R9 2.04830 0.00083 0.00125 0.00092 0.00217 2.05047 R10 2.04915 0.00178 0.00457 -0.00111 0.00346 2.05262 R11 2.84923 0.00110 0.00438 -0.00239 0.00199 2.85122 R12 2.02604 0.00392 0.00815 0.00037 0.00852 2.03456 R13 2.50354 -0.01038 -0.01758 0.00421 -0.01337 2.49017 R14 2.02906 0.00001 -0.00051 0.00015 -0.00036 2.02870 R15 2.02440 0.00328 0.00576 0.00011 0.00587 2.03026 A1 2.02239 -0.00280 0.00189 0.00109 0.00480 2.02719 A2 2.11320 0.00396 0.01429 0.00018 0.01628 2.12948 A3 2.10541 0.00385 0.01903 0.00025 0.02110 2.12651 A4 2.09567 -0.00074 -0.00713 0.00001 -0.00688 2.08879 A5 2.16986 0.00301 0.00801 0.00146 0.00972 2.17958 A6 2.01682 -0.00220 -0.00028 -0.00199 -0.00202 2.01480 A7 1.90258 0.00187 0.00690 0.00375 0.01065 1.91324 A8 1.91995 0.00002 -0.00512 0.00114 -0.00399 1.91596 A9 1.95322 -0.00168 0.00041 -0.00202 -0.00161 1.95162 A10 1.87700 -0.00033 -0.00077 0.00080 0.00002 1.87702 A11 1.89726 -0.00059 -0.00049 -0.00285 -0.00333 1.89393 A12 1.91208 0.00076 -0.00090 -0.00072 -0.00163 1.91045 A13 1.91225 0.00107 -0.00146 -0.00036 -0.00180 1.91045 A14 1.89535 0.00043 0.00134 -0.00223 -0.00089 1.89445 A15 1.95948 -0.00594 -0.00648 -0.00335 -0.00983 1.94965 A16 1.87946 -0.00100 -0.00208 0.00077 -0.00133 1.87813 A17 1.90960 0.00223 0.00165 0.00633 0.00797 1.91757 A18 1.90595 0.00340 0.00720 -0.00107 0.00610 1.91205 A19 2.00210 0.00252 0.01007 0.00189 0.01251 2.01460 A20 2.18650 -0.00147 -0.00477 -0.00148 -0.00570 2.18080 A21 2.09253 -0.00092 -0.00365 -0.00181 -0.00491 2.08762 A22 2.12655 0.00128 -0.00175 0.00556 0.00352 2.13007 A23 2.10685 0.00217 0.02146 -0.00175 0.01942 2.12627 A24 2.00894 0.00096 0.01427 0.00374 0.01772 2.02665 D1 2.88877 0.01249 0.24544 -0.02478 0.22070 3.10947 D2 -0.20704 0.01053 0.19133 -0.01018 0.18110 -0.02593 D3 0.06783 -0.00554 -0.06522 -0.03059 -0.09577 -0.02795 D4 -3.02798 -0.00749 -0.11934 -0.01599 -0.13536 3.11984 D5 -2.03739 0.00028 0.14934 -0.19176 -0.04245 -2.07983 D6 0.01674 0.00100 0.14950 -0.18792 -0.03844 -0.02170 D7 2.14656 0.00084 0.14506 -0.18942 -0.04438 2.10219 D8 1.14812 -0.00162 0.09737 -0.17780 -0.08041 1.06771 D9 -3.08094 -0.00090 0.09753 -0.17396 -0.07640 3.12585 D10 -0.95111 -0.00106 0.09309 -0.17546 -0.08234 -1.03345 D11 1.01676 0.00048 0.00346 0.00037 0.00382 1.02059 D12 -1.03171 0.00084 0.00601 0.00093 0.00694 -1.02477 D13 -3.14093 0.00007 0.00022 0.00592 0.00613 -3.13481 D14 -1.08557 -0.00041 -0.00510 -0.00114 -0.00624 -1.09181 D15 -3.13405 -0.00005 -0.00255 -0.00058 -0.00313 -3.13717 D16 1.03992 -0.00082 -0.00834 0.00441 -0.00394 1.03598 D17 -3.13210 -0.00010 -0.00339 -0.00005 -0.00345 -3.13555 D18 1.10261 0.00026 -0.00084 0.00051 -0.00033 1.10228 D19 -1.00661 -0.00051 -0.00663 0.00549 -0.00114 -1.00775 D20 0.99780 0.00152 -0.04326 0.10900 0.06571 1.06351 D21 -2.07431 -0.00079 -0.11647 0.13244 0.01601 -2.05831 D22 3.12480 0.00046 -0.04829 0.11074 0.06240 -3.09599 D23 0.05269 -0.00185 -0.12150 0.13418 0.01269 0.06538 D24 -1.10530 0.00251 -0.04563 0.11470 0.06905 -1.03625 D25 2.10577 0.00020 -0.11884 0.13814 0.01935 2.12512 D26 2.84382 0.01355 0.29313 0.00207 0.29524 3.13907 D27 0.02026 -0.00336 -0.01769 -0.02721 -0.04485 -0.02460 D28 -0.22496 0.01101 0.21653 0.02650 0.24298 0.01802 D29 -3.04853 -0.00590 -0.09429 -0.00278 -0.09712 3.13754 Item Value Threshold Converged? Maximum Force 0.043027 0.000450 NO RMS Force 0.006507 0.000300 NO Maximum Displacement 0.292346 0.001800 NO RMS Displacement 0.055881 0.001200 NO Predicted change in Energy=-9.673257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.546753 -5.116712 -0.504444 2 1 0 3.666873 -6.183349 -0.552561 3 1 0 3.683749 -4.583232 -1.425666 4 6 0 3.252800 -4.497055 0.620508 5 1 0 3.170263 -3.423442 0.632028 6 6 0 3.019460 -5.179616 1.946563 7 1 0 2.010502 -4.971153 2.291652 8 1 0 3.108750 -6.254242 1.827019 9 6 0 4.018726 -4.695693 3.026978 10 1 0 3.925127 -3.621803 3.150901 11 1 0 5.027747 -4.899776 2.680492 12 6 0 3.789315 -5.386336 4.348668 13 1 0 3.904816 -6.456704 4.337135 14 6 0 3.447485 -4.780341 5.467761 15 1 0 3.293687 -5.319348 6.383356 16 1 0 3.326031 -3.714161 5.520451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074457 0.000000 3 H 1.073321 1.822902 0.000000 4 C 1.317536 2.095503 2.092838 0.000000 5 H 2.073759 3.044168 2.417206 1.076843 0.000000 6 C 2.507873 2.769881 3.488392 1.509556 2.198839 7 H 3.193651 3.507496 4.094959 2.135602 2.548491 8 H 2.630882 2.445184 3.701737 2.136381 3.073307 9 C 3.587612 3.892302 4.466643 2.533219 2.841531 10 H 3.967300 4.510415 4.682689 2.760612 2.637023 11 H 3.519123 3.735260 4.332097 2.748846 3.134647 12 C 4.866644 4.967118 5.830870 3.870122 4.248481 13 H 5.036336 4.903108 6.063715 4.251902 4.844385 14 C 5.982493 6.185534 6.900290 4.859425 5.030143 15 H 6.895426 6.999479 7.853333 5.821362 6.057018 16 H 6.189930 6.564642 7.009407 4.962633 4.899537 6 7 8 9 10 6 C 0.000000 7 H 1.086526 0.000000 8 H 1.084935 1.751671 0.000000 9 C 1.549197 2.156281 2.167264 0.000000 10 H 2.167360 2.494964 3.057592 1.085061 0.000000 11 H 2.156428 3.043035 2.499109 1.086198 1.752219 12 C 2.530913 2.750976 2.752298 1.508801 2.136976 13 H 2.851254 3.159002 2.641098 2.197873 3.073147 14 C 3.569518 3.491274 3.942350 2.508167 2.634045 15 H 4.447456 4.302307 4.654937 3.489971 3.705286 16 H 3.874819 3.706182 4.487835 2.767786 2.445856 11 12 13 14 15 11 H 0.000000 12 C 2.133838 0.000000 13 H 2.535639 1.076644 0.000000 14 C 3.206300 1.317743 2.073079 0.000000 15 H 4.110256 2.095255 2.419520 1.073544 0.000000 16 H 3.516659 2.093771 3.042495 1.074369 1.822712 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 2.983968 -0.204087 0.137035 2 1 0 3.018839 -1.274969 0.217371 3 1 0 3.903858 0.314818 0.328237 4 6 0 1.875776 0.437241 -0.173625 5 1 0 1.876144 1.513295 -0.214822 6 6 0 0.553675 -0.223018 -0.481631 7 1 0 0.247814 0.027416 -1.493694 8 1 0 0.660996 -1.301385 -0.429777 9 6 0 -0.558894 0.232515 0.495453 10 1 0 -0.670438 1.310356 0.439108 11 1 0 -0.251604 -0.013557 1.507800 12 6 0 -1.876845 -0.436011 0.191218 13 1 0 -1.878391 -1.510092 0.265457 14 6 0 -2.977526 0.193449 -0.167567 15 1 0 -3.891219 -0.330386 -0.375556 16 1 0 -3.016922 1.263971 -0.249421 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4355519 1.3485715 1.3280592 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 212.7545917203 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\321anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996931 -0.078243 -0.001074 0.002155 Ang= -8.98 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.017040 -0.000464 0.000107 Ang= -1.95 deg. Keep R1 ints in memory in canonical form, NReq=4722238. 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) = -231.692356449 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 0.000551683 0.001102305 0.001471668 2 1 -0.001491672 -0.000261872 0.000138688 3 1 0.001029280 0.000336139 0.000248386 4 6 0.000364756 -0.001022017 -0.001146430 5 1 -0.001329363 0.000019209 -0.000438819 6 6 -0.000242787 -0.000929133 -0.000640334 7 1 0.000474723 0.000178198 0.000128608 8 1 -0.000115291 -0.000031013 0.000048740 9 6 0.001616941 0.001019182 0.000935334 10 1 0.000076721 -0.000075439 -0.000029919 11 1 -0.000270177 0.000011704 -0.000490419 12 6 -0.002177194 0.000525033 0.001801700 13 1 0.000426249 -0.000248468 0.000127888 14 6 0.001996541 -0.000402915 -0.001302739 15 1 -0.000417741 -0.000438702 -0.000515240 16 1 -0.000492668 0.000217788 -0.000337111 ------------------------------------------------------------------- Cartesian Forces: Max 0.002177194 RMS 0.000836219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002398841 RMS 0.000555857 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 9 11 DE= -7.98D-04 DEPred=-9.67D-04 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 6.14D-01 DXNew= 5.0454D-01 1.8425D+00 Trust test= 8.25D-01 RLast= 6.14D-01 DXMaxT set to 5.05D-01 ITU= 1 -1 1 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00071 0.00237 0.00237 0.00238 0.00595 Eigenvalues --- 0.00796 0.02481 0.04031 0.04110 0.04464 Eigenvalues --- 0.05129 0.05312 0.05349 0.09038 0.09079 Eigenvalues --- 0.12635 0.12763 0.15086 0.15532 0.15879 Eigenvalues --- 0.16027 0.16044 0.16249 0.21417 0.21752 Eigenvalues --- 0.21862 0.22021 0.27381 0.28270 0.28432 Eigenvalues --- 0.35756 0.36628 0.37093 0.37194 0.37223 Eigenvalues --- 0.37229 0.37230 0.37231 0.37232 0.37251 Eigenvalues --- 0.45926 0.57370 RFO step: Lambda=-1.36511889D-03 EMin= 7.14256302D-04 Quartic linear search produced a step of 0.09093. Iteration 1 RMS(Cart)= 0.09822978 RMS(Int)= 0.00620941 Iteration 2 RMS(Cart)= 0.00891419 RMS(Int)= 0.00083999 Iteration 3 RMS(Cart)= 0.00008499 RMS(Int)= 0.00083643 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03043 0.00009 -0.00012 -0.00125 -0.00137 2.02906 R2 2.02828 0.00009 0.00000 0.00022 0.00023 2.02851 R3 2.48978 -0.00212 0.00028 0.00979 0.01007 2.49985 R4 2.03494 0.00012 -0.00011 -0.00129 -0.00140 2.03354 R5 2.85265 -0.00030 -0.00028 -0.00315 -0.00343 2.84922 R6 2.05324 -0.00037 -0.00004 -0.00134 -0.00138 2.05186 R7 2.05023 0.00002 -0.00003 -0.00067 -0.00070 2.04953 R8 2.92756 0.00081 0.00040 0.00564 0.00604 2.93360 R9 2.05047 -0.00008 0.00006 0.00022 0.00028 2.05075 R10 2.05262 -0.00010 -0.00017 -0.00215 -0.00233 2.05029 R11 2.85122 0.00006 -0.00029 -0.00342 -0.00371 2.84751 R12 2.03456 0.00029 -0.00010 -0.00051 -0.00061 2.03396 R13 2.49017 -0.00240 0.00066 -0.00308 -0.00241 2.48776 R14 2.02870 -0.00016 0.00002 -0.00084 -0.00082 2.02789 R15 2.03026 0.00026 -0.00008 -0.00015 -0.00023 2.03003 A1 2.02719 0.00045 0.00023 0.00602 0.00622 2.03341 A2 2.12948 -0.00045 -0.00005 -0.00390 -0.00398 2.12550 A3 2.12651 0.00000 -0.00012 -0.00212 -0.00227 2.12424 A4 2.08879 -0.00007 0.00014 0.00218 0.00215 2.09094 A5 2.17958 -0.00016 0.00003 -0.00252 -0.00265 2.17692 A6 2.01480 0.00023 -0.00015 0.00017 -0.00015 2.01465 A7 1.91324 0.00024 0.00023 0.00468 0.00488 1.91812 A8 1.91596 0.00027 0.00018 0.00341 0.00359 1.91955 A9 1.95162 -0.00060 -0.00019 -0.00614 -0.00633 1.94528 A10 1.87702 -0.00002 0.00008 0.00181 0.00188 1.87890 A11 1.89393 -0.00002 -0.00025 -0.00402 -0.00427 1.88966 A12 1.91045 0.00015 -0.00005 0.00049 0.00045 1.91089 A13 1.91045 0.00025 -0.00001 -0.00005 -0.00004 1.91041 A14 1.89445 -0.00011 -0.00022 -0.00336 -0.00358 1.89087 A15 1.94965 -0.00090 -0.00020 -0.00752 -0.00772 1.94193 A16 1.87813 -0.00010 0.00010 0.00155 0.00163 1.87976 A17 1.91757 0.00022 0.00055 0.00566 0.00620 1.92378 A18 1.91205 0.00067 -0.00021 0.00394 0.00369 1.91574 A19 2.01460 0.00025 0.00006 -0.00001 0.00003 2.01464 A20 2.18080 -0.00043 -0.00001 0.00089 0.00086 2.18166 A21 2.08762 0.00018 -0.00006 -0.00076 -0.00084 2.08678 A22 2.13007 -0.00055 0.00051 0.00395 0.00050 2.13057 A23 2.12627 0.00005 -0.00053 -0.00855 -0.01303 2.11324 A24 2.02665 0.00052 0.00009 0.00760 0.00369 2.03035 D1 3.10947 0.00122 -0.00617 0.19363 0.18745 -2.98627 D2 -0.02593 0.00128 -0.00398 0.22620 0.22223 0.19629 D3 -0.02795 0.00090 -0.00174 0.19444 0.19269 0.16475 D4 3.11984 0.00097 0.00045 0.22700 0.22747 -2.93588 D5 -2.07983 -0.00036 -0.01982 -0.18276 -0.20258 -2.28242 D6 -0.02170 -0.00008 -0.01948 -0.17574 -0.19519 -0.21689 D7 2.10219 -0.00011 -0.01954 -0.17687 -0.19639 1.90579 D8 1.06771 -0.00029 -0.01772 -0.15143 -0.16918 0.89854 D9 3.12585 -0.00001 -0.01737 -0.14441 -0.16179 2.96407 D10 -1.03345 -0.00004 -0.01744 -0.14554 -0.16299 -1.19644 D11 1.02059 -0.00003 -0.00002 -0.00352 -0.00354 1.01705 D12 -1.02477 0.00001 -0.00001 -0.00343 -0.00343 -1.02820 D13 -3.13481 -0.00018 0.00053 -0.00138 -0.00085 -3.13565 D14 -1.09181 0.00007 -0.00002 -0.00279 -0.00282 -1.09464 D15 -3.13717 0.00011 -0.00001 -0.00270 -0.00271 -3.13989 D16 1.03598 -0.00008 0.00053 -0.00065 -0.00013 1.03585 D17 -3.13555 0.00002 0.00005 -0.00295 -0.00290 -3.13844 D18 1.10228 0.00006 0.00006 -0.00286 -0.00279 1.09949 D19 -1.00775 -0.00013 0.00061 -0.00081 -0.00021 -1.00796 D20 1.06351 0.00015 0.01060 0.11491 0.12551 1.18902 D21 -2.05831 0.00000 0.01391 0.10828 0.12219 -1.93611 D22 -3.09599 0.00001 0.01083 0.11372 0.12454 -2.97145 D23 0.06538 -0.00013 0.01414 0.10710 0.12122 0.18660 D24 -1.03625 0.00042 0.01116 0.12133 0.13250 -0.90375 D25 2.12512 0.00028 0.01446 0.11470 0.12918 2.25430 D26 3.13907 -0.00041 -0.00449 -0.11282 -0.11707 3.02200 D27 -0.02460 0.00053 -0.00219 0.05679 0.05436 0.02976 D28 0.01802 -0.00056 -0.00105 -0.11972 -0.12053 -0.10251 D29 3.13754 0.00038 0.00125 0.04989 0.05090 -3.09474 Item Value Threshold Converged? Maximum Force 0.002399 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.391772 0.001800 NO RMS Displacement 0.101031 0.001200 NO Predicted change in Energy=-1.002148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.587229 -5.109964 -0.456872 2 1 0 3.645895 -6.180519 -0.514899 3 1 0 3.891066 -4.565470 -1.330650 4 6 0 3.172300 -4.493203 0.637389 5 1 0 2.988661 -3.433085 0.616804 6 6 0 2.972123 -5.159130 1.975208 7 1 0 1.997067 -4.898507 2.375572 8 1 0 3.003291 -6.237210 1.860937 9 6 0 4.052552 -4.715318 2.997770 10 1 0 4.018840 -3.636893 3.114155 11 1 0 5.027533 -4.973674 2.597997 12 6 0 3.853349 -5.389568 4.330534 13 1 0 4.033213 -6.450682 4.343146 14 6 0 3.469203 -4.782731 5.433830 15 1 0 3.238025 -5.324152 6.331040 16 1 0 3.241738 -3.732853 5.438878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073731 0.000000 3 H 1.073441 1.825908 0.000000 4 C 1.322863 2.097402 2.096431 0.000000 5 H 2.079179 3.043206 2.426768 1.076103 0.000000 6 C 2.509141 2.774498 3.482181 1.507743 2.196535 7 H 3.255161 3.566092 4.175431 2.136990 2.494792 8 H 2.642709 2.461859 3.710672 2.137099 3.067767 9 C 3.508108 3.827666 4.334022 2.528947 2.906025 10 H 3.886961 4.447377 4.542562 2.753955 2.709164 11 H 3.380130 3.613242 4.110043 2.741665 3.233502 12 C 4.802943 4.913946 5.720976 3.860909 4.285709 13 H 5.003659 4.880943 5.980483 4.278495 4.907402 14 C 5.900965 6.113298 6.781103 4.814335 5.025555 15 H 6.800263 6.911339 7.726807 5.754343 6.024185 16 H 6.064295 6.449951 6.851378 4.861816 4.838007 6 7 8 9 10 6 C 0.000000 7 H 1.085795 0.000000 8 H 1.084567 1.751988 0.000000 9 C 1.552395 2.155391 2.170137 0.000000 10 H 2.170259 2.494944 3.059992 1.085211 0.000000 11 H 2.155683 3.039547 2.497466 1.084967 1.752388 12 C 2.525316 2.740219 2.745907 1.506836 2.139821 13 H 2.898473 3.229006 2.695862 2.195882 3.070510 14 C 3.514375 3.396105 3.885634 2.505839 2.644983 15 H 4.367060 4.167359 4.568435 3.484943 3.715490 16 H 3.755525 3.505966 4.373823 2.753483 2.453045 11 12 13 14 15 11 H 0.000000 12 C 2.133860 0.000000 13 H 2.493144 1.076323 0.000000 14 C 3.241419 1.316466 2.071173 0.000000 15 H 4.154610 2.094022 2.419322 1.073111 0.000000 16 H 3.577611 2.084994 3.035400 1.074248 1.824335 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 2.934583 -0.246138 0.139354 2 1 0 2.976212 -1.301252 -0.055327 3 1 0 3.801970 0.191342 0.596002 4 6 0 1.866621 0.475641 -0.158069 5 1 0 1.908589 1.548388 -0.084248 6 6 0 0.529746 -0.093878 -0.560192 7 1 0 0.173686 0.398753 -1.459907 8 1 0 0.628612 -1.151064 -0.781253 9 6 0 -0.531002 0.104843 0.555717 10 1 0 -0.631870 1.163014 0.774310 11 1 0 -0.175500 -0.385554 1.455874 12 6 0 -1.862975 -0.473104 0.152754 13 1 0 -1.896834 -1.546105 0.075331 14 6 0 -2.941372 0.231963 -0.117475 15 1 0 -3.835150 -0.219180 -0.503734 16 1 0 -2.923323 1.305697 -0.089584 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3512484 1.3771439 1.3624976 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 213.2903873872 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= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\321anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995227 -0.097559 -0.001308 0.001672 Ang= -11.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722376. 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) = -231.689510563 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 -0.002296362 0.004650174 0.006837417 2 1 0.006594363 -0.000435472 0.002315936 3 1 -0.007447539 -0.000441131 -0.002866537 4 6 0.004779059 -0.003384476 -0.005965130 5 1 0.006374860 0.001745319 0.001169344 6 6 -0.009396705 -0.002059809 -0.001290313 7 1 0.000223961 -0.000641804 0.001206021 8 1 0.000474397 -0.000281313 0.000324561 9 6 0.002891352 0.001751502 -0.001365459 10 1 -0.000261833 -0.000399787 0.000066010 11 1 0.000227218 0.000453945 -0.000760083 12 6 0.001905690 -0.001280735 0.002254383 13 1 -0.000794396 -0.000688295 -0.000342583 14 6 -0.011663993 -0.000727380 -0.005289322 15 1 0.005510678 0.000447538 0.001762929 16 1 0.002879249 0.001291725 0.001942825 ------------------------------------------------------------------- Cartesian Forces: Max 0.011663993 RMS 0.003639842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007947642 RMS 0.002229987 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 DE= 2.85D-03 DEPred=-1.00D-03 R=-2.84D+00 Trust test=-2.84D+00 RLast= 7.09D-01 DXMaxT set to 2.52D-01 ITU= -1 1 -1 1 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00237 0.00238 0.00241 0.00634 Eigenvalues --- 0.02477 0.03512 0.04114 0.04256 0.04523 Eigenvalues --- 0.04659 0.05329 0.05374 0.08945 0.09042 Eigenvalues --- 0.12576 0.12705 0.15000 0.15507 0.15879 Eigenvalues --- 0.15993 0.16033 0.16282 0.21415 0.21682 Eigenvalues --- 0.21956 0.22006 0.27395 0.28259 0.28391 Eigenvalues --- 0.35755 0.36606 0.37082 0.37195 0.37223 Eigenvalues --- 0.37228 0.37230 0.37231 0.37233 0.37242 Eigenvalues --- 0.45183 0.53066 RFO step: Lambda=-1.78435596D-04 EMin= 1.68458437D-03 Quartic linear search produced a step of -0.83903. Iteration 1 RMS(Cart)= 0.06188135 RMS(Int)= 0.00311695 Iteration 2 RMS(Cart)= 0.00347333 RMS(Int)= 0.00008581 Iteration 3 RMS(Cart)= 0.00000861 RMS(Int)= 0.00008545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02906 0.00067 0.00115 0.00064 0.00179 2.03085 R2 2.02851 0.00000 -0.00019 0.00055 0.00036 2.02887 R3 2.49985 -0.00795 -0.00845 -0.00880 -0.01725 2.48260 R4 2.03354 0.00061 0.00117 0.00068 0.00185 2.03539 R5 2.84922 0.00068 0.00287 -0.00048 0.00239 2.85161 R6 2.05186 0.00009 0.00116 -0.00099 0.00017 2.05202 R7 2.04953 0.00026 0.00058 0.00017 0.00075 2.05029 R8 2.93360 -0.00041 -0.00507 0.00346 -0.00160 2.93200 R9 2.05075 -0.00038 -0.00024 -0.00015 -0.00039 2.05036 R10 2.05029 0.00038 0.00195 -0.00019 0.00177 2.05206 R11 2.84751 0.00100 0.00311 0.00095 0.00407 2.85157 R12 2.03396 0.00054 0.00051 0.00153 0.00203 2.03599 R13 2.48776 0.00009 0.00203 0.00002 0.00204 2.48980 R14 2.02789 0.00006 0.00069 -0.00014 0.00054 2.02843 R15 2.03003 0.00066 0.00019 0.00120 0.00139 2.03142 A1 2.03341 -0.00019 -0.00522 0.00242 -0.00285 2.03056 A2 2.12550 -0.00018 0.00334 -0.00296 0.00033 2.12583 A3 2.12424 0.00038 0.00190 0.00066 0.00251 2.12675 A4 2.09094 -0.00062 -0.00181 -0.00178 -0.00346 2.08749 A5 2.17692 0.00001 0.00223 -0.00021 0.00215 2.17907 A6 2.01465 0.00063 0.00012 0.00115 0.00140 2.01606 A7 1.91812 0.00220 -0.00410 0.00424 0.00016 1.91828 A8 1.91955 0.00117 -0.00301 0.00261 -0.00039 1.91916 A9 1.94528 -0.00379 0.00532 -0.00620 -0.00088 1.94440 A10 1.87890 -0.00050 -0.00158 0.00203 0.00047 1.87937 A11 1.88966 0.00040 0.00358 -0.00227 0.00130 1.89096 A12 1.91089 0.00061 -0.00037 -0.00021 -0.00059 1.91031 A13 1.91041 0.00042 0.00003 -0.00049 -0.00047 1.90994 A14 1.89087 -0.00005 0.00301 -0.00225 0.00075 1.89163 A15 1.94193 -0.00136 0.00648 -0.00551 0.00097 1.94290 A16 1.87976 -0.00021 -0.00137 0.00096 -0.00038 1.87937 A17 1.92378 0.00016 -0.00521 0.00099 -0.00421 1.91957 A18 1.91574 0.00109 -0.00310 0.00645 0.00338 1.91912 A19 2.01464 0.00032 -0.00003 0.00148 0.00131 2.01595 A20 2.18166 -0.00089 -0.00072 -0.00228 -0.00313 2.17852 A21 2.08678 0.00057 0.00070 0.00128 0.00184 2.08862 A22 2.13057 -0.00042 -0.00042 -0.00386 -0.00392 2.12665 A23 2.11324 0.00194 0.01093 0.00257 0.01386 2.12710 A24 2.03035 -0.00053 -0.00310 0.00184 -0.00090 2.02944 D1 -2.98627 -0.00578 -0.15728 -0.00559 -0.16286 3.13406 D2 0.19629 -0.00625 -0.18645 0.02058 -0.16588 0.03041 D3 0.16475 -0.00666 -0.16167 -0.02009 -0.18176 -0.01701 D4 -2.93588 -0.00713 -0.19085 0.00608 -0.18478 -3.12066 D5 -2.28242 -0.00045 0.16997 -0.09422 0.07576 -2.20666 D6 -0.21689 0.00100 0.16377 -0.08757 0.07619 -0.14070 D7 1.90579 0.00003 0.16478 -0.09018 0.07459 1.98038 D8 0.89854 -0.00087 0.14195 -0.06902 0.07295 0.97148 D9 2.96407 0.00057 0.13574 -0.06236 0.07338 3.03744 D10 -1.19644 -0.00039 0.13675 -0.06498 0.07178 -1.12466 D11 1.01705 0.00055 0.00297 -0.00518 -0.00221 1.01484 D12 -1.02820 0.00060 0.00288 -0.00478 -0.00192 -1.03012 D13 -3.13565 0.00013 0.00071 -0.00791 -0.00719 3.14034 D14 -1.09464 -0.00010 0.00237 -0.00509 -0.00271 -1.09735 D15 -3.13989 -0.00005 0.00228 -0.00470 -0.00242 3.14088 D16 1.03585 -0.00051 0.00011 -0.00782 -0.00770 1.02815 D17 -3.13844 -0.00007 0.00243 -0.00612 -0.00369 3.14105 D18 1.09949 -0.00002 0.00234 -0.00573 -0.00340 1.09610 D19 -1.00796 -0.00049 0.00017 -0.00885 -0.00867 -1.01663 D20 1.18902 0.00002 -0.10531 0.06560 -0.03971 1.14931 D21 -1.93611 -0.00025 -0.10252 0.03162 -0.07090 -2.00702 D22 -2.97145 -0.00025 -0.10449 0.06194 -0.04254 -3.01398 D23 0.18660 -0.00053 -0.10171 0.02797 -0.07373 0.11288 D24 -0.90375 0.00025 -0.11117 0.06769 -0.04350 -0.94725 D25 2.25430 -0.00003 -0.10839 0.03371 -0.07469 2.17961 D26 3.02200 0.00516 0.09823 0.03045 0.12868 -3.13251 D27 0.02976 -0.00288 -0.04561 0.02574 -0.01987 0.00989 D28 -0.10251 0.00487 0.10113 -0.00483 0.09629 -0.00622 D29 -3.09474 -0.00316 -0.04271 -0.00954 -0.05226 3.13618 Item Value Threshold Converged? Maximum Force 0.007948 0.000450 NO RMS Force 0.002230 0.000300 NO Maximum Displacement 0.268919 0.001800 NO RMS Displacement 0.061637 0.001200 NO Predicted change in Energy=-2.053024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.583552 -5.104188 -0.473912 2 1 0 3.732926 -6.167876 -0.508384 3 1 0 3.748760 -4.569953 -1.390418 4 6 0 3.209139 -4.492989 0.627065 5 1 0 3.076586 -3.424098 0.623511 6 6 0 2.983164 -5.171493 1.955851 7 1 0 1.993178 -4.929754 2.330864 8 1 0 3.036014 -6.248467 1.835505 9 6 0 4.028481 -4.717296 3.008614 10 1 0 3.975708 -3.640204 3.128290 11 1 0 5.018735 -4.959426 2.634515 12 6 0 3.799671 -5.395582 4.337004 13 1 0 3.954025 -6.461828 4.346150 14 6 0 3.450993 -4.777539 5.447127 15 1 0 3.308510 -5.307492 6.369641 16 1 0 3.292641 -3.714773 5.479416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074679 0.000000 3 H 1.073631 1.825265 0.000000 4 C 1.313735 2.090178 2.089821 0.000000 5 H 2.069796 3.039784 2.412615 1.077084 0.000000 6 C 2.503746 2.761770 3.485039 1.509007 2.199374 7 H 3.229007 3.552605 4.130310 2.138283 2.521076 8 H 2.634878 2.446630 3.705671 2.138224 3.073701 9 C 3.532087 3.815864 4.410378 2.528519 2.875271 10 H 3.908055 4.435478 4.618946 2.751544 2.670027 11 H 3.426810 3.604369 4.238468 2.742637 3.189563 12 C 4.824576 4.907003 5.786848 3.863553 4.266102 13 H 5.021299 4.868449 6.043967 4.273497 4.884235 14 C 5.931524 6.122143 6.847173 4.834507 5.023868 15 H 6.852095 6.944611 7.807452 5.800902 6.051361 16 H 6.120231 6.485778 6.937867 4.915069 4.869393 6 7 8 9 10 6 C 0.000000 7 H 1.085885 0.000000 8 H 1.084965 1.752681 0.000000 9 C 1.551546 2.155676 2.169253 0.000000 10 H 2.169010 2.495847 3.058979 1.085004 0.000000 11 H 2.156179 3.040901 2.496242 1.085901 1.752731 12 C 2.527210 2.739527 2.751014 1.508988 2.138534 13 H 2.884626 3.202116 2.681717 2.199532 3.073307 14 C 3.544443 3.443760 3.921689 2.506684 2.635500 15 H 4.427854 4.264329 4.638758 3.487577 3.705585 16 H 3.825353 3.616374 4.445621 2.766112 2.449477 11 12 13 14 15 11 H 0.000000 12 C 2.138882 0.000000 13 H 2.514063 1.077400 0.000000 14 C 3.225164 1.317546 2.074132 0.000000 15 H 4.122765 2.092992 2.417375 1.073398 0.000000 16 H 3.552749 2.094589 3.044345 1.074983 1.824693 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 2.950943 -0.221675 0.151130 2 1 0 2.966956 -1.296210 0.143979 3 1 0 3.867195 0.266634 0.424478 4 6 0 1.871982 0.456764 -0.167408 5 1 0 1.893413 1.533324 -0.141552 6 6 0 0.544236 -0.158181 -0.536237 7 1 0 0.208812 0.232135 -1.492422 8 1 0 0.649442 -1.233247 -0.637791 9 6 0 -0.540611 0.156647 0.527382 10 1 0 -0.645149 1.231806 0.629053 11 1 0 -0.206115 -0.234079 1.483743 12 6 0 -1.867855 -0.457675 0.155797 13 1 0 -1.895642 -1.534708 0.151686 14 6 0 -2.956816 0.223932 -0.136613 15 1 0 -3.879855 -0.263358 -0.387076 16 1 0 -2.970330 1.298829 -0.138397 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8730766 1.3653140 1.3482483 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 213.1387396814 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\321anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998542 -0.053963 -0.000709 0.001202 Ang= -6.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999045 0.043687 0.000577 -0.000468 Ang= 5.01 deg. Keep R1 ints in memory in canonical form, NReq=4722294. 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) = -231.692465170 A.U. after 11 cycles NFock= 11 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 0.000062055 -0.001642796 -0.002947805 2 1 0.000072080 -0.000016102 -0.000155779 3 1 0.000198126 -0.000182776 0.000131605 4 6 0.000938388 0.002006982 0.003048982 5 1 -0.000686989 -0.000124237 0.000031085 6 6 -0.001219533 -0.000151836 -0.000776277 7 1 0.000213959 -0.000136276 0.000026817 8 1 0.000066836 0.000115871 0.000049208 9 6 -0.000859361 0.000165750 -0.000007281 10 1 -0.000080596 -0.000175909 0.000001906 11 1 -0.000234840 -0.000043729 0.000266834 12 6 0.002855242 0.001060376 0.002344668 13 1 -0.000872211 0.000257151 -0.000140257 14 6 -0.000547528 -0.000843938 -0.001680958 15 1 -0.000422369 -0.000095741 -0.000141317 16 1 0.000516743 -0.000192793 -0.000051431 ------------------------------------------------------------------- Cartesian Forces: Max 0.003048982 RMS 0.001013533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003442180 RMS 0.000551498 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 11 13 DE= -1.09D-04 DEPred=-2.05D-04 R= 5.30D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 4.2426D-01 9.8921D-01 Trust test= 5.30D-01 RLast= 3.30D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 -1 1 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00237 0.00238 0.00388 0.01130 Eigenvalues --- 0.02470 0.03301 0.04123 0.04281 0.04531 Eigenvalues --- 0.04609 0.05328 0.05371 0.08960 0.09039 Eigenvalues --- 0.12566 0.12706 0.14905 0.15494 0.15877 Eigenvalues --- 0.15974 0.16040 0.16285 0.21354 0.21534 Eigenvalues --- 0.21881 0.22414 0.27353 0.28134 0.28336 Eigenvalues --- 0.35956 0.36545 0.37038 0.37196 0.37220 Eigenvalues --- 0.37225 0.37230 0.37231 0.37233 0.37247 Eigenvalues --- 0.44922 0.56557 RFO step: Lambda=-3.71666373D-04 EMin= 1.06671049D-03 Quartic linear search produced a step of -0.30764. Iteration 1 RMS(Cart)= 0.04330961 RMS(Int)= 0.00128262 Iteration 2 RMS(Cart)= 0.00154896 RMS(Int)= 0.00044433 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00044433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03085 0.00003 -0.00013 0.00131 0.00118 2.03202 R2 2.02887 -0.00017 -0.00018 0.00024 0.00006 2.02893 R3 2.48260 0.00344 0.00221 0.00196 0.00417 2.48677 R4 2.03539 -0.00004 -0.00014 0.00167 0.00153 2.03693 R5 2.85161 0.00001 0.00032 -0.00196 -0.00164 2.84997 R6 2.05202 -0.00022 0.00037 -0.00256 -0.00219 2.04984 R7 2.05029 -0.00012 -0.00002 -0.00027 -0.00028 2.05000 R8 2.93200 0.00068 -0.00137 0.00593 0.00457 2.93656 R9 2.05036 -0.00017 0.00003 -0.00165 -0.00162 2.04874 R10 2.05206 -0.00030 0.00017 -0.00087 -0.00070 2.05136 R11 2.85157 -0.00002 -0.00011 0.00228 0.00217 2.85374 R12 2.03599 -0.00038 -0.00044 0.00073 0.00029 2.03628 R13 2.48980 -0.00199 0.00011 -0.02233 -0.02221 2.46759 R14 2.02843 -0.00002 0.00008 0.00026 0.00034 2.02877 R15 2.03142 -0.00027 -0.00036 0.00045 0.00009 2.03152 A1 2.03056 -0.00021 -0.00104 0.00128 0.00025 2.03081 A2 2.12583 0.00013 0.00112 -0.00245 -0.00132 2.12451 A3 2.12675 0.00008 -0.00008 0.00113 0.00106 2.12781 A4 2.08749 0.00026 0.00040 0.00219 0.00184 2.08933 A5 2.17907 -0.00010 0.00016 -0.00218 -0.00277 2.17630 A6 2.01606 -0.00015 -0.00039 0.00202 0.00088 2.01694 A7 1.91828 0.00019 -0.00155 0.00675 0.00517 1.92345 A8 1.91916 0.00006 -0.00098 0.00502 0.00402 1.92318 A9 1.94440 -0.00024 0.00222 -0.01358 -0.01137 1.93303 A10 1.87937 -0.00003 -0.00072 0.00430 0.00356 1.88293 A11 1.89096 0.00001 0.00091 -0.00251 -0.00159 1.88938 A12 1.91031 0.00002 0.00004 0.00051 0.00056 1.91087 A13 1.90994 -0.00016 0.00016 -0.00002 0.00012 1.91005 A14 1.89163 -0.00011 0.00087 -0.00413 -0.00324 1.88838 A15 1.94290 0.00061 0.00208 -0.01009 -0.00802 1.93488 A16 1.87937 0.00013 -0.00038 0.00291 0.00253 1.88190 A17 1.91957 -0.00016 -0.00061 -0.00161 -0.00225 1.91732 A18 1.91912 -0.00033 -0.00217 0.01332 0.01114 1.93026 A19 2.01595 0.00009 -0.00041 -0.00043 -0.00280 2.01315 A20 2.17852 -0.00005 0.00070 -0.00477 -0.00603 2.17249 A21 2.08862 -0.00004 -0.00031 0.00657 0.00427 2.09289 A22 2.12665 0.00003 0.00105 -0.00851 -0.00746 2.11918 A23 2.12710 -0.00017 -0.00025 0.00693 0.00666 2.13376 A24 2.02944 0.00014 -0.00086 0.00158 0.00072 2.03016 D1 3.13406 0.00020 -0.00757 0.07422 0.06666 -3.08246 D2 0.03041 -0.00025 -0.01733 0.00650 -0.01084 0.01957 D3 -0.01701 0.00040 -0.00336 0.06800 0.06464 0.04763 D4 -3.12066 -0.00005 -0.01313 0.00028 -0.01286 -3.13352 D5 -2.20666 0.00020 0.03902 -0.07856 -0.03957 -2.24623 D6 -0.14070 0.00031 0.03661 -0.06614 -0.02953 -0.17023 D7 1.98038 0.00022 0.03747 -0.07112 -0.03366 1.94672 D8 0.97148 -0.00025 0.02961 -0.14381 -0.11421 0.85727 D9 3.03744 -0.00013 0.02720 -0.13140 -0.10417 2.93327 D10 -1.12466 -0.00023 0.02806 -0.13637 -0.10830 -1.23296 D11 1.01484 0.00003 0.00177 -0.00443 -0.00266 1.01218 D12 -1.03012 0.00002 0.00164 -0.00556 -0.00391 -1.03403 D13 3.14034 0.00012 0.00247 -0.01309 -0.01062 3.12972 D14 -1.09735 -0.00006 0.00170 -0.00270 -0.00101 -1.09836 D15 3.14088 -0.00006 0.00158 -0.00383 -0.00225 3.13862 D16 1.02815 0.00003 0.00241 -0.01137 -0.00897 1.01918 D17 3.14105 -0.00004 0.00203 -0.00670 -0.00467 3.13638 D18 1.09610 -0.00004 0.00190 -0.00783 -0.00592 1.09017 D19 -1.01663 0.00005 0.00273 -0.01537 -0.01263 -1.02927 D20 1.14931 -0.00050 -0.02639 0.00289 -0.02340 1.12591 D21 -2.00702 0.00034 -0.01578 0.11124 0.09532 -1.91170 D22 -3.01398 -0.00040 -0.02523 -0.00494 -0.03004 -3.04402 D23 0.11288 0.00044 -0.01461 0.10341 0.08868 0.20155 D24 -0.94725 -0.00054 -0.02738 0.00577 -0.02147 -0.96872 D25 2.17961 0.00030 -0.01676 0.11413 0.09724 2.27685 D26 -3.13251 -0.00083 -0.00357 -0.08129 -0.08496 3.06571 D27 0.00989 -0.00083 -0.01061 -0.08984 -0.10056 -0.09067 D28 -0.00622 0.00005 0.00746 0.03121 0.03877 0.03255 D29 3.13618 0.00004 0.00042 0.02265 0.02317 -3.12383 Item Value Threshold Converged? Maximum Force 0.003442 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.166879 0.001800 NO RMS Displacement 0.043469 0.001200 NO Predicted change in Energy=-2.381799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.587417 -5.097576 -0.454246 2 1 0 3.759894 -6.158591 -0.482036 3 1 0 3.734398 -4.566467 -1.375695 4 6 0 3.204783 -4.487318 0.647062 5 1 0 2.988277 -3.431617 0.625180 6 6 0 2.989333 -5.168395 1.975293 7 1 0 2.013850 -4.911551 2.374165 8 1 0 3.026503 -6.245766 1.853997 9 6 0 4.067473 -4.724968 3.002807 10 1 0 4.033200 -3.647664 3.119496 11 1 0 5.043042 -4.985150 2.604120 12 6 0 3.844152 -5.392912 4.338655 13 1 0 3.953730 -6.464871 4.342427 14 6 0 3.430777 -4.776792 5.413182 15 1 0 3.222472 -5.312154 6.320137 16 1 0 3.292783 -3.711167 5.446298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075301 0.000000 3 H 1.073661 1.825961 0.000000 4 C 1.315941 2.091928 2.092439 0.000000 5 H 2.073535 3.042648 2.418281 1.077895 0.000000 6 C 2.503073 2.759115 3.485191 1.508139 2.199818 7 H 3.242009 3.572346 4.140147 2.140369 2.489711 8 H 2.638361 2.450002 3.708378 2.140237 3.070974 9 C 3.510057 3.780742 4.394012 2.519970 2.913851 10 H 3.882344 4.398918 4.597849 2.739384 2.712959 11 H 3.388965 3.542286 4.210317 2.730771 3.248342 12 C 4.808850 4.881847 5.774847 3.854446 4.285918 13 H 5.001175 4.838060 6.029010 4.257624 4.893940 14 C 5.878277 6.063933 6.798917 4.780248 4.993021 15 H 6.787598 6.875670 7.748803 5.732753 6.001983 16 H 6.068390 6.430648 6.889569 4.862389 4.838807 6 7 8 9 10 6 C 0.000000 7 H 1.084728 0.000000 8 H 1.084814 1.753901 0.000000 9 C 1.553962 2.155776 2.171683 0.000000 10 H 2.170594 2.496138 3.060238 1.084147 0.000000 11 H 2.155626 3.038799 2.493645 1.085532 1.753357 12 C 2.523213 2.727808 2.751260 1.510136 2.137283 13 H 2.866049 3.170173 2.664590 2.198814 3.072219 14 C 3.488167 3.355811 3.871578 2.493587 2.626564 15 H 4.353469 4.146317 4.566885 3.473254 3.697555 16 H 3.776702 3.537598 4.404512 2.756554 2.442593 11 12 13 14 15 11 H 0.000000 12 C 2.147608 0.000000 13 H 2.529404 1.077552 0.000000 14 C 3.245557 1.305791 2.066303 0.000000 15 H 4.150926 2.078287 2.403088 1.073579 0.000000 16 H 3.572732 2.087857 3.039452 1.075033 1.825294 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 2.933341 -0.231852 0.130503 2 1 0 2.939659 -1.305223 0.066409 3 1 0 3.856195 0.233763 0.420835 4 6 0 1.855696 0.471467 -0.144674 5 1 0 1.900561 1.548211 -0.123043 6 6 0 0.526774 -0.116492 -0.548099 7 1 0 0.167873 0.356562 -1.455868 8 1 0 0.631286 -1.178223 -0.744636 9 6 0 -0.533428 0.102380 0.566739 10 1 0 -0.633444 1.163309 0.766238 11 1 0 -0.174762 -0.373946 1.473852 12 6 0 -1.869484 -0.470878 0.158275 13 1 0 -1.892537 -1.540448 0.029412 14 6 0 -2.919152 0.244308 -0.144705 15 1 0 -3.825319 -0.212337 -0.495286 16 1 0 -2.931999 1.314737 -0.046152 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4322171 1.3843135 1.3688711 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 213.6778231803 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= 9.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\321anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999355 -0.035900 -0.000650 0.000668 Ang= -4.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722318. 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) = -231.691885102 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0016 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 0.000567337 -0.000292904 -0.000346405 2 1 0.001274359 0.000637773 0.000176078 3 1 -0.000439341 -0.000227992 0.000072723 4 6 -0.006575824 -0.000512753 -0.002127277 5 1 0.003475073 -0.000103843 0.000843620 6 6 0.002045357 0.001149583 0.000638027 7 1 -0.000402992 -0.000087025 -0.000279223 8 1 0.000236368 0.000192519 0.000033708 9 6 0.002178464 -0.001166191 0.001197082 10 1 0.000028232 0.000409022 -0.000318011 11 1 -0.000087541 0.000118779 0.000425484 12 6 -0.002004611 -0.006552768 -0.015146820 13 1 0.001914529 0.000592359 0.000770490 14 6 -0.001916707 0.005318901 0.013657854 15 1 0.000338838 0.000924031 0.000855631 16 1 -0.000631539 -0.000399491 -0.000452958 ------------------------------------------------------------------- Cartesian Forces: Max 0.015146820 RMS 0.003475785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015026897 RMS 0.001973932 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 14 13 DE= 5.80D-04 DEPred=-2.38D-04 R=-2.44D+00 Trust test=-2.44D+00 RLast= 3.12D-01 DXMaxT set to 2.12D-01 ITU= -1 1 -1 1 -1 1 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00237 0.00238 0.00423 0.02210 Eigenvalues --- 0.02839 0.03193 0.04170 0.04323 0.04418 Eigenvalues --- 0.04695 0.05332 0.05393 0.08668 0.08940 Eigenvalues --- 0.12459 0.12644 0.14952 0.15601 0.15949 Eigenvalues --- 0.15975 0.16039 0.16536 0.21081 0.21454 Eigenvalues --- 0.21815 0.22322 0.27331 0.27995 0.28480 Eigenvalues --- 0.35758 0.36998 0.37028 0.37194 0.37222 Eigenvalues --- 0.37224 0.37230 0.37232 0.37233 0.37247 Eigenvalues --- 0.51971 0.56444 RFO step: Lambda=-7.04586820D-05 EMin= 1.57368340D-03 Quartic linear search produced a step of -0.78374. Iteration 1 RMS(Cart)= 0.04863464 RMS(Int)= 0.00117737 Iteration 2 RMS(Cart)= 0.00141487 RMS(Int)= 0.00011575 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00011575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03202 -0.00043 -0.00092 -0.00047 -0.00139 2.03063 R2 2.02893 -0.00024 -0.00005 -0.00072 -0.00077 2.02816 R3 2.48677 0.00044 -0.00327 0.00779 0.00453 2.49129 R4 2.03693 -0.00082 -0.00120 -0.00082 -0.00202 2.03491 R5 2.84997 0.00075 0.00129 0.00039 0.00168 2.85165 R6 2.04984 0.00024 0.00171 -0.00007 0.00164 2.05148 R7 2.05000 -0.00019 0.00022 -0.00038 -0.00016 2.04985 R8 2.93656 0.00031 -0.00358 0.00088 -0.00270 2.93386 R9 2.04874 0.00037 0.00127 -0.00016 0.00111 2.04985 R10 2.05136 -0.00026 0.00055 -0.00068 -0.00013 2.05123 R11 2.85374 0.00011 -0.00170 -0.00048 -0.00218 2.85156 R12 2.03628 -0.00039 -0.00022 -0.00150 -0.00172 2.03455 R13 2.46759 0.01503 0.01741 0.00171 0.01912 2.48671 R14 2.02877 0.00020 -0.00027 -0.00009 -0.00036 2.02841 R15 2.03152 -0.00033 -0.00007 -0.00103 -0.00110 2.03041 A1 2.03081 -0.00015 -0.00019 -0.00108 -0.00129 2.02952 A2 2.12451 0.00021 0.00104 0.00122 0.00224 2.12675 A3 2.12781 -0.00005 -0.00083 -0.00007 -0.00091 2.12691 A4 2.08933 -0.00013 -0.00144 0.00139 -0.00003 2.08930 A5 2.17630 0.00032 0.00217 -0.00053 0.00167 2.17797 A6 2.01694 -0.00013 -0.00069 -0.00066 -0.00132 2.01562 A7 1.92345 -0.00077 -0.00405 -0.00063 -0.00469 1.91876 A8 1.92318 -0.00061 -0.00315 -0.00108 -0.00423 1.91895 A9 1.93303 0.00202 0.00891 0.00254 0.01145 1.94448 A10 1.88293 0.00026 -0.00279 -0.00082 -0.00361 1.87931 A11 1.88938 -0.00030 0.00124 0.00080 0.00204 1.89142 A12 1.91087 -0.00065 -0.00044 -0.00088 -0.00131 1.90956 A13 1.91005 -0.00041 -0.00009 -0.00019 -0.00029 1.90977 A14 1.88838 0.00016 0.00254 0.00041 0.00297 1.89135 A15 1.93488 0.00057 0.00628 0.00326 0.00954 1.94442 A16 1.88190 -0.00001 -0.00198 -0.00038 -0.00236 1.87954 A17 1.91732 0.00016 0.00176 0.00016 0.00191 1.91923 A18 1.93026 -0.00049 -0.00873 -0.00335 -0.01209 1.91817 A19 2.01315 -0.00031 0.00219 -0.00020 0.00254 2.01569 A20 2.17249 0.00139 0.00473 0.00118 0.00645 2.17894 A21 2.09289 -0.00090 -0.00335 -0.00170 -0.00450 2.08839 A22 2.11918 0.00162 0.00585 0.00307 0.00892 2.12810 A23 2.13376 -0.00103 -0.00522 -0.00317 -0.00840 2.12536 A24 2.03016 -0.00059 -0.00056 0.00014 -0.00043 2.02973 D1 -3.08246 -0.00203 -0.05224 -0.00855 -0.06082 3.13991 D2 0.01957 -0.00032 0.00850 -0.00222 0.00630 0.02587 D3 0.04763 -0.00123 -0.05066 -0.00139 -0.05208 -0.00444 D4 -3.13352 0.00048 0.01008 0.00494 0.01504 -3.11848 D5 -2.24623 -0.00032 0.03101 0.03842 0.06944 -2.17679 D6 -0.17023 -0.00086 0.02315 0.03634 0.05950 -0.11073 D7 1.94672 -0.00075 0.02638 0.03620 0.06260 2.00932 D8 0.85727 0.00133 0.08951 0.04455 0.13405 0.99132 D9 2.93327 0.00079 0.08164 0.04247 0.12411 3.05738 D10 -1.23296 0.00090 0.08488 0.04233 0.12720 -1.10576 D11 1.01218 -0.00014 0.00208 0.00330 0.00539 1.01757 D12 -1.03403 0.00001 0.00306 0.00362 0.00669 -1.02734 D13 3.12972 0.00016 0.00832 0.00548 0.01381 -3.13966 D14 -1.09836 -0.00024 0.00079 0.00201 0.00280 -1.09556 D15 3.13862 -0.00009 0.00177 0.00233 0.00410 -3.14047 D16 1.01918 0.00006 0.00703 0.00419 0.01122 1.03040 D17 3.13638 -0.00002 0.00366 0.00303 0.00669 -3.14012 D18 1.09017 0.00012 0.00464 0.00335 0.00799 1.09816 D19 -1.02927 0.00028 0.00990 0.00521 0.01511 -1.01416 D20 1.12591 0.00109 0.01834 -0.03106 -0.01274 1.11317 D21 -1.91170 -0.00094 -0.07470 -0.02288 -0.09758 -2.00928 D22 -3.04402 0.00105 0.02354 -0.02907 -0.00553 -3.04955 D23 0.20155 -0.00098 -0.06950 -0.02088 -0.09037 0.11118 D24 -0.96872 0.00084 0.01683 -0.03151 -0.01468 -0.98340 D25 2.27685 -0.00119 -0.07621 -0.02332 -0.09952 2.17734 D26 3.06571 0.00167 0.06659 -0.01650 0.05010 3.11581 D27 -0.09067 0.00175 0.07881 -0.01301 0.06581 -0.02486 D28 0.03255 -0.00049 -0.03039 -0.00806 -0.03845 -0.00590 D29 -3.12383 -0.00041 -0.01816 -0.00457 -0.02274 3.13662 Item Value Threshold Converged? Maximum Force 0.015027 0.000450 NO RMS Force 0.001974 0.000300 NO Maximum Displacement 0.196010 0.001800 NO RMS Displacement 0.048526 0.001200 NO Predicted change in Energy=-9.157410D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.573118 -5.109418 -0.482055 2 1 0 3.709253 -6.174619 -0.520827 3 1 0 3.740632 -4.575258 -1.397744 4 6 0 3.217167 -4.493431 0.627841 5 1 0 3.092001 -3.423902 0.627996 6 6 0 2.992510 -5.173673 1.955984 7 1 0 1.998770 -4.942497 2.326879 8 1 0 3.057286 -6.249826 1.836235 9 6 0 4.029842 -4.708856 3.013453 10 1 0 3.964203 -3.632891 3.134446 11 1 0 5.023482 -4.938989 2.642033 12 6 0 3.806789 -5.391133 4.340771 13 1 0 3.940270 -6.459466 4.340815 14 6 0 3.451258 -4.779345 5.450242 15 1 0 3.282530 -5.315089 6.364942 16 1 0 3.312972 -3.714568 5.489830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074565 0.000000 3 H 1.073254 1.824260 0.000000 4 C 1.318336 2.094750 2.093730 0.000000 5 H 2.074765 3.044213 2.418670 1.076828 0.000000 6 C 2.507044 2.765901 3.487876 1.509027 2.198897 7 H 3.224368 3.543065 4.128167 2.138430 2.527348 8 H 2.634594 2.446724 3.705369 2.137920 3.073580 9 C 3.547903 3.839579 4.422685 2.529425 2.867239 10 H 3.925831 4.459416 4.634520 2.753481 2.662086 11 H 3.448554 3.641107 4.254151 2.741945 3.175288 12 C 4.836694 4.925291 5.796600 3.865148 4.262114 13 H 5.021703 4.875455 6.043273 4.263138 4.870239 14 C 5.942722 6.137346 6.857135 4.836538 5.021987 15 H 6.856246 6.952316 7.811306 5.796009 6.043628 16 H 6.138134 6.506680 6.954304 4.924910 4.875525 6 7 8 9 10 6 C 0.000000 7 H 1.085598 0.000000 8 H 1.084731 1.752226 0.000000 9 C 1.552531 2.156670 2.169400 0.000000 10 H 2.169554 2.496028 3.058790 1.084734 0.000000 11 H 2.156522 3.041087 2.496704 1.085464 1.752265 12 C 2.529337 2.743349 2.751692 1.508983 2.138087 13 H 2.870354 3.182224 2.663931 2.198761 3.073341 14 C 3.546235 3.448439 3.921553 2.505529 2.634461 15 H 4.420749 4.253565 4.629649 3.486900 3.705479 16 H 3.836632 3.638570 4.454398 2.763143 2.445119 11 12 13 14 15 11 H 0.000000 12 C 2.137869 0.000000 13 H 2.524095 1.076639 0.000000 14 C 3.222331 1.315908 2.071900 0.000000 15 H 4.127034 2.092343 2.416467 1.073390 0.000000 16 H 3.540480 2.091665 3.041086 1.074449 1.824395 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 2.960084 -0.217366 0.148393 2 1 0 2.982135 -1.291601 0.163296 3 1 0 3.874623 0.280406 0.408614 4 6 0 1.871060 0.451772 -0.174544 5 1 0 1.887233 1.528477 -0.176675 6 6 0 0.544928 -0.178398 -0.523004 7 1 0 0.214024 0.169855 -1.496526 8 1 0 0.650447 -1.256620 -0.577286 9 6 0 -0.545500 0.181331 0.521943 10 1 0 -0.652231 1.259482 0.575302 11 1 0 -0.214056 -0.165883 1.495503 12 6 0 -1.870889 -0.451057 0.174872 13 1 0 -1.887559 -1.527516 0.185388 14 6 0 -2.959551 0.213857 -0.148112 15 1 0 -3.873073 -0.285366 -0.409683 16 1 0 -2.982341 1.287928 -0.165228 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9510729 1.3616584 1.3441905 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 213.0231500605 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\321anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.016885 0.000124 -0.000361 Ang= 1.94 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998602 0.052842 0.000774 -0.001036 Ang= 6.06 deg. Keep R1 ints in memory in canonical form, NReq=4722238. 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) = -231.692516799 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 -0.000890557 0.001404642 0.002366160 2 1 0.000068903 -0.000021309 0.000175146 3 1 -0.000215401 0.000107102 -0.000071640 4 6 0.001752516 -0.001407830 -0.001996412 5 1 -0.000207399 0.000023952 -0.000200310 6 6 -0.000635763 -0.000235221 -0.000153090 7 1 0.000007675 0.000032657 0.000135961 8 1 0.000009962 -0.000029453 -0.000008051 9 6 0.000602738 0.000181057 0.000156991 10 1 -0.000029466 0.000037351 0.000008626 11 1 0.000070739 -0.000012118 -0.000198351 12 6 -0.000228460 -0.000162970 -0.000260781 13 1 -0.000173434 -0.000266499 -0.000096044 14 6 -0.000384887 0.000216220 0.000074543 15 1 0.000510998 -0.000016889 0.000049071 16 1 -0.000258164 0.000149307 0.000018181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002366160 RMS 0.000635219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003055595 RMS 0.000400672 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 11 14 13 15 DE= -5.16D-05 DEPred=-9.16D-05 R= 5.64D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 3.5676D-01 3.0697D-01 Trust test= 5.64D-01 RLast= 1.02D-01 DXMaxT set to 3.07D-01 ITU= 1 -1 1 -1 1 -1 1 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00237 0.00238 0.00516 0.02227 Eigenvalues --- 0.02826 0.03447 0.04217 0.04248 0.04399 Eigenvalues --- 0.04693 0.05347 0.05369 0.08863 0.09054 Eigenvalues --- 0.12600 0.12717 0.15077 0.15685 0.15937 Eigenvalues --- 0.15993 0.16043 0.16434 0.21377 0.21631 Eigenvalues --- 0.21910 0.22444 0.27360 0.27576 0.28484 Eigenvalues --- 0.36036 0.36990 0.37032 0.37201 0.37224 Eigenvalues --- 0.37225 0.37230 0.37232 0.37246 0.37255 Eigenvalues --- 0.56056 0.64999 RFO step: Lambda=-5.37507359D-05 EMin= 1.88591897D-03 Quartic linear search produced a step of -0.27484. Iteration 1 RMS(Cart)= 0.01110277 RMS(Int)= 0.00012812 Iteration 2 RMS(Cart)= 0.00014806 RMS(Int)= 0.00005019 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03063 0.00002 0.00006 -0.00032 -0.00026 2.03038 R2 2.02816 0.00008 0.00020 -0.00025 -0.00006 2.02810 R3 2.49129 -0.00306 -0.00239 -0.00311 -0.00550 2.48580 R4 2.03491 0.00005 0.00013 -0.00076 -0.00063 2.03428 R5 2.85165 -0.00012 -0.00001 0.00013 0.00012 2.85177 R6 2.05148 0.00005 0.00015 -0.00029 -0.00014 2.05134 R7 2.04985 0.00003 0.00012 -0.00018 -0.00006 2.04978 R8 2.93386 -0.00006 -0.00051 0.00311 0.00259 2.93645 R9 2.04985 0.00004 0.00014 0.00025 0.00039 2.05024 R10 2.05123 0.00014 0.00023 -0.00068 -0.00045 2.05078 R11 2.85156 -0.00007 0.00000 -0.00078 -0.00078 2.85078 R12 2.03455 0.00024 0.00040 -0.00019 0.00020 2.03476 R13 2.48671 0.00032 0.00085 0.00844 0.00929 2.49599 R14 2.02841 -0.00003 0.00000 -0.00042 -0.00042 2.02799 R15 2.03041 0.00018 0.00028 0.00006 0.00033 2.03075 A1 2.02952 0.00018 0.00029 0.00132 0.00158 2.03111 A2 2.12675 -0.00014 -0.00025 -0.00132 -0.00160 2.12516 A3 2.12691 -0.00004 -0.00004 0.00003 -0.00003 2.12687 A4 2.08930 -0.00016 -0.00050 -0.00019 -0.00093 2.08838 A5 2.17797 0.00001 0.00030 0.00047 0.00054 2.17850 A6 2.01562 0.00015 0.00012 0.00072 0.00060 2.01622 A7 1.91876 0.00018 -0.00013 0.00245 0.00232 1.92108 A8 1.91895 0.00010 0.00006 0.00000 0.00005 1.91900 A9 1.94448 -0.00034 -0.00002 -0.00018 -0.00020 1.94428 A10 1.87931 -0.00003 0.00002 0.00004 0.00005 1.87936 A11 1.89142 0.00002 -0.00012 -0.00095 -0.00108 1.89034 A12 1.90956 0.00009 0.00021 -0.00137 -0.00117 1.90839 A13 1.90977 0.00009 0.00005 -0.00080 -0.00076 1.90901 A14 1.89135 0.00001 0.00008 -0.00078 -0.00071 1.89064 A15 1.94442 -0.00037 -0.00042 0.00090 0.00049 1.94491 A16 1.87954 -0.00003 -0.00005 -0.00003 -0.00007 1.87947 A17 1.91923 0.00008 0.00009 0.00189 0.00199 1.92122 A18 1.91817 0.00024 0.00026 -0.00126 -0.00100 1.91718 A19 2.01569 0.00002 0.00007 0.00163 0.00172 2.01741 A20 2.17894 -0.00012 -0.00012 0.00058 0.00048 2.17943 A21 2.08839 0.00010 0.00006 -0.00260 -0.00253 2.08587 A22 2.12810 -0.00019 -0.00040 0.00182 0.00142 2.12952 A23 2.12536 0.00016 0.00048 -0.00366 -0.00318 2.12217 A24 2.02973 0.00002 -0.00008 0.00184 0.00176 2.03149 D1 3.13991 0.00004 -0.00161 0.02480 0.02318 -3.12009 D2 0.02587 -0.00022 0.00125 -0.02076 -0.01950 0.00637 D3 -0.00444 -0.00006 -0.00345 0.04049 0.03702 0.03258 D4 -3.11848 -0.00031 -0.00060 -0.00507 -0.00566 -3.12414 D5 -2.17679 0.00001 -0.00821 0.01153 0.00333 -2.17346 D6 -0.11073 0.00015 -0.00824 0.01307 0.00484 -0.10589 D7 2.00932 0.00009 -0.00795 0.01121 0.00327 2.01258 D8 0.99132 -0.00023 -0.00545 -0.03229 -0.03775 0.95357 D9 3.05738 -0.00009 -0.00548 -0.03075 -0.03624 3.02114 D10 -1.10576 -0.00015 -0.00519 -0.03261 -0.03781 -1.14357 D11 1.01757 0.00005 -0.00075 0.00020 -0.00055 1.01702 D12 -1.02734 0.00004 -0.00077 0.00112 0.00035 -1.02698 D13 -3.13966 -0.00003 -0.00088 0.00263 0.00175 -3.13790 D14 -1.09556 0.00003 -0.00049 -0.00211 -0.00260 -1.09817 D15 -3.14047 0.00002 -0.00051 -0.00119 -0.00170 3.14102 D16 1.03040 -0.00005 -0.00062 0.00032 -0.00030 1.03010 D17 -3.14012 0.00000 -0.00055 -0.00086 -0.00141 -3.14153 D18 1.09816 -0.00001 -0.00057 0.00006 -0.00051 1.09766 D19 -1.01416 -0.00008 -0.00068 0.00157 0.00089 -1.01326 D20 1.11317 0.00006 0.00993 -0.00759 0.00233 1.11550 D21 -2.00928 0.00000 0.00062 0.01624 0.01687 -1.99241 D22 -3.04955 -0.00002 0.00978 -0.00671 0.00306 -3.04650 D23 0.11118 -0.00008 0.00047 0.01712 0.01760 0.12878 D24 -0.98340 0.00013 0.00994 -0.00636 0.00357 -0.97983 D25 2.17734 0.00007 0.00063 0.01748 0.01811 2.19544 D26 3.11581 0.00046 0.00958 0.00626 0.01585 3.13166 D27 -0.02486 0.00023 0.00955 0.00513 0.01469 -0.01017 D28 -0.00590 0.00040 -0.00009 0.03098 0.03088 0.02498 D29 3.13662 0.00016 -0.00012 0.02985 0.02972 -3.11685 Item Value Threshold Converged? Maximum Force 0.003056 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.051400 0.001800 NO RMS Displacement 0.011117 0.001200 NO Predicted change in Energy=-3.574183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.570280 -5.108298 -0.480866 2 1 0 3.711506 -6.172860 -0.514935 3 1 0 3.736408 -4.575745 -1.397707 4 6 0 3.224455 -4.490803 0.627941 5 1 0 3.072666 -3.425098 0.618987 6 6 0 2.995417 -5.169018 1.956444 7 1 0 2.004376 -4.931213 2.330140 8 1 0 3.052934 -6.245604 1.837174 9 6 0 4.038440 -4.711862 3.013671 10 1 0 3.981357 -3.635068 3.133472 11 1 0 5.029310 -4.950004 2.640608 12 6 0 3.813368 -5.393234 4.340645 13 1 0 3.941463 -6.462334 4.342118 14 6 0 3.445148 -4.780535 5.451316 15 1 0 3.289183 -5.313046 6.369900 16 1 0 3.285772 -3.718235 5.481935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074429 0.000000 3 H 1.073223 1.825016 0.000000 4 C 1.315427 2.091100 2.091067 0.000000 5 H 2.071342 3.040410 2.414871 1.076497 0.000000 6 C 2.504922 2.761919 3.485882 1.509091 2.199094 7 H 3.222603 3.542658 4.125910 2.140101 2.517472 8 H 2.633330 2.443650 3.704055 2.137988 3.072397 9 C 3.547975 3.833075 4.423801 2.530444 2.884960 10 H 3.924644 4.452424 4.634270 2.753701 2.681872 11 H 3.449265 3.631726 4.256719 2.742116 3.200117 12 C 4.836037 4.918826 5.796801 3.865925 4.274685 13 H 5.023183 4.871102 6.045399 4.265694 4.882756 14 C 5.942548 6.132345 6.858272 4.837106 5.032629 15 H 6.859587 6.951157 7.815328 5.800894 6.056750 16 H 6.129292 6.493757 6.947508 4.915473 4.876433 6 7 8 9 10 6 C 0.000000 7 H 1.085524 0.000000 8 H 1.084698 1.752173 0.000000 9 C 1.553904 2.157022 2.169731 0.000000 10 H 2.170363 2.496756 3.058964 1.084941 0.000000 11 H 2.157028 3.040883 2.496027 1.085225 1.752192 12 C 2.530559 2.743728 2.751756 1.508570 2.139307 13 H 2.873866 3.185073 2.666683 2.199619 3.075036 14 C 3.545039 3.440969 3.919474 2.509745 2.640458 15 H 4.425566 4.256311 4.633690 3.491000 3.710685 16 H 3.823370 3.612077 4.441406 2.765163 2.450721 11 12 13 14 15 11 H 0.000000 12 C 2.136608 0.000000 13 H 2.523031 1.076748 0.000000 14 C 3.230847 1.320823 2.074872 0.000000 15 H 4.131279 2.097397 2.420379 1.073168 0.000000 16 H 3.553916 2.094402 3.042892 1.074625 1.825353 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 2.959247 -0.221516 0.138363 2 1 0 2.975468 -1.295819 0.135694 3 1 0 3.875489 0.268461 0.407122 4 6 0 1.871447 0.455320 -0.159853 5 1 0 1.898621 1.531457 -0.165971 6 6 0 0.544479 -0.163636 -0.525101 7 1 0 0.210768 0.211496 -1.487532 8 1 0 0.648812 -1.240019 -0.609277 9 6 0 -0.545374 0.166704 0.532118 10 1 0 -0.650251 1.243244 0.616733 11 1 0 -0.212293 -0.208729 1.494313 12 6 0 -1.870999 -0.455938 0.170425 13 1 0 -1.889856 -1.532377 0.152887 14 6 0 -2.959884 0.219188 -0.150680 15 1 0 -3.878246 -0.272084 -0.409431 16 1 0 -2.972009 1.293634 -0.166166 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9054413 1.3614678 1.3442722 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 212.9685995238 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\321anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.011054 -0.000037 0.000229 Ang= -1.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722208. 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) = -231.692426713 A.U. after 10 cycles NFock= 10 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 0.001974446 -0.000216717 -0.000076662 2 1 0.000249899 -0.000145357 -0.000136534 3 1 -0.000765673 -0.000121539 -0.000325161 4 6 -0.003555252 -0.000075002 0.000222290 5 1 0.001531794 0.000553761 0.000451031 6 6 0.000769355 -0.000154686 0.000544114 7 1 -0.000007710 0.000163265 -0.000184254 8 1 0.000040992 -0.000078583 -0.000032562 9 6 -0.000292752 0.000208864 -0.000244153 10 1 -0.000033043 -0.000180535 0.000166350 11 1 0.000209524 0.000017886 -0.000200562 12 6 -0.003441481 0.002200849 0.005254850 13 1 0.001238148 0.000009395 0.000106533 14 6 0.001769131 -0.002004194 -0.005728187 15 1 -0.000420404 -0.000322843 -0.000254869 16 1 0.000733024 0.000145437 0.000437776 ------------------------------------------------------------------- Cartesian Forces: Max 0.005728187 RMS 0.001503662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006255329 RMS 0.000829595 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 11 14 13 15 16 DE= 9.01D-05 DEPred=-3.57D-05 R=-2.52D+00 Trust test=-2.52D+00 RLast= 9.99D-02 DXMaxT set to 1.53D-01 ITU= -1 1 -1 1 -1 1 -1 1 -1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00160 0.00237 0.00238 0.02124 0.02332 Eigenvalues --- 0.02723 0.03415 0.04145 0.04260 0.04422 Eigenvalues --- 0.04690 0.05351 0.05375 0.08779 0.09050 Eigenvalues --- 0.12594 0.12759 0.15070 0.15722 0.15938 Eigenvalues --- 0.16016 0.16054 0.16940 0.21338 0.21615 Eigenvalues --- 0.21916 0.22463 0.26856 0.27393 0.28527 Eigenvalues --- 0.36043 0.36934 0.37130 0.37209 0.37223 Eigenvalues --- 0.37226 0.37231 0.37232 0.37246 0.37305 Eigenvalues --- 0.63601 0.73615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-7.81246105D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.22054 0.77946 Iteration 1 RMS(Cart)= 0.00795587 RMS(Int)= 0.00006569 Iteration 2 RMS(Cart)= 0.00009760 RMS(Int)= 0.00001097 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03038 0.00018 0.00020 0.00024 0.00044 2.03082 R2 2.02810 0.00010 0.00004 0.00028 0.00032 2.02842 R3 2.48580 0.00106 0.00428 -0.00338 0.00090 2.48670 R4 2.03428 0.00033 0.00049 0.00041 0.00090 2.03518 R5 2.85177 -0.00021 -0.00009 -0.00020 -0.00029 2.85148 R6 2.05134 -0.00002 0.00011 0.00013 0.00024 2.05158 R7 2.04978 0.00008 0.00005 0.00014 0.00019 2.04997 R8 2.93645 -0.00045 -0.00202 -0.00078 -0.00280 2.93365 R9 2.05024 -0.00016 -0.00030 0.00002 -0.00029 2.04995 R10 2.05078 0.00026 0.00035 0.00046 0.00082 2.05159 R11 2.85078 -0.00016 0.00061 0.00009 0.00070 2.85148 R12 2.03476 0.00014 -0.00016 0.00059 0.00043 2.03519 R13 2.49599 -0.00626 -0.00724 -0.00171 -0.00895 2.48705 R14 2.02799 0.00000 0.00033 0.00012 0.00044 2.02844 R15 2.03075 0.00005 -0.00026 0.00034 0.00008 2.03083 A1 2.03111 -0.00018 -0.00123 -0.00010 -0.00134 2.02976 A2 2.12516 0.00018 0.00125 0.00010 0.00133 2.12649 A3 2.12687 0.00000 0.00003 0.00004 0.00006 2.12693 A4 2.08838 0.00013 0.00072 -0.00043 0.00034 2.08872 A5 2.17850 -0.00009 -0.00042 0.00031 -0.00006 2.17844 A6 2.01622 -0.00003 -0.00047 0.00011 -0.00031 2.01591 A7 1.92108 -0.00014 -0.00181 -0.00037 -0.00218 1.91890 A8 1.91900 0.00007 -0.00004 0.00009 0.00005 1.91906 A9 1.94428 -0.00012 0.00016 -0.00053 -0.00037 1.94391 A10 1.87936 0.00004 -0.00004 0.00041 0.00037 1.87973 A11 1.89034 0.00012 0.00084 0.00004 0.00087 1.89122 A12 1.90839 0.00005 0.00091 0.00040 0.00131 1.90970 A13 1.90901 0.00019 0.00059 0.00006 0.00065 1.90965 A14 1.89064 -0.00001 0.00055 0.00010 0.00065 1.89129 A15 1.94491 -0.00028 -0.00038 -0.00085 -0.00123 1.94368 A16 1.87947 -0.00003 0.00006 0.00030 0.00036 1.87983 A17 1.92122 -0.00009 -0.00155 -0.00066 -0.00220 1.91902 A18 1.91718 0.00023 0.00078 0.00110 0.00188 1.91905 A19 2.01741 0.00001 -0.00134 -0.00030 -0.00165 2.01576 A20 2.17943 -0.00043 -0.00038 -0.00058 -0.00097 2.17846 A21 2.08587 0.00042 0.00197 0.00101 0.00297 2.08884 A22 2.12952 -0.00056 -0.00111 -0.00147 -0.00258 2.12694 A23 2.12217 0.00053 0.00248 0.00199 0.00446 2.12664 A24 2.03149 0.00003 -0.00137 -0.00052 -0.00189 2.02960 D1 -3.12009 -0.00058 -0.01807 -0.00554 -0.02360 3.13949 D2 0.00637 0.00025 0.01520 -0.00644 0.00875 0.01512 D3 0.03258 -0.00113 -0.02886 -0.00921 -0.03807 -0.00549 D4 -3.12414 -0.00030 0.00441 -0.01012 -0.00571 -3.12985 D5 -2.17346 -0.00039 -0.00260 -0.00248 -0.00508 -2.17854 D6 -0.10589 -0.00039 -0.00377 -0.00215 -0.00593 -0.11181 D7 2.01258 -0.00037 -0.00255 -0.00193 -0.00448 2.00810 D8 0.95357 0.00041 0.02942 -0.00336 0.02607 0.97964 D9 3.02114 0.00041 0.02824 -0.00302 0.02522 3.04637 D10 -1.14357 0.00044 0.02947 -0.00281 0.02667 -1.11691 D11 1.01702 0.00000 0.00043 -0.00077 -0.00034 1.01668 D12 -1.02698 -0.00006 -0.00027 -0.00122 -0.00149 -1.02847 D13 -3.13790 -0.00017 -0.00137 -0.00212 -0.00348 -3.14139 D14 -1.09817 0.00018 0.00203 0.00000 0.00203 -1.09613 D15 3.14102 0.00011 0.00132 -0.00045 0.00088 -3.14129 D16 1.03010 0.00001 0.00023 -0.00134 -0.00111 1.02899 D17 -3.14153 0.00005 0.00110 -0.00073 0.00038 -3.14116 D18 1.09766 -0.00002 0.00040 -0.00117 -0.00078 1.09688 D19 -1.01326 -0.00013 -0.00070 -0.00207 -0.00277 -1.01604 D20 1.11550 0.00018 -0.00182 0.00481 0.00299 1.11849 D21 -1.99241 -0.00024 -0.01315 0.00025 -0.01290 -2.00531 D22 -3.04650 0.00018 -0.00238 0.00387 0.00148 -3.04502 D23 0.12878 -0.00024 -0.01372 -0.00070 -0.01441 0.11437 D24 -0.97983 0.00023 -0.00278 0.00451 0.00173 -0.97811 D25 2.19544 -0.00019 -0.01411 -0.00005 -0.01417 2.18128 D26 3.13166 -0.00022 -0.01236 0.00829 -0.00406 3.12760 D27 -0.01017 -0.00050 -0.01145 0.00289 -0.00856 -0.01873 D28 0.02498 -0.00065 -0.02407 0.00359 -0.02049 0.00449 D29 -3.11685 -0.00093 -0.02316 -0.00182 -0.02498 3.14135 Item Value Threshold Converged? Maximum Force 0.006255 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.036215 0.001800 NO RMS Displacement 0.007939 0.001200 NO Predicted change in Energy=-1.099419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.573864 -5.107451 -0.479854 2 1 0 3.717490 -6.171830 -0.516854 3 1 0 3.732623 -4.573990 -1.397673 4 6 0 3.219380 -4.492924 0.628435 5 1 0 3.086966 -3.424126 0.626514 6 6 0 2.993007 -5.173236 1.956147 7 1 0 2.000217 -4.938961 2.327796 8 1 0 3.054672 -6.249581 1.835879 9 6 0 4.032254 -4.711629 3.012980 10 1 0 3.970251 -3.635345 3.133538 11 1 0 5.025096 -4.945590 2.641259 12 6 0 3.805789 -5.392330 4.340479 13 1 0 3.939810 -6.460933 4.342307 14 6 0 3.448182 -4.778482 5.448358 15 1 0 3.287546 -5.312483 6.365546 16 1 0 3.304936 -3.714070 5.485983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074663 0.000000 3 H 1.073395 1.824599 0.000000 4 C 1.315905 2.092493 2.091674 0.000000 5 H 2.072367 3.042159 2.415863 1.076971 0.000000 6 C 2.505159 2.763657 3.486292 1.508937 2.199122 7 H 3.222988 3.544154 4.124749 2.138490 2.523908 8 H 2.633750 2.445553 3.704468 2.137965 3.073565 9 C 3.544952 3.832883 4.422961 2.528765 2.871664 10 H 3.921839 4.452304 4.633508 2.752234 2.666454 11 H 3.445812 3.631416 4.256941 2.741711 3.182829 12 C 4.834310 4.920275 5.796674 3.864205 4.264279 13 H 5.021859 4.872829 6.045730 4.264379 4.874080 14 C 5.938663 6.131697 6.854989 4.833793 5.021448 15 H 6.854452 6.949156 7.810956 5.795755 6.045049 16 H 6.132295 6.499603 6.950331 4.920336 4.872988 6 7 8 9 10 6 C 0.000000 7 H 1.085652 0.000000 8 H 1.084797 1.752593 0.000000 9 C 1.552421 2.156462 2.169453 0.000000 10 H 2.169416 2.495930 3.058829 1.084789 0.000000 11 H 2.156522 3.041084 2.496318 1.085656 1.752649 12 C 2.528568 2.741628 2.751741 1.508938 2.137932 13 H 2.871996 3.183814 2.666519 2.199027 3.073434 14 C 3.543805 3.443873 3.920330 2.505330 2.633953 15 H 4.421419 4.254428 4.631443 3.486447 3.704693 16 H 3.832259 3.629985 4.451371 2.764030 2.445984 11 12 13 14 15 11 H 0.000000 12 C 2.138606 0.000000 13 H 2.523425 1.076976 0.000000 14 C 3.224032 1.316088 2.072604 0.000000 15 H 4.126015 2.091852 2.416171 1.073403 0.000000 16 H 3.545143 2.092747 3.042419 1.074667 1.824516 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 2.957905 -0.217692 0.146039 2 1 0 2.977542 -1.292091 0.159510 3 1 0 3.875177 0.277928 0.401286 4 6 0 1.870518 0.452829 -0.169551 5 1 0 1.889408 1.529634 -0.169984 6 6 0 0.544508 -0.173837 -0.524343 7 1 0 0.212561 0.185550 -1.493514 8 1 0 0.650251 -1.251428 -0.590683 9 6 0 -0.544821 0.174189 0.525538 10 1 0 -0.650842 1.251766 0.591525 11 1 0 -0.212802 -0.184893 1.494802 12 6 0 -1.870619 -0.452854 0.170614 13 1 0 -1.889474 -1.529663 0.172668 14 6 0 -2.957490 0.217366 -0.148141 15 1 0 -3.874067 -0.278570 -0.405294 16 1 0 -2.977763 1.291762 -0.161253 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9422464 1.3629922 1.3455695 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 213.0842651940 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\321anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006615 0.000018 -0.000119 Ang= 0.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722238. 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) = -231.692534034 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130992 -0.000134346 -0.000298720 2 1 -0.000118932 -0.000008685 -0.000006827 3 1 0.000122480 0.000013119 0.000035787 4 6 -0.000153483 0.000142494 0.000258435 5 1 -0.000094438 -0.000030407 -0.000012024 6 6 -0.000043757 -0.000046128 -0.000113635 7 1 0.000051726 0.000007810 0.000003733 8 1 0.000001840 0.000014836 0.000011185 9 6 0.000136982 0.000063500 0.000156224 10 1 0.000003515 -0.000006140 -0.000020905 11 1 -0.000057040 -0.000002559 -0.000007449 12 6 -0.000007803 -0.000044238 -0.000099136 13 1 0.000025553 0.000029023 0.000025147 14 6 0.000064126 0.000030125 0.000155697 15 1 -0.000061603 -0.000018064 -0.000034068 16 1 -0.000000160 -0.000010341 -0.000053444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298720 RMS 0.000091097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324110 RMS 0.000055132 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 11 14 13 15 16 17 DE= -1.07D-04 DEPred=-1.10D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 2.5813D-01 2.3492D-01 Trust test= 9.76D-01 RLast= 7.83D-02 DXMaxT set to 2.35D-01 ITU= 1 -1 1 -1 1 -1 1 -1 1 -1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00191 0.00237 0.00238 0.02184 0.02430 Eigenvalues --- 0.03380 0.03518 0.04221 0.04264 0.04488 Eigenvalues --- 0.04669 0.05327 0.05373 0.08523 0.09048 Eigenvalues --- 0.12575 0.12756 0.15061 0.15730 0.15929 Eigenvalues --- 0.16020 0.16048 0.16932 0.21094 0.21512 Eigenvalues --- 0.21851 0.22430 0.26538 0.27414 0.28533 Eigenvalues --- 0.35989 0.36918 0.37127 0.37211 0.37222 Eigenvalues --- 0.37225 0.37230 0.37232 0.37244 0.37314 Eigenvalues --- 0.66312 0.72792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-5.31927156D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81524 0.04091 0.14386 Iteration 1 RMS(Cart)= 0.00328731 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03082 -0.00001 -0.00004 0.00002 -0.00002 2.03079 R2 2.02842 -0.00001 -0.00005 0.00001 -0.00004 2.02838 R3 2.48670 0.00032 0.00062 -0.00011 0.00052 2.48722 R4 2.03518 -0.00002 -0.00008 0.00000 -0.00008 2.03510 R5 2.85148 0.00000 0.00004 -0.00011 -0.00007 2.85141 R6 2.05158 -0.00004 -0.00002 -0.00016 -0.00018 2.05140 R7 2.04997 -0.00002 -0.00003 -0.00004 -0.00007 2.04990 R8 2.93365 0.00016 0.00014 0.00072 0.00087 2.93452 R9 2.04995 -0.00001 0.00000 -0.00005 -0.00005 2.04990 R10 2.05159 -0.00005 -0.00009 -0.00011 -0.00020 2.05140 R11 2.85148 0.00000 -0.00002 -0.00005 -0.00006 2.85142 R12 2.03519 -0.00003 -0.00011 0.00003 -0.00008 2.03511 R13 2.48705 0.00006 0.00032 -0.00015 0.00016 2.48721 R14 2.02844 -0.00001 -0.00002 -0.00003 -0.00005 2.02839 R15 2.03083 -0.00001 -0.00006 0.00003 -0.00003 2.03080 A1 2.02976 0.00001 0.00002 0.00021 0.00023 2.02999 A2 2.12649 -0.00003 -0.00002 -0.00029 -0.00030 2.12619 A3 2.12693 0.00001 -0.00001 0.00007 0.00007 2.12700 A4 2.08872 0.00001 0.00007 -0.00003 0.00005 2.08877 A5 2.17844 0.00001 -0.00007 -0.00004 -0.00010 2.17835 A6 2.01591 -0.00002 -0.00003 0.00004 0.00002 2.01593 A7 1.91890 0.00000 0.00007 0.00052 0.00058 1.91948 A8 1.91906 0.00001 -0.00002 0.00025 0.00024 1.91929 A9 1.94391 0.00001 0.00010 -0.00063 -0.00053 1.94337 A10 1.87973 0.00001 -0.00008 0.00031 0.00024 1.87997 A11 1.89122 -0.00002 -0.00001 -0.00028 -0.00028 1.89093 A12 1.90970 -0.00001 -0.00007 -0.00015 -0.00023 1.90947 A13 1.90965 -0.00001 -0.00001 -0.00015 -0.00016 1.90950 A14 1.89129 -0.00002 -0.00002 -0.00033 -0.00035 1.89094 A15 1.94368 -0.00001 0.00016 -0.00045 -0.00029 1.94339 A16 1.87983 0.00000 -0.00006 0.00020 0.00014 1.87997 A17 1.91902 0.00002 0.00012 0.00019 0.00031 1.91933 A18 1.91905 0.00001 -0.00020 0.00055 0.00035 1.91940 A19 2.01576 0.00002 0.00006 0.00013 0.00019 2.01595 A20 2.17846 -0.00001 0.00011 -0.00022 -0.00011 2.17835 A21 2.08884 -0.00001 -0.00019 0.00010 -0.00008 2.08875 A22 2.12694 0.00001 0.00027 -0.00025 0.00002 2.12697 A23 2.12664 -0.00006 -0.00037 -0.00006 -0.00043 2.12621 A24 2.02960 0.00005 0.00010 0.00031 0.00041 2.03001 D1 3.13949 0.00009 0.00103 0.00123 0.00226 -3.14144 D2 0.01512 0.00011 0.00119 0.00284 0.00402 0.01915 D3 -0.00549 0.00010 0.00171 0.00048 0.00219 -0.00330 D4 -3.12985 0.00012 0.00187 0.00208 0.00395 -3.12590 D5 -2.17854 -0.00003 0.00046 -0.00840 -0.00794 -2.18647 D6 -0.11181 -0.00001 0.00040 -0.00755 -0.00715 -0.11896 D7 2.00810 -0.00002 0.00036 -0.00798 -0.00763 2.00047 D8 0.97964 -0.00001 0.00061 -0.00685 -0.00624 0.97340 D9 3.04637 0.00001 0.00055 -0.00600 -0.00545 3.04092 D10 -1.11691 0.00001 0.00051 -0.00644 -0.00593 -1.12284 D11 1.01668 -0.00001 0.00014 -0.00043 -0.00029 1.01639 D12 -1.02847 0.00000 0.00022 -0.00039 -0.00017 -1.02864 D13 -3.14139 0.00000 0.00039 -0.00059 -0.00019 -3.14158 D14 -1.09613 -0.00001 0.00000 -0.00049 -0.00049 -1.09663 D15 -3.14129 0.00000 0.00008 -0.00046 -0.00038 3.14152 D16 1.02899 0.00000 0.00025 -0.00065 -0.00040 1.02858 D17 -3.14116 0.00000 0.00013 -0.00063 -0.00049 3.14154 D18 1.09688 0.00001 0.00022 -0.00059 -0.00038 1.09650 D19 -1.01604 0.00001 0.00038 -0.00078 -0.00040 -1.01644 D20 1.11849 0.00000 -0.00089 0.00475 0.00386 1.12235 D21 -2.00531 0.00001 -0.00004 0.00435 0.00431 -2.00100 D22 -3.04502 0.00000 -0.00071 0.00439 0.00368 -3.04134 D23 0.11437 0.00000 0.00013 0.00399 0.00412 0.11849 D24 -0.97811 0.00002 -0.00083 0.00509 0.00426 -0.97385 D25 2.18128 0.00002 0.00001 0.00469 0.00470 2.18598 D26 3.12760 -0.00006 -0.00153 -0.00008 -0.00161 3.12599 D27 -0.01873 0.00001 -0.00053 0.00000 -0.00054 -0.01927 D28 0.00449 -0.00006 -0.00066 -0.00049 -0.00115 0.00335 D29 3.14135 0.00001 0.00034 -0.00042 -0.00008 3.14127 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.012088 0.001800 NO RMS Displacement 0.003288 0.001200 NO Predicted change in Energy=-1.274550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.575993 -5.106851 -0.478223 2 1 0 3.721060 -6.171052 -0.514358 3 1 0 3.737523 -4.573265 -1.395462 4 6 0 3.216401 -4.492658 0.628931 5 1 0 3.080569 -3.424333 0.626036 6 6 0 2.990667 -5.172693 1.956851 7 1 0 1.999223 -4.936603 2.330659 8 1 0 3.050423 -6.249119 1.836680 9 6 0 4.033083 -4.712693 3.011936 10 1 0 3.973385 -3.636260 3.132086 11 1 0 5.024523 -4.948844 2.638168 12 6 0 3.807375 -5.392733 4.339864 13 1 0 3.942763 -6.461119 4.342667 14 6 0 3.448340 -4.778469 5.447153 15 1 0 3.286893 -5.312075 6.364396 16 1 0 3.303864 -3.714193 5.483457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074650 0.000000 3 H 1.073374 1.824702 0.000000 4 C 1.316179 2.092557 2.091944 0.000000 5 H 2.072607 3.042234 2.416213 1.076930 0.000000 6 C 2.505300 2.763524 3.486418 1.508899 2.199071 7 H 3.225679 3.547211 4.127672 2.138806 2.522302 8 H 2.634345 2.446064 3.705041 2.138074 3.073432 9 C 3.541963 3.828696 4.419496 2.528655 2.873965 10 H 3.918531 4.448077 4.629502 2.751768 2.668767 11 H 3.440218 3.623703 4.250600 2.741249 3.186184 12 C 4.832104 4.916980 5.793994 3.863989 4.265602 13 H 5.020911 4.870727 6.044191 4.265475 4.876351 14 C 5.935841 6.128072 6.851796 4.832261 5.021166 15 H 6.851797 6.945761 7.807964 5.794133 6.044412 16 H 6.128228 6.494920 6.945904 4.917324 4.871182 6 7 8 9 10 6 C 0.000000 7 H 1.085556 0.000000 8 H 1.084760 1.752637 0.000000 9 C 1.552880 2.156586 2.169666 0.000000 10 H 2.169686 2.496095 3.058916 1.084762 0.000000 11 H 2.156588 3.040913 2.496030 1.085552 1.752634 12 C 2.528671 2.741235 2.751781 1.508904 2.138104 13 H 2.873786 3.185855 2.668555 2.199090 3.073480 14 C 3.542186 3.440564 3.918758 2.505301 2.634360 15 H 4.419687 4.250895 4.629706 3.486409 3.705059 16 H 3.829133 3.624432 4.448490 2.763545 2.446074 11 12 13 14 15 11 H 0.000000 12 C 2.138751 0.000000 13 H 2.522399 1.076934 0.000000 14 C 3.225489 1.316175 2.072596 0.000000 15 H 4.127477 2.091922 2.416165 1.073376 0.000000 16 H 3.546928 2.092564 3.042235 1.074651 1.824711 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 2.956146 -0.219101 0.146659 2 1 0 2.974619 -1.293570 0.153616 3 1 0 3.872846 0.274185 0.408312 4 6 0 1.870236 0.454292 -0.169047 5 1 0 1.890468 1.531024 -0.164941 6 6 0 0.543859 -0.169236 -0.527813 7 1 0 0.209821 0.199036 -1.492814 8 1 0 0.649328 -1.246164 -0.604013 9 6 0 -0.543794 0.169245 0.527592 10 1 0 -0.649244 1.246173 0.603851 11 1 0 -0.209798 -0.199086 1.492579 12 6 0 -1.870180 -0.454291 0.168851 13 1 0 -1.890305 -1.531027 0.164300 14 6 0 -2.956245 0.219103 -0.146300 15 1 0 -3.872953 -0.274214 -0.407873 16 1 0 -2.974908 1.293573 -0.152667 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9013787 1.3639215 1.3467193 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 213.0944511011 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\321anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003619 -0.000050 0.000069 Ang= -0.41 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535290 A.U. after 8 cycles NFock= 8 Conv=0.95D-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 -0.000020238 0.000016060 0.000038579 2 1 -0.000002096 -0.000003379 -0.000003324 3 1 0.000004551 0.000001689 0.000001569 4 6 0.000020106 -0.000011115 -0.000023397 5 1 -0.000005473 0.000002889 -0.000004053 6 6 -0.000005506 -0.000011495 -0.000017829 7 1 0.000002098 0.000002502 -0.000003081 8 1 0.000002027 -0.000001803 0.000005125 9 6 0.000011104 0.000004347 0.000023509 10 1 -0.000003192 -0.000001231 -0.000002589 11 1 0.000000419 -0.000000587 -0.000005548 12 6 -0.000026935 0.000016266 0.000018118 13 1 0.000004005 -0.000000428 0.000000195 14 6 0.000034993 -0.000015765 -0.000026590 15 1 -0.000008824 0.000001102 -0.000001157 16 1 -0.000007039 0.000000948 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038579 RMS 0.000013120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042540 RMS 0.000007464 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 11 14 13 15 16 17 18 DE= -1.26D-06 DEPred=-1.27D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 3.9508D-01 6.2239D-02 Trust test= 9.85D-01 RLast= 2.07D-02 DXMaxT set to 2.35D-01 ITU= 1 1 -1 1 -1 1 -1 1 -1 1 -1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00206 0.00237 0.00238 0.02214 0.02429 Eigenvalues --- 0.03330 0.03480 0.04189 0.04268 0.04492 Eigenvalues --- 0.04666 0.05324 0.05376 0.08495 0.09036 Eigenvalues --- 0.12581 0.12748 0.15082 0.15730 0.15961 Eigenvalues --- 0.16022 0.16047 0.16927 0.21118 0.21509 Eigenvalues --- 0.21858 0.22429 0.26228 0.27400 0.28529 Eigenvalues --- 0.35978 0.36912 0.37129 0.37213 0.37222 Eigenvalues --- 0.37226 0.37231 0.37232 0.37243 0.37316 Eigenvalues --- 0.67705 0.72420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-6.75240050D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97647 0.01917 0.00102 0.00335 Iteration 1 RMS(Cart)= 0.00033602 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00000 0.00000 0.00001 0.00001 2.03081 R2 2.02838 0.00000 0.00000 0.00000 0.00000 2.02838 R3 2.48722 -0.00004 0.00000 -0.00008 -0.00008 2.48714 R4 2.03510 0.00000 0.00000 0.00001 0.00001 2.03511 R5 2.85141 -0.00001 0.00000 -0.00002 -0.00002 2.85139 R6 2.05140 0.00000 0.00000 -0.00001 -0.00001 2.05140 R7 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R8 2.93452 0.00001 -0.00002 0.00004 0.00003 2.93454 R9 2.04990 0.00000 0.00000 -0.00001 0.00000 2.04990 R10 2.05140 0.00000 0.00000 0.00000 0.00001 2.05140 R11 2.85142 -0.00001 0.00000 -0.00002 -0.00002 2.85140 R12 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R13 2.48721 -0.00003 0.00000 -0.00006 -0.00006 2.48715 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03080 0.00000 0.00000 0.00001 0.00000 2.03080 A1 2.02999 0.00000 0.00000 -0.00002 -0.00002 2.02997 A2 2.12619 0.00000 0.00001 0.00003 0.00004 2.12622 A3 2.12700 0.00000 0.00000 -0.00001 -0.00001 2.12699 A4 2.08877 0.00000 0.00000 0.00000 0.00000 2.08877 A5 2.17835 -0.00001 0.00000 -0.00002 -0.00002 2.17833 A6 2.01593 0.00001 0.00000 0.00002 0.00002 2.01595 A7 1.91948 0.00000 -0.00001 -0.00003 -0.00004 1.91944 A8 1.91929 0.00001 -0.00001 0.00007 0.00007 1.91936 A9 1.94337 0.00000 0.00001 -0.00003 -0.00002 1.94336 A10 1.87997 0.00000 -0.00001 0.00002 0.00001 1.87998 A11 1.89093 0.00000 0.00001 -0.00002 -0.00002 1.89092 A12 1.90947 0.00000 0.00000 -0.00001 0.00000 1.90947 A13 1.90950 0.00000 0.00000 -0.00003 -0.00003 1.90947 A14 1.89094 0.00000 0.00001 -0.00004 -0.00003 1.89091 A15 1.94339 0.00000 0.00001 -0.00002 -0.00001 1.94337 A16 1.87997 0.00000 0.00000 0.00002 0.00001 1.87998 A17 1.91933 0.00000 0.00000 0.00002 0.00001 1.91934 A18 1.91940 0.00000 -0.00001 0.00006 0.00005 1.91945 A19 2.01595 0.00000 0.00000 -0.00001 -0.00001 2.01594 A20 2.17835 0.00000 0.00001 -0.00001 0.00000 2.17834 A21 2.08875 0.00000 0.00000 0.00002 0.00002 2.08877 A22 2.12697 0.00000 0.00001 0.00002 0.00002 2.12699 A23 2.12621 0.00000 0.00000 0.00002 0.00002 2.12623 A24 2.03001 0.00000 -0.00001 -0.00004 -0.00004 2.02996 D1 -3.14144 0.00000 -0.00003 0.00017 0.00014 -3.14130 D2 0.01915 0.00000 -0.00007 0.00001 -0.00006 0.01909 D3 -0.00330 0.00001 -0.00001 0.00023 0.00022 -0.00308 D4 -3.12590 0.00000 -0.00005 0.00007 0.00002 -3.12587 D5 -2.18647 0.00000 0.00020 0.00056 0.00076 -2.18572 D6 -0.11896 0.00000 0.00018 0.00061 0.00079 -0.11817 D7 2.00047 0.00000 0.00019 0.00063 0.00082 2.00129 D8 0.97340 0.00000 0.00016 0.00041 0.00057 0.97397 D9 3.04092 0.00000 0.00014 0.00046 0.00060 3.04152 D10 -1.12284 0.00000 0.00015 0.00048 0.00063 -1.12220 D11 1.01639 0.00000 0.00001 -0.00004 -0.00003 1.01636 D12 -1.02864 0.00000 0.00001 -0.00003 -0.00002 -1.02866 D13 -3.14158 0.00000 0.00001 -0.00006 -0.00005 3.14156 D14 -1.09663 0.00000 0.00001 0.00003 0.00004 -1.09658 D15 3.14152 0.00000 0.00001 0.00005 0.00006 3.14158 D16 1.02858 0.00000 0.00002 0.00001 0.00003 1.02861 D17 3.14154 0.00000 0.00001 0.00002 0.00004 3.14158 D18 1.09650 0.00000 0.00001 0.00004 0.00005 1.09655 D19 -1.01644 0.00000 0.00002 0.00000 0.00002 -1.01641 D20 1.12235 0.00000 -0.00011 -0.00006 -0.00017 1.12218 D21 -2.00100 0.00000 -0.00010 -0.00020 -0.00030 -2.00130 D22 -3.04134 0.00000 -0.00010 -0.00010 -0.00021 -3.04154 D23 0.11849 0.00000 -0.00009 -0.00025 -0.00034 0.11815 D24 -0.97385 0.00000 -0.00012 -0.00004 -0.00015 -0.97401 D25 2.18598 0.00000 -0.00011 -0.00018 -0.00029 2.18569 D26 3.12599 -0.00001 0.00000 -0.00017 -0.00017 3.12582 D27 -0.01927 0.00001 0.00000 0.00023 0.00023 -0.01904 D28 0.00335 -0.00001 0.00001 -0.00032 -0.00031 0.00304 D29 3.14127 0.00000 0.00001 0.00008 0.00009 3.14136 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001492 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-1.210933D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3162 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3101 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8216 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8681 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6775 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.81 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5043 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9782 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9674 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3471 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7143 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3425 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4047 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4061 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.343 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3479 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7142 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9692 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9737 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5052 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8101 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6766 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8661 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3108 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9911 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.097 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1888 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1007 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.2757 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.8158 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6187 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.7718 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.2317 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.3338 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2351 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.9369 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0007 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8321 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.996 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.9336 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.9969 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8249 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2375 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.3061 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6489 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2558 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7892 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.7976 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2474 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.1063 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -1.104 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1918 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9816 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.575993 -5.106851 -0.478223 2 1 0 3.721060 -6.171052 -0.514358 3 1 0 3.737523 -4.573265 -1.395462 4 6 0 3.216401 -4.492658 0.628931 5 1 0 3.080569 -3.424333 0.626036 6 6 0 2.990667 -5.172693 1.956851 7 1 0 1.999223 -4.936603 2.330659 8 1 0 3.050423 -6.249119 1.836680 9 6 0 4.033083 -4.712693 3.011936 10 1 0 3.973385 -3.636260 3.132086 11 1 0 5.024523 -4.948844 2.638168 12 6 0 3.807375 -5.392733 4.339864 13 1 0 3.942763 -6.461119 4.342667 14 6 0 3.448340 -4.778469 5.447153 15 1 0 3.286893 -5.312075 6.364396 16 1 0 3.303864 -3.714193 5.483457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074650 0.000000 3 H 1.073374 1.824702 0.000000 4 C 1.316179 2.092557 2.091944 0.000000 5 H 2.072607 3.042234 2.416213 1.076930 0.000000 6 C 2.505300 2.763524 3.486418 1.508899 2.199071 7 H 3.225679 3.547211 4.127672 2.138806 2.522302 8 H 2.634345 2.446064 3.705041 2.138074 3.073432 9 C 3.541963 3.828696 4.419496 2.528655 2.873965 10 H 3.918531 4.448077 4.629502 2.751768 2.668767 11 H 3.440218 3.623703 4.250600 2.741249 3.186184 12 C 4.832104 4.916980 5.793994 3.863989 4.265602 13 H 5.020911 4.870727 6.044191 4.265475 4.876351 14 C 5.935841 6.128072 6.851796 4.832261 5.021166 15 H 6.851797 6.945761 7.807964 5.794133 6.044412 16 H 6.128228 6.494920 6.945904 4.917324 4.871182 6 7 8 9 10 6 C 0.000000 7 H 1.085556 0.000000 8 H 1.084760 1.752637 0.000000 9 C 1.552880 2.156586 2.169666 0.000000 10 H 2.169686 2.496095 3.058916 1.084762 0.000000 11 H 2.156588 3.040913 2.496030 1.085552 1.752634 12 C 2.528671 2.741235 2.751781 1.508904 2.138104 13 H 2.873786 3.185855 2.668555 2.199090 3.073480 14 C 3.542186 3.440564 3.918758 2.505301 2.634360 15 H 4.419687 4.250895 4.629706 3.486409 3.705059 16 H 3.829133 3.624432 4.448490 2.763545 2.446074 11 12 13 14 15 11 H 0.000000 12 C 2.138751 0.000000 13 H 2.522399 1.076934 0.000000 14 C 3.225489 1.316175 2.072596 0.000000 15 H 4.127477 2.091922 2.416165 1.073376 0.000000 16 H 3.546928 2.092564 3.042235 1.074651 1.824711 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 2.956146 -0.219101 0.146659 2 1 0 2.974619 -1.293570 0.153616 3 1 0 3.872846 0.274185 0.408312 4 6 0 1.870236 0.454292 -0.169047 5 1 0 1.890468 1.531024 -0.164941 6 6 0 0.543859 -0.169236 -0.527813 7 1 0 0.209821 0.199036 -1.492814 8 1 0 0.649328 -1.246164 -0.604013 9 6 0 -0.543794 0.169245 0.527592 10 1 0 -0.649244 1.246173 0.603851 11 1 0 -0.209798 -0.199086 1.492579 12 6 0 -1.870180 -0.454291 0.168851 13 1 0 -1.890305 -1.531027 0.164300 14 6 0 -2.956245 0.219103 -0.146300 15 1 0 -3.872953 -0.274214 -0.407873 16 1 0 -2.974908 1.293573 -0.152667 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9013787 1.3639215 1.3467193 ********************************************************************** 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 -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09909 -1.05401 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75262 -0.65915 -0.63805 -0.61328 Alpha occ. eigenvalues -- -0.56626 -0.56535 -0.52797 -0.49669 -0.48256 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18368 0.19660 0.28202 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33427 0.34212 0.37388 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43785 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60381 0.60431 0.85536 0.90360 0.92872 Alpha virt. eigenvalues -- 0.94062 0.98694 0.99994 1.01560 1.01848 Alpha virt. eigenvalues -- 1.09458 1.10508 1.11891 1.12368 1.12456 Alpha virt. eigenvalues -- 1.19319 1.21507 1.27300 1.30308 1.33137 Alpha virt. eigenvalues -- 1.36148 1.36849 1.39495 1.39598 1.42237 Alpha virt. eigenvalues -- 1.43027 1.46178 1.62116 1.66275 1.72139 Alpha virt. eigenvalues -- 1.76262 1.81101 1.98566 2.16370 2.22788 Alpha virt. eigenvalues -- 2.52941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195561 0.399799 0.396008 0.544563 -0.040982 -0.080088 2 H 0.399799 0.469534 -0.021668 -0.054805 0.002310 -0.001949 3 H 0.396008 -0.021668 0.466140 -0.051134 -0.002115 0.002627 4 C 0.544563 -0.054805 -0.051134 5.268839 0.398238 0.273839 5 H -0.040982 0.002310 -0.002115 0.398238 0.459312 -0.040151 6 C -0.080088 -0.001949 0.002627 0.273839 -0.040151 5.462925 7 H 0.000953 0.000057 -0.000059 -0.045496 -0.000555 0.382654 8 H 0.001782 0.002262 0.000055 -0.049631 0.002211 0.391650 9 C 0.000759 0.000056 -0.000070 -0.082175 -0.000135 0.234601 10 H 0.000182 0.000003 0.000000 -0.000105 0.001402 -0.043498 11 H 0.000920 0.000062 -0.000010 0.000960 0.000209 -0.049124 12 C -0.000055 -0.000001 0.000001 0.004459 -0.000033 -0.082167 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000761 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 7 8 9 10 11 12 1 C 0.000953 0.001782 0.000759 0.000182 0.000920 -0.000055 2 H 0.000057 0.002262 0.000056 0.000003 0.000062 -0.000001 3 H -0.000059 0.000055 -0.000070 0.000000 -0.000010 0.000001 4 C -0.045496 -0.049631 -0.082175 -0.000105 0.000960 0.004459 5 H -0.000555 0.002211 -0.000135 0.001402 0.000209 -0.000033 6 C 0.382654 0.391650 0.234601 -0.043498 -0.049124 -0.082167 7 H 0.500971 -0.022578 -0.049124 -0.001045 0.003367 0.000961 8 H -0.022578 0.499279 -0.043501 0.002813 -0.001046 -0.000105 9 C -0.049124 -0.043501 5.462926 0.391650 0.382651 0.273829 10 H -0.001045 0.002813 0.391650 0.499271 -0.022577 -0.049627 11 H 0.003367 -0.001046 0.382651 -0.022577 0.500981 -0.045509 12 C 0.000961 -0.000105 0.273829 -0.049627 -0.045509 5.268844 13 H 0.000209 0.001403 -0.040150 0.002211 -0.000554 0.398239 14 C 0.000919 0.000182 -0.080083 0.001783 0.000951 0.544565 15 H -0.000010 0.000000 0.002627 0.000055 -0.000059 -0.051139 16 H 0.000062 0.000003 -0.001949 0.002262 0.000057 -0.054802 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 0.000001 -0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000761 -0.000070 0.000056 7 H 0.000209 0.000919 -0.000010 0.000062 8 H 0.001403 0.000182 0.000000 0.000003 9 C -0.040150 -0.080083 0.002627 -0.001949 10 H 0.002211 0.001783 0.000055 0.002262 11 H -0.000554 0.000951 -0.000059 0.000057 12 C 0.398239 0.544565 -0.051139 -0.054802 13 H 0.459313 -0.040984 -0.002115 0.002310 14 C -0.040984 5.195560 0.396009 0.399798 15 H -0.002115 0.396009 0.466147 -0.021667 16 H 0.002310 0.399798 -0.021667 0.469529 Mulliken charges: 1 1 C -0.419403 2 H 0.204340 3 H 0.210225 4 C -0.207464 5 H 0.220289 6 C -0.451927 7 H 0.228715 8 H 0.215220 9 C -0.451913 10 H 0.215219 11 H 0.228719 12 C -0.207461 13 H 0.220286 14 C -0.419408 15 H 0.210222 16 H 0.204342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004838 4 C 0.012824 6 C -0.007993 9 C -0.007975 12 C 0.012826 14 C -0.004845 Electronic spatial extent (au): = 910.2337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8995 YY= -36.1943 ZZ= -42.0930 XY= -0.0386 XZ= 1.6279 YZ= -0.2350 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8680 ZZ= -3.0307 XY= -0.0386 XZ= 1.6279 YZ= -0.2350 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0038 YYY= 0.0001 ZZZ= -0.0006 XYY= -0.0003 XXY= 0.0020 XXZ= 0.0054 XZZ= 0.0015 YZZ= 0.0000 YYZ= 0.0002 XYZ= -0.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0728 YYYY= -93.2264 ZZZZ= -87.8509 XXXY= 3.8802 XXXZ= 36.2366 YYYX= -1.7143 YYYZ= -0.1129 ZZZX= 1.0249 ZZZY= -1.3294 XXYY= -183.1972 XXZZ= -217.8810 YYZZ= -33.4080 XXYZ= 1.2584 YYXZ= 0.6173 ZZXY= -0.2036 N-N= 2.130944511011D+02 E-N=-9.643636939072D+02 KE= 2.312826554833D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RHF|3-21G|C6H10|WD812|08-Nov-2014| 0||# opt hf/3-21g geom=connectivity||321anti2||0,1|C,3.5759929073,-5.1 068509799,-0.4782229013|H,3.7210598553,-6.1710516931,-0.5143576828|H,3 .7375226337,-4.573264811,-1.3954615619|C,3.2164013337,-4.4926583719,0. 6289307214|H,3.0805690032,-3.4243329204,0.6260360063|C,2.9906666463,-5 .1726930305,1.9568511327|H,1.999222966,-4.9366025991,2.3306591184|H,3. 0504230152,-6.2491187083,1.8366801569|C,4.0330834244,-4.712693273,3.01 19358022|H,3.9733846395,-3.6362596533,3.1320855383|H,5.0245231023,-4.9 488444443,2.6381679779|C,3.8073745364,-5.392733302,4.3398639305|H,3.94 27626369,-6.4611190741,4.3426673492|C,3.4483397254,-4.7784685782,5.447 1528833|H,3.2868930928,-5.3120751988,6.3643959793|H,3.3038640215,-3.71 41928021,5.4834565895||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6925 353|RMSD=9.451e-009|RMSF=1.312e-005|Dipole=0.0000613,0.0000108,0.00000 92|Quadrupole=-2.221242,2.0161916,0.2050503,-0.7225625,-1.1253512,-0.0 799831|PG=C01 [X(C6H10)]||@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 08 12:23:26 2014.