Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3820. 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 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheopp_hf321g.ch k 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; --------------------------------- Gauche-Opp Hexadiene Optimisation --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.15048 -0.76064 1.07445 C -0.15048 0.76064 1.07445 H -0.24583 -1.18866 1.99162 H 1.22389 -0.91848 1.07885 H -1.22389 0.91848 1.07885 H 0.24583 1.18866 1.99162 C 0.46848 1.46016 -0.10987 C 1.64185 2.05524 -0.10559 H -0.12221 1.45153 -1.01018 H 2.03566 2.53679 -0.98021 H 2.25781 2.08849 0.77431 C -0.46848 -1.46016 -0.10987 C -1.62521 -2.08682 -0.09563 H 0.10716 -1.42302 -1.01916 H -2.01999 -2.56667 -0.97075 H -2.22578 -2.14898 0.7933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 estimate D2E/DX2 ! ! R2 R(1,3) 1.087 estimate D2E/DX2 ! ! R3 R(1,4) 1.085 estimate D2E/DX2 ! ! R4 R(1,12) 1.5083 estimate D2E/DX2 ! ! R5 R(2,5) 1.085 estimate D2E/DX2 ! ! R6 R(2,6) 1.087 estimate D2E/DX2 ! ! R7 R(2,7) 1.5083 estimate D2E/DX2 ! ! R8 R(7,8) 1.3156 estimate D2E/DX2 ! ! R9 R(7,9) 1.0768 estimate D2E/DX2 ! ! R10 R(8,10) 1.0733 estimate D2E/DX2 ! ! R11 R(8,11) 1.0746 estimate D2E/DX2 ! ! R12 R(12,13) 1.3156 estimate D2E/DX2 ! ! R13 R(12,14) 1.0768 estimate D2E/DX2 ! ! R14 R(13,15) 1.0733 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.3928 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.5558 estimate D2E/DX2 ! ! A3 A(2,1,12) 112.0435 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.4587 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.2864 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.9813 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.5558 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.3928 estimate D2E/DX2 ! ! A9 A(1,2,7) 112.0435 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.4587 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.9813 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.2864 estimate D2E/DX2 ! ! A13 A(2,7,8) 124.9739 estimate D2E/DX2 ! ! A14 A(2,7,9) 115.3188 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.7073 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8384 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8624 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.299 estimate D2E/DX2 ! ! A19 A(1,12,13) 124.9739 estimate D2E/DX2 ! ! A20 A(1,12,14) 115.3188 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7073 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8384 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8624 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.299 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -62.5294 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 54.448 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 175.1226 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -179.5068 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -62.5294 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 58.1452 estimate D2E/DX2 ! ! D7 D(12,1,2,5) 58.1452 estimate D2E/DX2 ! ! D8 D(12,1,2,6) 175.1226 estimate D2E/DX2 ! ! D9 D(12,1,2,7) -64.2028 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -96.16 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 83.7933 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 23.9952 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -156.0515 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 141.7346 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -38.3121 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -94.19 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 85.7633 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 143.7046 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -36.3421 estimate D2E/DX2 ! ! D20 D(6,2,7,8) 25.9652 estimate D2E/DX2 ! ! D21 D(6,2,7,9) -154.0815 estimate D2E/DX2 ! ! D22 D(2,7,8,10) 179.8456 estimate D2E/DX2 ! ! D23 D(2,7,8,11) -0.3268 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.1058 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.7218 estimate D2E/DX2 ! ! D26 D(1,12,13,15) 179.8456 estimate D2E/DX2 ! ! D27 D(1,12,13,16) -0.3268 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.1058 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.7218 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150484 -0.760637 1.074450 2 6 0 -0.150484 0.760637 1.074450 3 1 0 -0.245831 -1.188657 1.991621 4 1 0 1.223886 -0.918477 1.078850 5 1 0 -1.223886 0.918477 1.078850 6 1 0 0.245831 1.188657 1.991621 7 6 0 0.468485 1.460157 -0.109866 8 6 0 1.641848 2.055237 -0.105586 9 1 0 -0.122210 1.451532 -1.010178 10 1 0 2.035655 2.536787 -0.980210 11 1 0 2.257813 2.088494 0.774313 12 6 0 -0.468485 -1.460157 -0.109866 13 6 0 -1.625207 -2.086823 -0.095627 14 1 0 0.107163 -1.423019 -1.019155 15 1 0 -2.019988 -2.566673 -0.970746 16 1 0 -2.225779 -2.148984 0.793300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550761 0.000000 3 H 1.086954 2.156396 0.000000 4 H 1.084954 2.169870 1.751062 0.000000 5 H 2.169870 1.084954 2.495948 3.060391 0.000000 6 H 2.156396 1.086954 2.427624 2.495948 1.751062 7 C 2.536859 1.508327 3.455822 2.764340 2.137892 8 C 3.397911 2.506177 4.299355 3.228088 3.302657 9 H 3.051840 2.196317 3.999585 3.434087 2.421131 10 H 4.318391 3.486479 5.283549 4.103357 4.181300 11 H 3.556468 2.766438 4.299976 3.194311 3.685636 12 C 1.508327 2.536859 2.130618 2.137892 2.764340 13 C 2.506177 3.413491 2.658191 3.295718 3.251504 14 H 2.196317 3.036102 3.040444 2.429663 3.414077 15 H 3.486479 4.329996 3.717819 4.176136 4.120788 16 H 2.766438 3.584940 2.505673 3.673674 3.239543 6 7 8 9 10 6 H 0.000000 7 C 2.130618 0.000000 8 C 2.664226 1.315644 0.000000 9 H 3.035680 1.076827 2.072353 0.000000 10 H 3.721922 2.091089 1.073285 2.415587 0.000000 11 H 2.517859 2.092433 1.074589 3.042144 1.824465 12 C 3.455822 3.066943 4.100184 3.067311 4.796225 13 C 4.311166 4.118836 5.275453 3.951628 5.963402 14 H 3.988089 3.044678 3.910004 2.883702 4.404618 15 H 5.292642 4.811337 5.959832 4.443995 6.518714 16 H 4.322578 4.593545 5.782906 4.543264 6.577355 11 12 13 14 15 11 H 0.000000 12 C 4.561512 0.000000 13 C 5.767834 1.315644 0.000000 14 H 4.491386 1.076827 2.072353 0.000000 15 H 6.558612 2.091089 1.073285 2.415587 0.000000 16 H 6.169212 2.092433 1.074589 3.042144 1.824465 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 0.554444 0.762974 -0.540724 2 6 0 -0.558063 0.773101 0.539594 3 1 0 1.130648 1.679985 -0.448264 4 1 0 0.102737 0.760436 -1.527172 5 1 0 -0.106342 0.784440 1.525974 6 1 0 -1.131382 1.690375 0.432910 7 6 0 -1.483630 -0.410800 0.410151 8 6 0 -2.621405 -0.409853 -0.250446 9 1 0 -1.156361 -1.307794 0.907998 10 1 0 -3.241088 -1.284007 -0.312004 11 1 0 -2.983125 0.466723 -0.755931 12 6 0 1.476287 -0.421682 -0.392914 13 6 0 2.631534 -0.404379 0.236390 14 1 0 1.130438 -1.333989 -0.848590 15 1 0 3.247569 -1.279898 0.313257 16 1 0 3.011908 0.487568 0.699518 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9168710 1.7407326 1.6480128 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 217.5806752224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=4723177. 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) = -231.690377121 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0017 ********************************************************************** 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 -- -11.17079 -11.17067 -11.16744 -11.16726 -11.15692 Alpha occ. eigenvalues -- -11.15680 -1.09991 -1.05042 -0.97502 -0.86940 Alpha occ. eigenvalues -- -0.77238 -0.73398 -0.66346 -0.63468 -0.61271 Alpha occ. eigenvalues -- -0.56459 -0.55372 -0.54599 -0.49928 -0.47663 Alpha occ. eigenvalues -- -0.45673 -0.37320 -0.35075 Alpha virt. eigenvalues -- 0.18379 0.18963 0.28129 0.30060 0.30306 Alpha virt. eigenvalues -- 0.31677 0.34227 0.34897 0.36674 0.37521 Alpha virt. eigenvalues -- 0.38255 0.38853 0.46221 0.50429 0.51931 Alpha virt. eigenvalues -- 0.58682 0.60842 0.86553 0.86715 0.93195 Alpha virt. eigenvalues -- 0.95107 0.98781 1.01255 1.01752 1.04661 Alpha virt. eigenvalues -- 1.08207 1.08393 1.11615 1.12212 1.14051 Alpha virt. eigenvalues -- 1.19688 1.21973 1.30336 1.30644 1.34039 Alpha virt. eigenvalues -- 1.34284 1.37302 1.38783 1.40483 1.44490 Alpha virt. eigenvalues -- 1.44742 1.44893 1.61953 1.64064 1.65462 Alpha virt. eigenvalues -- 1.72209 1.77596 1.97782 2.09052 2.37749 Alpha virt. eigenvalues -- 2.50659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455719 0.251608 0.388967 0.385792 -0.044101 -0.040979 2 C 0.251608 5.457240 -0.041012 -0.044322 0.385885 0.389001 3 H 0.388967 -0.041012 0.501347 -0.022872 -0.000649 -0.002095 4 H 0.385792 -0.044322 -0.022872 0.497385 0.003014 -0.000641 5 H -0.044101 0.385885 -0.000649 0.003014 0.496932 -0.022864 6 H -0.040979 0.389001 -0.002095 -0.000641 -0.022864 0.500683 7 C -0.093705 0.265226 0.004133 -0.001026 -0.043772 -0.049711 8 C 0.000534 -0.082817 -0.000040 0.001942 0.002252 0.000149 9 H 0.000370 -0.039692 -0.000035 0.000139 -0.001521 0.002267 10 H -0.000055 0.002486 0.000001 -0.000015 -0.000056 0.000035 11 H 0.000134 -0.001847 -0.000004 0.000215 0.000037 0.001939 12 C 0.265766 -0.093589 -0.049884 -0.043996 -0.000923 0.004113 13 C -0.082406 0.000535 0.000300 0.002153 0.001851 -0.000040 14 H -0.039730 0.000207 0.002277 -0.001414 0.000151 -0.000034 15 H 0.002500 -0.000058 0.000039 -0.000057 -0.000015 0.000001 16 H -0.001851 0.000118 0.002003 0.000038 0.000190 -0.000004 7 8 9 10 11 12 1 C -0.093705 0.000534 0.000370 -0.000055 0.000134 0.265766 2 C 0.265226 -0.082817 -0.039692 0.002486 -0.001847 -0.093589 3 H 0.004133 -0.000040 -0.000035 0.000001 -0.000004 -0.049884 4 H -0.001026 0.001942 0.000139 -0.000015 0.000215 -0.043996 5 H -0.043772 0.002252 -0.001521 -0.000056 0.000037 -0.000923 6 H -0.049711 0.000149 0.002267 0.000035 0.001939 0.004113 7 C 5.300943 0.537254 0.399691 -0.050583 -0.055340 -0.000166 8 C 0.537254 5.203231 -0.041877 0.396763 0.400011 0.000097 9 H 0.399691 -0.041877 0.452672 -0.002105 0.002285 0.001712 10 H -0.050583 0.396763 -0.002105 0.464898 -0.021745 0.000000 11 H -0.055340 0.400011 0.002285 -0.021745 0.471146 0.000000 12 C -0.000166 0.000097 0.001712 0.000000 0.000000 5.299745 13 C 0.000098 0.000001 0.000129 0.000000 0.000000 0.537916 14 H 0.001921 0.000159 -0.000032 -0.000001 0.000000 0.399307 15 H 0.000001 0.000000 -0.000001 0.000000 0.000000 -0.050704 16 H 0.000000 0.000000 -0.000001 0.000000 0.000000 -0.055279 13 14 15 16 1 C -0.082406 -0.039730 0.002500 -0.001851 2 C 0.000535 0.000207 -0.000058 0.000118 3 H 0.000300 0.002277 0.000039 0.002003 4 H 0.002153 -0.001414 -0.000057 0.000038 5 H 0.001851 0.000151 -0.000015 0.000190 6 H -0.000040 -0.000034 0.000001 -0.000004 7 C 0.000098 0.001921 0.000001 0.000000 8 C 0.000001 0.000159 0.000000 0.000000 9 H 0.000129 -0.000032 -0.000001 -0.000001 10 H 0.000000 -0.000001 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.537916 0.399307 -0.050704 -0.055279 13 C 5.202352 -0.041819 0.396751 0.399956 14 H -0.041819 0.452636 -0.002095 0.002284 15 H 0.396751 -0.002095 0.465158 -0.021751 16 H 0.399956 0.002284 -0.021751 0.471158 Mulliken charges: 1 1 C -0.448564 2 C -0.448969 3 H 0.217524 4 H 0.223663 5 H 0.223588 6 H 0.218180 7 C -0.214964 8 C -0.417659 9 H 0.225999 10 H 0.210377 11 H 0.203169 12 C -0.214117 13 C -0.417778 14 H 0.226183 15 H 0.210231 16 H 0.203137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007376 2 C -0.007201 7 C 0.011034 8 C -0.004114 12 C 0.012067 13 C -0.004410 Electronic spatial extent (au): = 787.7241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0045 Y= 0.1364 Z= 0.0028 Tot= 0.1365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4237 YY= -37.0005 ZZ= -40.4838 XY= 0.0627 XZ= 2.4875 YZ= -0.0648 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4544 YY= 1.9688 ZZ= -1.5144 XY= 0.0627 XZ= 2.4875 YZ= -0.0648 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3639 YYY= -1.3248 ZZZ= 0.0328 XYY= 0.0535 XXY= -2.4507 XXZ= -0.0954 XZZ= -0.2601 YZZ= 0.8949 YYZ= 0.0541 XYZ= 2.0227 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -815.4047 YYYY= -151.2063 ZZZZ= -106.9044 XXXY= 0.8765 XXXZ= 37.8523 YYYX= 0.0183 YYYZ= -0.1254 ZZZX= 3.4777 ZZZY= -0.1744 XXYY= -148.4357 XXZZ= -167.9844 YYZZ= -44.4460 XXYZ= -0.3139 YYXZ= 0.6138 ZZXY= 0.0774 N-N= 2.175806752224D+02 E-N=-9.733930354473D+02 KE= 2.312964068579D+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 -0.006168982 -0.003536366 0.004832530 2 6 0.006024353 0.003354359 0.004895059 3 1 0.000157167 0.000412611 -0.000808600 4 1 -0.000578935 0.002239536 -0.000670318 5 1 0.000666490 -0.002227529 -0.000605305 6 1 -0.000154316 -0.000479475 -0.000792812 7 6 -0.003873484 0.001649366 -0.003878887 8 6 0.000262888 -0.000032682 0.000455934 9 1 0.001708123 -0.000364324 -0.000500010 10 1 0.000334666 -0.000554823 -0.000191777 11 1 -0.000042402 0.000629530 0.000555927 12 6 0.003834902 -0.001418549 -0.003701000 13 6 -0.000285850 0.000041151 0.000486297 14 1 -0.001615907 0.000366643 -0.000406854 15 1 -0.000342449 0.000530762 -0.000184892 16 1 0.000073739 -0.000610208 0.000514707 ------------------------------------------------------------------- Cartesian Forces: Max 0.006168982 RMS 0.002193554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002749002 RMS 0.001105553 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 --- 0.00230 0.00656 0.00656 0.01725 0.01725 Eigenvalues --- 0.03205 0.03205 0.03205 0.03205 0.04123 Eigenvalues --- 0.04123 0.05419 0.05419 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27587 0.31519 0.31519 Eigenvalues --- 0.35167 0.35167 0.35402 0.35402 0.36380 Eigenvalues --- 0.36380 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63029 0.63029 RFO step: Lambda=-1.45452088D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05472207 RMS(Int)= 0.00162973 Iteration 2 RMS(Cart)= 0.00189734 RMS(Int)= 0.00011244 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00011243 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93051 0.00098 0.00000 0.00354 0.00354 2.93405 R2 2.05405 -0.00090 0.00000 -0.00255 -0.00255 2.05149 R3 2.05027 -0.00090 0.00000 -0.00254 -0.00254 2.04773 R4 2.85033 0.00241 0.00000 0.00760 0.00760 2.85793 R5 2.05027 -0.00099 0.00000 -0.00277 -0.00277 2.04749 R6 2.05405 -0.00091 0.00000 -0.00259 -0.00259 2.05146 R7 2.85033 0.00275 0.00000 0.00868 0.00868 2.85901 R8 2.48621 0.00052 0.00000 0.00082 0.00082 2.48703 R9 2.03491 -0.00052 0.00000 -0.00141 -0.00141 2.03350 R10 2.02822 0.00003 0.00000 0.00008 0.00008 2.02830 R11 2.03068 0.00045 0.00000 0.00122 0.00122 2.03190 R12 2.48621 0.00051 0.00000 0.00081 0.00081 2.48702 R13 2.03491 -0.00051 0.00000 -0.00139 -0.00139 2.03352 R14 2.02822 0.00004 0.00000 0.00011 0.00011 2.02832 R15 2.03068 0.00042 0.00000 0.00114 0.00114 2.03182 A1 1.89181 0.00102 0.00000 0.01641 0.01637 1.90818 A2 1.91211 -0.00251 0.00000 -0.03090 -0.03102 1.88109 A3 1.95553 0.00019 0.00000 -0.00103 -0.00129 1.95424 A4 1.87551 0.00063 0.00000 0.00903 0.00921 1.88471 A5 1.90741 0.00012 0.00000 0.01369 0.01356 1.92097 A6 1.91954 0.00059 0.00000 -0.00624 -0.00658 1.91296 A7 1.91211 -0.00254 0.00000 -0.03095 -0.03105 1.88106 A8 1.89181 0.00095 0.00000 0.01580 0.01575 1.90756 A9 1.95553 0.00029 0.00000 -0.00046 -0.00071 1.95482 A10 1.87551 0.00063 0.00000 0.00867 0.00884 1.88435 A11 1.91954 0.00058 0.00000 -0.00595 -0.00627 1.91327 A12 1.90741 0.00012 0.00000 0.01380 0.01366 1.92107 A13 2.18121 -0.00229 0.00000 -0.01035 -0.01051 2.17069 A14 2.01269 0.00243 0.00000 0.01315 0.01298 2.02568 A15 2.08929 -0.00014 0.00000 -0.00282 -0.00298 2.08631 A16 2.12648 0.00004 0.00000 0.00025 0.00025 2.12673 A17 2.12690 -0.00001 0.00000 -0.00005 -0.00005 2.12686 A18 2.02980 -0.00003 0.00000 -0.00021 -0.00021 2.02959 A19 2.18121 -0.00219 0.00000 -0.00991 -0.01007 2.17114 A20 2.01269 0.00225 0.00000 0.01212 0.01196 2.02465 A21 2.08929 -0.00006 0.00000 -0.00224 -0.00239 2.08689 A22 2.12648 0.00003 0.00000 0.00020 0.00020 2.12668 A23 2.12690 0.00000 0.00000 -0.00003 -0.00003 2.12687 A24 2.02980 -0.00003 0.00000 -0.00017 -0.00017 2.02963 D1 -1.09134 -0.00046 0.00000 0.01482 0.01487 -1.07647 D2 0.95030 -0.00057 0.00000 0.01703 0.01688 0.96718 D3 3.05647 0.00040 0.00000 0.04450 0.04437 3.10084 D4 -3.13298 -0.00040 0.00000 0.01180 0.01207 -3.12091 D5 -1.09134 -0.00051 0.00000 0.01401 0.01408 -1.07726 D6 1.01483 0.00045 0.00000 0.04149 0.04157 1.05639 D7 1.01483 0.00049 0.00000 0.04222 0.04228 1.05711 D8 3.05647 0.00038 0.00000 0.04443 0.04429 3.10076 D9 -1.12055 0.00134 0.00000 0.07190 0.07178 -1.04877 D10 -1.67831 -0.00164 0.00000 -0.07994 -0.07991 -1.75822 D11 1.46247 -0.00227 0.00000 -0.11330 -0.11336 1.34910 D12 0.41880 -0.00016 0.00000 -0.05082 -0.05075 0.36804 D13 -2.72361 -0.00079 0.00000 -0.08418 -0.08420 -2.80782 D14 2.47373 0.00101 0.00000 -0.03536 -0.03532 2.43841 D15 -0.66867 0.00039 0.00000 -0.06872 -0.06878 -0.73745 D16 -1.64393 -0.00166 0.00000 -0.08335 -0.08332 -1.72725 D17 1.49685 -0.00228 0.00000 -0.11684 -0.11692 1.37993 D18 2.50812 0.00097 0.00000 -0.03931 -0.03926 2.46886 D19 -0.63429 0.00035 0.00000 -0.07280 -0.07286 -0.70715 D20 0.45318 -0.00020 0.00000 -0.05457 -0.05449 0.39869 D21 -2.68923 -0.00083 0.00000 -0.08806 -0.08809 -2.77732 D22 3.13890 -0.00091 0.00000 -0.03476 -0.03468 3.10422 D23 -0.00570 -0.00094 0.00000 -0.03570 -0.03562 -0.04132 D24 -0.00185 -0.00026 0.00000 0.00009 0.00001 -0.00184 D25 3.13674 -0.00029 0.00000 -0.00085 -0.00093 3.13580 D26 3.13890 -0.00089 0.00000 -0.03423 -0.03416 3.10474 D27 -0.00570 -0.00091 0.00000 -0.03493 -0.03486 -0.04056 D28 -0.00185 -0.00024 0.00000 0.00048 0.00040 -0.00144 D29 3.13674 -0.00026 0.00000 -0.00022 -0.00029 3.13644 Item Value Threshold Converged? Maximum Force 0.002749 0.000450 NO RMS Force 0.001106 0.000300 NO Maximum Displacement 0.186013 0.001800 NO RMS Displacement 0.054470 0.001200 NO Predicted change in Energy=-7.948562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124092 -0.767065 1.100037 2 6 0 -0.123386 0.765717 1.099626 3 1 0 -0.288635 -1.197473 2.007197 4 1 0 1.195453 -0.929240 1.110102 5 1 0 -1.194616 0.927841 1.110900 6 1 0 0.289954 1.196059 2.006516 7 6 0 0.479280 1.436858 -0.114991 8 6 0 1.636015 2.064552 -0.119689 9 1 0 -0.082544 1.353098 -1.028931 10 1 0 2.041592 2.498084 -1.013887 11 1 0 2.225608 2.174697 0.772713 12 6 0 -0.479290 -1.437930 -0.113665 13 6 0 -1.620193 -2.093966 -0.110284 14 1 0 0.067842 -1.328860 -1.033841 15 1 0 -2.027317 -2.526803 -1.004132 16 1 0 -2.194560 -2.229018 0.788550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552632 0.000000 3 H 1.085602 2.169125 0.000000 4 H 1.083613 2.147633 1.754778 0.000000 5 H 2.147514 1.083487 2.478126 3.026744 0.000000 6 H 2.168656 1.085584 2.462470 2.477980 1.754428 7 C 2.541599 1.512922 3.468872 2.759017 2.136313 8 C 3.433904 2.503836 4.343815 3.266385 3.289214 9 H 3.011693 2.208493 3.970637 3.379024 2.448759 10 H 4.336668 3.486427 5.311690 4.119931 4.177730 11 H 3.630079 2.758600 4.383708 3.287777 3.656084 12 C 1.512350 2.540630 2.142947 2.135682 2.758282 13 C 2.503612 3.447042 2.657155 3.282346 3.286901 14 H 2.207309 2.995914 3.064677 2.455136 3.359525 15 H 3.486082 4.346428 3.722665 4.172343 4.135373 16 H 2.758710 3.654445 2.486310 3.644861 3.327094 6 7 8 9 10 6 H 0.000000 7 C 2.143507 0.000000 8 C 2.662125 1.316077 0.000000 9 H 3.062247 1.076080 2.070345 0.000000 10 H 3.726439 2.091659 1.073328 2.413125 0.000000 11 H 2.495348 2.093344 1.075237 3.041136 1.824934 12 C 3.467680 3.030390 4.091691 2.963943 4.759985 13 C 4.353592 4.107861 5.281690 3.884653 5.942398 14 H 3.958323 2.943257 3.848387 2.686175 4.305995 15 H 5.319158 4.773280 5.939931 4.340091 6.465726 16 H 4.403113 4.626494 5.825199 4.538216 6.598429 11 12 13 14 15 11 H 0.000000 12 C 4.599263 0.000000 13 C 5.813033 1.316075 0.000000 14 H 4.493830 1.076092 2.070702 0.000000 15 H 6.583970 2.091641 1.073342 2.413637 0.000000 16 H 6.239459 2.093314 1.075193 3.041358 1.824927 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 0.573365 0.788656 -0.521070 2 6 0 -0.576189 0.795329 0.522553 3 1 0 1.160682 1.695435 -0.414568 4 1 0 0.124792 0.794456 -1.507460 5 1 0 -0.127611 0.810865 1.508697 6 1 0 -1.160913 1.702571 0.406352 7 6 0 -1.469367 -0.418561 0.389754 8 6 0 -2.626502 -0.424589 -0.237192 9 1 0 -1.094105 -1.330941 0.819508 10 1 0 -3.212517 -1.318370 -0.336064 11 1 0 -3.039062 0.466267 -0.675716 12 6 0 1.462858 -0.425736 -0.375274 13 6 0 2.635105 -0.421194 0.222948 14 1 0 1.071494 -1.347294 -0.769659 15 1 0 3.218549 -1.315426 0.332513 16 1 0 3.063068 0.479008 0.626090 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8885237 1.7490889 1.6372547 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 217.5199868568 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= 9.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheopp_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001271 -0.000148 0.000012 Ang= -0.15 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=4723108. 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) = -231.691080684 A.U. after 11 cycles NFock= 11 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 0.002210136 -0.001651500 -0.000847336 2 6 -0.002184320 0.001674344 -0.000745146 3 1 -0.000557785 0.000705455 -0.000968360 4 1 0.000860083 -0.001120545 0.000526228 5 1 -0.000864642 0.001174195 0.000526989 6 1 0.000604301 -0.000681786 -0.000983361 7 6 0.000473283 -0.001622982 0.000377732 8 6 0.000201713 0.000766618 0.000578640 9 1 0.000086713 -0.000376684 0.000467367 10 1 -0.000067062 0.000372789 0.000045434 11 1 -0.000039294 -0.000112990 -0.000183655 12 6 -0.000574196 0.001575654 0.000360462 13 6 -0.000178324 -0.000733874 0.000504584 14 1 -0.000081714 0.000288845 0.000473394 15 1 0.000082804 -0.000376859 0.000044565 16 1 0.000028305 0.000119320 -0.000177538 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210136 RMS 0.000835217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001463428 RMS 0.000524092 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.04D-04 DEPred=-7.95D-04 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2542D-01 Trust test= 8.85D-01 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00475 0.00656 0.01717 0.01837 Eigenvalues --- 0.03196 0.03205 0.03205 0.03265 0.04154 Eigenvalues --- 0.05347 0.05458 0.05527 0.09172 0.09414 Eigenvalues --- 0.12737 0.12967 0.15994 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16239 0.21640 0.21984 Eigenvalues --- 0.22001 0.22051 0.27538 0.31519 0.32290 Eigenvalues --- 0.35055 0.35167 0.35402 0.35965 0.36363 Eigenvalues --- 0.36380 0.36656 0.36719 0.36818 0.36821 Eigenvalues --- 0.62996 0.63029 RFO step: Lambda=-3.88488169D-04 EMin= 2.38774963D-03 Quartic linear search produced a step of -0.04533. Iteration 1 RMS(Cart)= 0.05328975 RMS(Int)= 0.00091430 Iteration 2 RMS(Cart)= 0.00161562 RMS(Int)= 0.00000884 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93405 0.00146 -0.00016 0.00598 0.00582 2.93987 R2 2.05149 -0.00088 0.00012 -0.00306 -0.00295 2.04854 R3 2.04773 0.00102 0.00011 0.00201 0.00212 2.04985 R4 2.85793 -0.00107 -0.00034 -0.00105 -0.00139 2.85654 R5 2.04749 0.00104 0.00013 0.00197 0.00210 2.04959 R6 2.05146 -0.00086 0.00012 -0.00303 -0.00291 2.04854 R7 2.85901 -0.00120 -0.00039 -0.00115 -0.00154 2.85746 R8 2.48703 0.00057 -0.00004 0.00108 0.00105 2.48807 R9 2.03350 -0.00041 0.00006 -0.00146 -0.00140 2.03210 R10 2.02830 0.00009 0.00000 0.00025 0.00024 2.02854 R11 2.03190 -0.00019 -0.00006 -0.00013 -0.00019 2.03172 R12 2.48702 0.00055 -0.00004 0.00106 0.00102 2.48804 R13 2.03352 -0.00042 0.00006 -0.00147 -0.00141 2.03211 R14 2.02832 0.00008 0.00000 0.00024 0.00024 2.02856 R15 2.03182 -0.00018 -0.00005 -0.00014 -0.00019 2.03163 A1 1.90818 -0.00035 -0.00074 -0.00301 -0.00377 1.90441 A2 1.88109 0.00079 0.00141 0.00280 0.00420 1.88529 A3 1.95424 -0.00015 0.00006 -0.00128 -0.00123 1.95301 A4 1.88471 -0.00003 -0.00042 0.00313 0.00272 1.88743 A5 1.92097 -0.00034 -0.00061 -0.00575 -0.00638 1.91459 A6 1.91296 0.00011 0.00030 0.00448 0.00479 1.91774 A7 1.88106 0.00083 0.00141 0.00301 0.00441 1.88547 A8 1.90756 -0.00028 -0.00071 -0.00267 -0.00341 1.90415 A9 1.95482 -0.00026 0.00003 -0.00165 -0.00163 1.95319 A10 1.88435 -0.00004 -0.00040 0.00319 0.00280 1.88714 A11 1.91327 0.00013 0.00028 0.00444 0.00474 1.91801 A12 1.92107 -0.00034 -0.00062 -0.00594 -0.00658 1.91449 A13 2.17069 -0.00021 0.00048 -0.00375 -0.00329 2.16740 A14 2.02568 -0.00026 -0.00059 0.00209 0.00148 2.02716 A15 2.08631 0.00048 0.00013 0.00201 0.00213 2.08844 A16 2.12673 0.00011 -0.00001 0.00069 0.00068 2.12741 A17 2.12686 -0.00004 0.00000 -0.00026 -0.00027 2.12659 A18 2.02959 -0.00007 0.00001 -0.00045 -0.00045 2.02914 A19 2.17114 -0.00016 0.00046 -0.00340 -0.00296 2.16818 A20 2.02465 -0.00025 -0.00054 0.00192 0.00135 2.02601 A21 2.08689 0.00042 0.00011 0.00184 0.00193 2.08883 A22 2.12668 0.00011 -0.00001 0.00068 0.00066 2.12735 A23 2.12687 -0.00004 0.00000 -0.00026 -0.00026 2.12661 A24 2.02963 -0.00007 0.00001 -0.00044 -0.00044 2.02919 D1 -1.07647 0.00036 -0.00067 -0.00807 -0.00875 -1.08523 D2 0.96718 0.00062 -0.00077 -0.00405 -0.00481 0.96236 D3 3.10084 -0.00018 -0.00201 -0.01456 -0.01657 3.08427 D4 -3.12091 0.00014 -0.00055 -0.01173 -0.01229 -3.13320 D5 -1.07726 0.00041 -0.00064 -0.00770 -0.00835 -1.08561 D6 1.05639 -0.00040 -0.00188 -0.01822 -0.02010 1.03629 D7 1.05711 -0.00042 -0.00192 -0.01834 -0.02025 1.03686 D8 3.10076 -0.00016 -0.00201 -0.01431 -0.01631 3.08445 D9 -1.04877 -0.00096 -0.00325 -0.02482 -0.02807 -1.07684 D10 -1.75822 0.00006 0.00362 -0.06481 -0.06119 -1.81941 D11 1.34910 0.00047 0.00514 -0.05249 -0.04735 1.30175 D12 0.36804 -0.00073 0.00230 -0.07355 -0.07124 0.29680 D13 -2.80782 -0.00032 0.00382 -0.06123 -0.05740 -2.86522 D14 2.43841 -0.00090 0.00160 -0.07047 -0.06888 2.36954 D15 -0.73745 -0.00049 0.00312 -0.05815 -0.05504 -0.79249 D16 -1.72725 0.00002 0.00378 -0.07112 -0.06735 -1.79460 D17 1.37993 0.00042 0.00530 -0.05926 -0.05396 1.32597 D18 2.46886 -0.00094 0.00178 -0.07680 -0.07503 2.39383 D19 -0.70715 -0.00054 0.00330 -0.06494 -0.06164 -0.76879 D20 0.39869 -0.00076 0.00247 -0.07983 -0.07735 0.32135 D21 -2.77732 -0.00035 0.00399 -0.06796 -0.06396 -2.84127 D22 3.10422 0.00051 0.00157 0.01028 0.01185 3.11607 D23 -0.04132 0.00030 0.00161 0.00389 0.00551 -0.03582 D24 -0.00184 0.00011 0.00000 -0.00196 -0.00196 -0.00380 D25 3.13580 -0.00010 0.00004 -0.00835 -0.00831 3.12750 D26 3.10474 0.00052 0.00155 0.01086 0.01241 3.11715 D27 -0.04056 0.00031 0.00158 0.00445 0.00602 -0.03454 D28 -0.00144 0.00011 -0.00002 -0.00187 -0.00188 -0.00333 D29 3.13644 -0.00010 0.00001 -0.00828 -0.00827 3.12818 Item Value Threshold Converged? Maximum Force 0.001463 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.145759 0.001800 NO RMS Displacement 0.052605 0.001200 NO Predicted change in Energy=-2.051110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113458 -0.771363 1.079216 2 6 0 -0.111177 0.768046 1.079186 3 1 0 -0.303361 -1.190908 1.987727 4 1 0 1.182626 -0.954452 1.082183 5 1 0 -1.180166 0.951301 1.084878 6 1 0 0.307757 1.187668 1.986688 7 6 0 0.517939 1.430035 -0.125988 8 6 0 1.650408 2.100884 -0.094460 9 1 0 -0.005411 1.312975 -1.058057 10 1 0 2.075905 2.537179 -0.978150 11 1 0 2.195995 2.250227 0.819844 12 6 0 -0.518033 -1.433296 -0.124130 13 6 0 -1.636538 -2.126810 -0.085957 14 1 0 -0.008109 -1.296377 -1.060935 15 1 0 -2.063710 -2.563030 -0.968890 16 1 0 -2.168286 -2.295530 0.833066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555713 0.000000 3 H 1.084043 2.167922 0.000000 4 H 1.084735 2.154283 1.756155 0.000000 5 H 2.154314 1.084598 2.484550 3.035571 0.000000 6 H 2.167731 1.084042 2.455828 2.484391 1.755861 7 C 2.542101 1.512105 3.465786 2.754498 2.139847 8 C 3.462590 2.501416 4.357592 3.307323 3.274832 9 H 2.987731 2.208154 3.954113 3.336657 2.470431 10 H 4.362385 3.485081 5.325032 4.151433 4.168104 11 H 3.678891 2.754480 4.410458 3.371306 3.627108 12 C 1.511615 2.541537 2.136534 2.139328 2.754346 13 C 2.501470 3.473396 2.636938 3.269046 3.324740 14 H 2.206958 2.975329 3.064741 2.475422 3.321187 15 H 3.484949 4.370706 3.704474 4.163306 4.165229 16 H 2.755001 3.698347 2.455886 3.617894 3.403190 6 7 8 9 10 6 H 0.000000 7 C 2.136894 0.000000 8 C 2.639668 1.316631 0.000000 9 H 3.063372 1.075338 2.071487 0.000000 10 H 3.706452 2.092655 1.073457 2.415976 0.000000 11 H 2.460894 2.093605 1.075137 3.041569 1.824704 12 C 3.465102 3.044981 4.146498 2.945676 4.818977 13 C 4.365994 4.158669 5.355136 3.929081 6.027523 14 H 3.944395 2.929876 3.902067 2.609355 4.364185 15 H 5.331700 4.829075 6.025893 4.389528 6.568761 16 H 4.426544 4.692059 5.896709 4.612557 6.681970 11 12 13 14 15 11 H 0.000000 12 C 4.671764 0.000000 13 C 5.887889 1.316614 0.000000 14 H 4.579716 1.075348 2.071710 0.000000 15 H 6.671739 2.092614 1.073468 2.416273 0.000000 16 H 6.301668 2.093562 1.075093 3.041695 1.824702 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 0.581302 0.770533 -0.514065 2 6 0 -0.583830 0.775038 0.516804 3 1 0 1.161873 1.678559 -0.397558 4 1 0 0.149084 0.771310 -1.508970 5 1 0 -0.151837 0.782919 1.511626 6 1 0 -1.163069 1.683012 0.393464 7 6 0 -1.483932 -0.429327 0.356236 8 6 0 -2.665319 -0.397770 -0.224146 9 1 0 -1.100728 -1.360882 0.732684 10 1 0 -3.264622 -1.280944 -0.338814 11 1 0 -3.087737 0.516072 -0.601475 12 6 0 1.479271 -0.433606 -0.344709 13 6 0 2.672076 -0.395547 0.211383 14 1 0 1.084173 -1.370841 -0.693795 15 1 0 3.269749 -1.278984 0.332458 16 1 0 3.105708 0.523854 0.561368 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2947458 1.7126321 1.6048939 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 217.1330624352 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= 9.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheopp_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000981 0.000073 -0.000056 Ang= -0.11 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=4723063. 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) = -231.691367019 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000879492 0.000260241 -0.001425464 2 6 -0.000869683 -0.000191747 -0.001444952 3 1 -0.000330167 0.000165016 0.000219992 4 1 0.000017661 -0.000625258 0.000275556 5 1 -0.000054119 0.000661861 0.000285324 6 1 0.000367381 -0.000185078 0.000202783 7 6 0.000616142 -0.000134998 0.001257661 8 6 -0.000497673 0.000713898 0.000040086 9 1 0.000056989 -0.000449104 -0.000100479 10 1 -0.000028731 0.000055630 0.000009461 11 1 0.000053961 -0.000331536 -0.000205556 12 6 -0.000599694 0.000079376 0.001172102 13 6 0.000495585 -0.000656835 0.000002520 14 1 -0.000068011 0.000362652 -0.000112860 15 1 0.000030219 -0.000047439 0.000012489 16 1 -0.000069351 0.000323321 -0.000188663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444952 RMS 0.000519722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000778421 RMS 0.000279479 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.86D-04 DEPred=-2.05D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 8.4853D-01 6.8649D-01 Trust test= 1.40D+00 RLast= 2.29D-01 DXMaxT set to 6.86D-01 ITU= 1 1 0 Eigenvalues --- 0.00215 0.00268 0.00656 0.01716 0.01843 Eigenvalues --- 0.03205 0.03205 0.03257 0.03369 0.04173 Eigenvalues --- 0.05105 0.05459 0.05576 0.09157 0.09339 Eigenvalues --- 0.12723 0.13047 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16193 0.21913 0.21993 Eigenvalues --- 0.22001 0.23462 0.27819 0.31520 0.32102 Eigenvalues --- 0.35167 0.35400 0.35430 0.36091 0.36380 Eigenvalues --- 0.36656 0.36662 0.36806 0.36818 0.37068 Eigenvalues --- 0.63029 0.63436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.40425855D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.87056 -0.87056 Iteration 1 RMS(Cart)= 0.06830189 RMS(Int)= 0.00152155 Iteration 2 RMS(Cart)= 0.00263264 RMS(Int)= 0.00001583 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00001575 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93987 0.00019 0.00507 -0.00129 0.00378 2.94365 R2 2.04854 0.00025 -0.00257 0.00245 -0.00011 2.04843 R3 2.04985 0.00012 0.00185 -0.00122 0.00062 2.05048 R4 2.85654 -0.00064 -0.00121 -0.00117 -0.00238 2.85416 R5 2.04959 0.00017 0.00183 -0.00104 0.00079 2.05038 R6 2.04854 0.00024 -0.00254 0.00239 -0.00015 2.04839 R7 2.85746 -0.00078 -0.00134 -0.00162 -0.00296 2.85450 R8 2.48807 -0.00019 0.00091 -0.00098 -0.00007 2.48800 R9 2.03210 0.00011 -0.00122 0.00105 -0.00017 2.03192 R10 2.02854 0.00000 0.00021 -0.00011 0.00010 2.02864 R11 2.03172 -0.00019 -0.00016 -0.00059 -0.00075 2.03097 R12 2.48804 -0.00019 0.00089 -0.00098 -0.00009 2.48795 R13 2.03211 0.00011 -0.00122 0.00108 -0.00015 2.03197 R14 2.02856 0.00000 0.00021 -0.00013 0.00008 2.02864 R15 2.03163 -0.00018 -0.00016 -0.00052 -0.00069 2.03094 A1 1.90441 -0.00043 -0.00329 -0.00240 -0.00570 1.89871 A2 1.88529 0.00027 0.00366 -0.00017 0.00346 1.88876 A3 1.95301 0.00062 -0.00107 0.00664 0.00554 1.95854 A4 1.88743 0.00000 0.00237 -0.00266 -0.00027 1.88716 A5 1.91459 -0.00021 -0.00556 0.00048 -0.00509 1.90950 A6 1.91774 -0.00026 0.00417 -0.00221 0.00193 1.91967 A7 1.88547 0.00029 0.00384 -0.00017 0.00365 1.88912 A8 1.90415 -0.00040 -0.00297 -0.00251 -0.00549 1.89866 A9 1.95319 0.00056 -0.00142 0.00642 0.00497 1.95816 A10 1.88714 -0.00001 0.00244 -0.00249 -0.00003 1.88711 A11 1.91801 -0.00024 0.00413 -0.00205 0.00205 1.92006 A12 1.91449 -0.00021 -0.00573 0.00049 -0.00525 1.90924 A13 2.16740 0.00051 -0.00287 0.00376 0.00087 2.16827 A14 2.02716 -0.00041 0.00129 -0.00164 -0.00038 2.02678 A15 2.08844 -0.00010 0.00185 -0.00222 -0.00040 2.08804 A16 2.12741 0.00002 0.00059 -0.00002 0.00054 2.12795 A17 2.12659 -0.00004 -0.00023 -0.00031 -0.00057 2.12602 A18 2.02914 0.00002 -0.00039 0.00048 0.00006 2.02921 A19 2.16818 0.00047 -0.00258 0.00336 0.00075 2.16892 A20 2.02601 -0.00033 0.00118 -0.00098 0.00017 2.02617 A21 2.08883 -0.00013 0.00168 -0.00248 -0.00082 2.08800 A22 2.12735 0.00002 0.00058 -0.00006 0.00049 2.12784 A23 2.12661 -0.00004 -0.00023 -0.00026 -0.00051 2.12609 A24 2.02919 0.00002 -0.00038 0.00046 0.00006 2.02925 D1 -1.08523 0.00009 -0.00762 -0.00866 -0.01627 -1.10150 D2 0.96236 0.00002 -0.00419 -0.01308 -0.01728 0.94508 D3 3.08427 -0.00015 -0.01442 -0.00999 -0.02442 3.05985 D4 -3.13320 0.00018 -0.01070 -0.00409 -0.01476 3.13522 D5 -1.08561 0.00011 -0.00727 -0.00851 -0.01577 -1.10138 D6 1.03629 -0.00006 -0.01750 -0.00542 -0.02291 1.01338 D7 1.03686 -0.00007 -0.01763 -0.00536 -0.02298 1.01387 D8 3.08445 -0.00013 -0.01420 -0.00978 -0.02399 3.06045 D9 -1.07684 -0.00030 -0.02443 -0.00669 -0.03113 -1.10797 D10 -1.81941 0.00005 -0.05327 -0.02906 -0.08233 -1.90174 D11 1.30175 0.00015 -0.04122 -0.03504 -0.07626 1.22550 D12 0.29680 -0.00023 -0.06202 -0.02737 -0.08938 0.20742 D13 -2.86522 -0.00013 -0.04997 -0.03334 -0.08331 -2.94853 D14 2.36954 -0.00052 -0.05996 -0.03167 -0.09164 2.27789 D15 -0.79249 -0.00042 -0.04791 -0.03765 -0.08557 -0.87806 D16 -1.79460 0.00001 -0.05863 -0.03634 -0.09498 -1.88957 D17 1.32597 0.00011 -0.04698 -0.04225 -0.08923 1.23675 D18 2.39383 -0.00055 -0.06532 -0.03892 -0.10425 2.28958 D19 -0.76879 -0.00045 -0.05366 -0.04482 -0.09849 -0.86728 D20 0.32135 -0.00027 -0.06733 -0.03493 -0.10225 0.21909 D21 -2.84127 -0.00017 -0.05568 -0.04083 -0.09650 -2.93777 D22 3.11607 0.00010 0.01032 -0.00711 0.00321 3.11928 D23 -0.03582 0.00034 0.00479 0.01069 0.01549 -0.02033 D24 -0.00380 0.00001 -0.00171 -0.00102 -0.00273 -0.00653 D25 3.12750 0.00025 -0.00723 0.01678 0.00954 3.13704 D26 3.11715 0.00010 0.01080 -0.00751 0.00329 3.12044 D27 -0.03454 0.00034 0.00524 0.01035 0.01559 -0.01894 D28 -0.00333 0.00000 -0.00164 -0.00136 -0.00299 -0.00632 D29 3.12818 0.00024 -0.00720 0.01651 0.00931 3.13748 Item Value Threshold Converged? Maximum Force 0.000778 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.205945 0.001800 NO RMS Displacement 0.067361 0.001200 NO Predicted change in Energy=-1.416131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095594 -0.776973 1.055259 2 6 0 -0.089981 0.769646 1.055704 3 1 0 -0.324605 -1.179278 1.969918 4 1 0 1.159329 -0.990992 1.049741 5 1 0 -1.153603 0.984043 1.054658 6 1 0 0.334161 1.171835 1.968568 7 6 0 0.570381 1.423923 -0.134911 8 6 0 1.663248 2.154956 -0.066713 9 1 0 0.103570 1.253150 -1.088369 10 1 0 2.112923 2.586578 -0.940740 11 1 0 2.156082 2.351323 0.867964 12 6 0 -0.568917 -1.431528 -0.132663 13 6 0 -1.653896 -2.173681 -0.059379 14 1 0 -0.111384 -1.251669 -1.088969 15 1 0 -2.105968 -2.605749 -0.931944 16 1 0 -2.137640 -2.379032 0.878097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557712 0.000000 3 H 1.083983 2.165442 0.000000 4 H 1.085065 2.158856 1.756200 0.000000 5 H 2.159090 1.085015 2.490962 3.041454 0.000000 6 H 2.165386 1.083962 2.441660 2.490576 1.756115 7 C 2.546736 1.510536 3.465250 2.753557 2.140254 8 C 3.508926 2.500542 4.383667 3.376002 3.250101 9 H 2.952389 2.206419 3.931051 3.274495 2.499093 10 H 4.400807 3.484224 5.347443 4.203613 4.149689 11 H 3.750590 2.753497 4.453454 3.492511 3.585850 12 C 1.510357 2.546913 2.131706 2.139856 2.754373 13 C 2.500785 3.514601 2.621813 3.247019 3.385645 14 H 2.205876 2.947167 3.067164 2.501348 3.267991 15 H 3.484289 4.405478 3.691731 4.146887 4.211910 16 H 2.754145 3.760136 2.432813 3.581357 3.508529 6 7 8 9 10 6 H 0.000000 7 C 2.131660 0.000000 8 C 2.622092 1.316594 0.000000 9 H 3.066700 1.075247 2.071142 0.000000 10 H 3.691824 2.092980 1.073512 2.416056 0.000000 11 H 2.433499 2.092912 1.074740 3.040728 1.824450 12 C 3.465288 3.074346 4.224899 2.927987 4.898003 13 C 4.388327 4.230350 5.453493 3.986312 6.133987 14 H 3.926883 2.921270 3.974848 2.514026 4.438655 15 H 5.351386 4.902688 6.133508 4.449453 6.690245 16 H 4.461791 4.777240 5.991365 4.699230 6.784743 11 12 13 14 15 11 H 0.000000 12 C 4.768316 0.000000 13 C 5.987617 1.316564 0.000000 14 H 4.685354 1.075270 2.071112 0.000000 15 H 6.780656 2.092885 1.073508 2.415896 0.000000 16 H 6.388459 2.092915 1.074728 3.040725 1.824460 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 0.594828 0.749201 -0.500828 2 6 0 -0.596403 0.751213 0.502882 3 1 0 1.162790 1.663218 -0.370403 4 1 0 0.190129 0.743987 -1.507584 5 1 0 -0.192089 0.749864 1.509752 6 1 0 -1.164290 1.664720 0.368787 7 6 0 -1.507115 -0.438369 0.309962 8 6 0 -2.717821 -0.368839 -0.202654 9 1 0 -1.109340 -1.392243 0.606705 10 1 0 -3.326419 -1.242177 -0.341645 11 1 0 -3.151294 0.566295 -0.507108 12 6 0 1.505263 -0.439755 -0.304188 13 6 0 2.721104 -0.367811 0.195708 14 1 0 1.102744 -1.395638 -0.587865 15 1 0 3.329342 -1.241065 0.336755 16 1 0 3.159294 0.569203 0.487316 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8492262 1.6641601 1.5602953 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5574790791 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheopp_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000999 0.000491 -0.000061 Ang= -0.13 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=4722861. 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) = -231.691515729 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 -0.000189264 0.001215682 -0.000752927 2 6 0.000178300 -0.001191883 -0.000830617 3 1 0.000082901 -0.000117341 0.000428897 4 1 -0.000045401 -0.000202610 0.000067286 5 1 0.000038940 0.000211968 0.000065148 6 1 -0.000075014 0.000088345 0.000445952 7 6 0.000350934 0.000012278 0.000781925 8 6 0.000088096 -0.000328767 -0.000342139 9 1 -0.000130255 0.000042323 -0.000208832 10 1 -0.000216995 0.000163374 0.000037966 11 1 -0.000044430 0.000124040 0.000040057 12 6 -0.000296388 -0.000009207 0.000710460 13 6 -0.000134053 0.000362978 -0.000313939 14 1 0.000131227 -0.000077721 -0.000208040 15 1 0.000208517 -0.000156916 0.000035199 16 1 0.000052885 -0.000136544 0.000043606 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215682 RMS 0.000378112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000894654 RMS 0.000208844 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.49D-04 DEPred=-1.42D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 1.1545D+00 9.7545D-01 Trust test= 1.05D+00 RLast= 3.25D-01 DXMaxT set to 9.75D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00194 0.00266 0.00657 0.01716 0.01825 Eigenvalues --- 0.03205 0.03205 0.03250 0.03507 0.04145 Eigenvalues --- 0.05071 0.05452 0.05644 0.09204 0.09352 Eigenvalues --- 0.12755 0.12999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.16007 0.16214 0.21954 0.21999 Eigenvalues --- 0.22002 0.23387 0.28483 0.31520 0.31936 Eigenvalues --- 0.35167 0.35388 0.35404 0.36111 0.36380 Eigenvalues --- 0.36656 0.36693 0.36808 0.36818 0.37518 Eigenvalues --- 0.63029 0.63502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.44005405D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95962 0.18943 -0.14905 Iteration 1 RMS(Cart)= 0.01099001 RMS(Int)= 0.00003957 Iteration 2 RMS(Cart)= 0.00008620 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94365 -0.00089 0.00072 -0.00324 -0.00253 2.94112 R2 2.04843 0.00037 -0.00043 0.00128 0.00084 2.04927 R3 2.05048 0.00000 0.00029 -0.00022 0.00007 2.05055 R4 2.85416 -0.00019 -0.00011 -0.00054 -0.00065 2.85351 R5 2.05038 0.00000 0.00028 -0.00018 0.00010 2.05048 R6 2.04839 0.00038 -0.00043 0.00129 0.00086 2.04925 R7 2.85450 -0.00022 -0.00011 -0.00067 -0.00078 2.85372 R8 2.48800 -0.00018 0.00016 -0.00038 -0.00022 2.48778 R9 2.03192 0.00024 -0.00020 0.00072 0.00052 2.03245 R10 2.02864 -0.00006 0.00003 -0.00016 -0.00013 2.02852 R11 2.03097 0.00004 0.00000 0.00005 0.00006 2.03102 R12 2.48795 -0.00016 0.00016 -0.00035 -0.00019 2.48775 R13 2.03197 0.00023 -0.00020 0.00071 0.00051 2.03247 R14 2.02864 -0.00005 0.00003 -0.00015 -0.00012 2.02852 R15 2.03094 0.00004 0.00000 0.00007 0.00007 2.03101 A1 1.89871 -0.00014 -0.00033 -0.00038 -0.00072 1.89799 A2 1.88876 0.00007 0.00049 0.00023 0.00072 1.88947 A3 1.95854 0.00029 -0.00041 0.00246 0.00204 1.96058 A4 1.88716 -0.00008 0.00042 -0.00232 -0.00190 1.88526 A5 1.90950 0.00004 -0.00075 0.00136 0.00061 1.91011 A6 1.91967 -0.00019 0.00064 -0.00153 -0.00090 1.91877 A7 1.88912 0.00006 0.00051 0.00005 0.00055 1.88967 A8 1.89866 -0.00016 -0.00029 -0.00048 -0.00078 1.89788 A9 1.95816 0.00033 -0.00044 0.00263 0.00218 1.96034 A10 1.88711 -0.00007 0.00042 -0.00230 -0.00188 1.88524 A11 1.92006 -0.00021 0.00062 -0.00168 -0.00106 1.91900 A12 1.90924 0.00005 -0.00077 0.00159 0.00082 1.91006 A13 2.16827 0.00054 -0.00053 0.00263 0.00209 2.17036 A14 2.02678 -0.00024 0.00024 -0.00099 -0.00076 2.02601 A15 2.08804 -0.00029 0.00033 -0.00157 -0.00126 2.08678 A16 2.12795 -0.00010 0.00008 -0.00062 -0.00055 2.12740 A17 2.12602 0.00007 -0.00002 0.00038 0.00035 2.12637 A18 2.02921 0.00003 -0.00007 0.00026 0.00018 2.02939 A19 2.16892 0.00046 -0.00047 0.00225 0.00177 2.17069 A20 2.02617 -0.00019 0.00020 -0.00065 -0.00047 2.02570 A21 2.08800 -0.00027 0.00032 -0.00154 -0.00123 2.08677 A22 2.12784 -0.00010 0.00008 -0.00058 -0.00051 2.12733 A23 2.12609 0.00007 -0.00002 0.00036 0.00033 2.12643 A24 2.02925 0.00003 -0.00007 0.00024 0.00016 2.02941 D1 -1.10150 -0.00006 -0.00065 -0.00594 -0.00658 -1.10808 D2 0.94508 -0.00021 -0.00002 -0.00891 -0.00894 0.93615 D3 3.05985 -0.00005 -0.00148 -0.00554 -0.00703 3.05282 D4 3.13522 0.00007 -0.00124 -0.00310 -0.00433 3.13090 D5 -1.10138 -0.00007 -0.00061 -0.00607 -0.00668 -1.10806 D6 1.01338 0.00009 -0.00207 -0.00270 -0.00477 1.00861 D7 1.01387 0.00008 -0.00209 -0.00290 -0.00499 1.00888 D8 3.06045 -0.00007 -0.00146 -0.00588 -0.00734 3.05311 D9 -1.10797 0.00009 -0.00293 -0.00251 -0.00543 -1.11340 D10 -1.90174 -0.00002 -0.00580 -0.00689 -0.01269 -1.91443 D11 1.22550 0.00010 -0.00398 -0.00189 -0.00587 1.21962 D12 0.20742 0.00002 -0.00701 -0.00483 -0.01184 0.19558 D13 -2.94853 0.00014 -0.00519 0.00017 -0.00502 -2.95355 D14 2.27789 -0.00018 -0.00657 -0.00776 -0.01433 2.26356 D15 -0.87806 -0.00006 -0.00475 -0.00277 -0.00751 -0.88557 D16 -1.88957 -0.00005 -0.00620 -0.01069 -0.01689 -1.90646 D17 1.23675 0.00008 -0.00444 -0.00523 -0.00967 1.22707 D18 2.28958 -0.00020 -0.00697 -0.01134 -0.01831 2.27127 D19 -0.86728 -0.00007 -0.00521 -0.00588 -0.01109 -0.87838 D20 0.21909 -0.00001 -0.00740 -0.00849 -0.01588 0.20321 D21 -2.93777 0.00012 -0.00564 -0.00303 -0.00866 -2.94644 D22 3.11928 0.00029 0.00164 0.00855 0.01019 3.12947 D23 -0.02033 -0.00005 0.00020 0.00071 0.00091 -0.01942 D24 -0.00653 0.00016 -0.00018 0.00291 0.00273 -0.00380 D25 3.13704 -0.00018 -0.00162 -0.00493 -0.00655 3.13049 D26 3.12044 0.00028 0.00172 0.00804 0.00975 3.13019 D27 -0.01894 -0.00006 0.00027 0.00008 0.00034 -0.01860 D28 -0.00632 0.00015 -0.00016 0.00287 0.00271 -0.00361 D29 3.13748 -0.00019 -0.00161 -0.00510 -0.00670 3.13078 Item Value Threshold Converged? Maximum Force 0.000895 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.033965 0.001800 NO RMS Displacement 0.010948 0.001200 NO Predicted change in Energy=-1.393385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091487 -0.777624 1.051489 2 6 0 -0.084649 0.768753 1.051922 3 1 0 -0.327477 -1.176380 1.968794 4 1 0 1.153782 -0.998795 1.043758 5 1 0 -1.146889 0.990129 1.048631 6 1 0 0.338175 1.167314 1.967523 7 6 0 0.581549 1.422175 -0.135386 8 6 0 1.667335 2.163099 -0.063233 9 1 0 0.120800 1.247606 -1.091413 10 1 0 2.114543 2.600340 -0.935650 11 1 0 2.151670 2.369297 0.873802 12 6 0 -0.579164 -1.431183 -0.133086 13 6 0 -1.659631 -2.179331 -0.056005 14 1 0 -0.126023 -1.250617 -1.091648 15 1 0 -2.109736 -2.616795 -0.926817 16 1 0 -2.136476 -2.391438 0.883540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556376 0.000000 3 H 1.084430 2.164062 0.000000 4 H 1.085102 2.158241 1.755379 0.000000 5 H 2.158364 1.085068 2.492368 3.041205 0.000000 6 H 2.163968 1.084415 2.436390 2.492104 1.755327 7 C 2.547144 1.510126 3.465024 2.752985 2.139172 8 C 3.517635 2.501444 4.388682 3.389209 3.245298 9 H 2.948634 2.205764 3.929571 3.266852 2.500624 10 H 4.410455 3.484480 5.353772 4.218399 4.143319 11 H 3.765506 2.755828 4.462847 3.516917 3.579548 12 C 1.510010 2.547255 2.132176 2.138931 2.753457 13 C 2.501547 3.521259 2.623043 3.243214 3.395379 14 H 2.205463 2.945243 3.067964 2.502254 3.262500 15 H 3.484484 4.413425 3.692670 4.141454 4.223668 16 H 2.756161 3.771625 2.434465 3.576440 3.527256 6 7 8 9 10 6 H 0.000000 7 C 2.132231 0.000000 8 C 2.623399 1.316475 0.000000 9 H 3.067701 1.075524 2.070520 0.000000 10 H 3.692893 2.092502 1.073446 2.414366 0.000000 11 H 2.435108 2.093031 1.074770 3.040508 1.824520 12 C 3.465005 3.080408 4.239163 2.929889 4.914606 13 C 4.391574 4.242644 5.470416 3.998237 6.153326 14 H 3.926881 2.925562 3.990893 2.510386 4.458065 15 H 5.356207 4.917586 6.153002 4.464972 6.712906 16 H 4.468068 4.792652 6.009090 4.715758 6.804297 11 12 13 14 15 11 H 0.000000 12 C 4.786954 0.000000 13 C 6.006710 1.316463 0.000000 14 H 4.706873 1.075538 2.070512 0.000000 15 H 6.801685 2.092447 1.073445 2.414276 0.000000 16 H 6.407253 2.093045 1.074763 3.040520 1.824526 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 0.597190 0.745971 -0.497630 2 6 0 -0.598184 0.747236 0.499057 3 1 0 1.161616 1.662545 -0.366088 4 1 0 0.198414 0.739275 -1.506777 5 1 0 -0.199623 0.742911 1.508266 6 1 0 -1.162430 1.663571 0.365217 7 6 0 -1.511540 -0.438895 0.300679 8 6 0 -2.727045 -0.365042 -0.199522 9 1 0 -1.113673 -1.395550 0.589236 10 1 0 -3.339091 -1.236670 -0.333496 11 1 0 -3.164319 0.572667 -0.490422 12 6 0 1.510340 -0.439784 -0.296945 13 6 0 2.729132 -0.364402 0.194927 14 1 0 1.109408 -1.397720 -0.576931 15 1 0 3.340923 -1.236005 0.330216 16 1 0 3.169419 0.574471 0.477382 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9486703 1.6556616 1.5523652 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4545040010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheopp_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000250 0.000105 0.000009 Ang= -0.03 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=4722833. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691527621 A.U. after 9 cycles NFock= 9 Conv=0.81D-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 -0.000250572 0.000697935 -0.000224225 2 6 0.000246377 -0.000697880 -0.000263465 3 1 0.000041860 -0.000097935 0.000106267 4 1 0.000013926 -0.000130238 -0.000020696 5 1 -0.000019062 0.000140106 -0.000020535 6 1 -0.000032826 0.000091669 0.000109875 7 6 -0.000055479 0.000218860 0.000349764 8 6 -0.000176339 0.000199267 -0.000054461 9 1 0.000013324 -0.000105615 -0.000088162 10 1 0.000027718 -0.000095894 -0.000021344 11 1 0.000081169 -0.000096166 -0.000012306 12 6 0.000074355 -0.000213424 0.000302519 13 6 0.000158105 -0.000180206 -0.000049102 14 1 -0.000009922 0.000080438 -0.000084455 15 1 -0.000035451 0.000098967 -0.000020255 16 1 -0.000077183 0.000090117 -0.000009419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697935 RMS 0.000195465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353037 RMS 0.000090060 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.19D-05 DEPred=-1.39D-05 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 5.00D-02 DXNew= 1.6405D+00 1.4999D-01 Trust test= 8.53D-01 RLast= 5.00D-02 DXMaxT set to 9.75D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00190 0.00262 0.00654 0.01715 0.01958 Eigenvalues --- 0.03204 0.03205 0.03244 0.04128 0.04667 Eigenvalues --- 0.05246 0.05447 0.05524 0.09225 0.09339 Eigenvalues --- 0.12715 0.12771 0.15948 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16213 0.21567 0.21996 Eigenvalues --- 0.22002 0.22233 0.27169 0.31520 0.31750 Eigenvalues --- 0.35149 0.35168 0.35402 0.36110 0.36380 Eigenvalues --- 0.36656 0.36693 0.36799 0.36818 0.36997 Eigenvalues --- 0.63029 0.63385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.46616984D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03438 0.10960 -0.33147 0.18749 Iteration 1 RMS(Cart)= 0.00175383 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94112 -0.00035 -0.00063 -0.00106 -0.00170 2.93943 R2 2.04927 0.00011 0.00057 -0.00022 0.00035 2.04962 R3 2.05055 0.00004 -0.00031 0.00054 0.00023 2.05078 R4 2.85351 -0.00010 -0.00010 -0.00037 -0.00047 2.85303 R5 2.05048 0.00005 -0.00028 0.00053 0.00025 2.05073 R6 2.04925 0.00011 0.00055 -0.00019 0.00036 2.04961 R7 2.85372 -0.00013 -0.00016 -0.00041 -0.00058 2.85315 R8 2.48778 -0.00006 -0.00021 0.00013 -0.00008 2.48770 R9 2.03245 0.00009 0.00026 0.00004 0.00030 2.03274 R10 2.02852 -0.00001 -0.00003 -0.00001 -0.00005 2.02847 R11 2.03102 0.00001 -0.00007 0.00012 0.00005 2.03107 R12 2.48775 -0.00005 -0.00021 0.00015 -0.00006 2.48770 R13 2.03247 0.00008 0.00026 0.00002 0.00028 2.03275 R14 2.02852 -0.00001 -0.00004 0.00000 -0.00004 2.02848 R15 2.03101 0.00001 -0.00006 0.00011 0.00005 2.03106 A1 1.89799 -0.00001 -0.00014 0.00045 0.00032 1.89831 A2 1.88947 0.00006 -0.00026 0.00120 0.00094 1.89041 A3 1.96058 0.00013 0.00110 -0.00019 0.00092 1.96150 A4 1.88526 -0.00003 -0.00061 -0.00051 -0.00113 1.88413 A5 1.91011 -0.00002 0.00049 -0.00034 0.00014 1.91026 A6 1.91877 -0.00013 -0.00065 -0.00061 -0.00126 1.91751 A7 1.88967 0.00005 -0.00028 0.00110 0.00082 1.89049 A8 1.89788 -0.00001 -0.00018 0.00054 0.00036 1.89824 A9 1.96034 0.00015 0.00110 -0.00005 0.00106 1.96140 A10 1.88524 -0.00003 -0.00059 -0.00052 -0.00112 1.88411 A11 1.91900 -0.00014 -0.00063 -0.00077 -0.00140 1.91760 A12 1.91006 -0.00002 0.00051 -0.00030 0.00021 1.91027 A13 2.17036 0.00021 0.00081 0.00040 0.00123 2.17158 A14 2.02601 -0.00012 -0.00036 -0.00034 -0.00069 2.02533 A15 2.08678 -0.00009 -0.00050 -0.00006 -0.00055 2.08624 A16 2.12740 -0.00005 -0.00007 -0.00034 -0.00041 2.12699 A17 2.12637 0.00003 -0.00002 0.00033 0.00031 2.12669 A18 2.02939 0.00002 0.00010 0.00001 0.00011 2.02950 A19 2.17069 0.00018 0.00072 0.00029 0.00102 2.17172 A20 2.02570 -0.00009 -0.00025 -0.00028 -0.00051 2.02518 A21 2.08677 -0.00009 -0.00052 -0.00001 -0.00052 2.08625 A22 2.12733 -0.00004 -0.00007 -0.00029 -0.00036 2.12697 A23 2.12643 0.00003 -0.00001 0.00029 0.00028 2.12671 A24 2.02941 0.00001 0.00010 0.00000 0.00010 2.02951 D1 -1.10808 -0.00003 -0.00093 0.00047 -0.00046 -1.10854 D2 0.93615 -0.00004 -0.00189 0.00075 -0.00114 0.93501 D3 3.05282 0.00002 -0.00065 0.00071 0.00006 3.05288 D4 3.13090 -0.00002 0.00003 0.00016 0.00019 3.13109 D5 -1.10806 -0.00003 -0.00094 0.00044 -0.00049 -1.10855 D6 1.00861 0.00003 0.00031 0.00041 0.00071 1.00932 D7 1.00888 0.00002 0.00032 0.00023 0.00054 1.00942 D8 3.05311 0.00001 -0.00065 0.00051 -0.00014 3.05297 D9 -1.11340 0.00007 0.00059 0.00047 0.00106 -1.11234 D10 -1.91443 0.00004 -0.00082 0.00157 0.00076 -1.91367 D11 1.21962 -0.00002 -0.00230 0.00144 -0.00086 1.21876 D12 0.19558 0.00010 0.00008 0.00179 0.00187 0.19745 D13 -2.95355 0.00004 -0.00140 0.00166 0.00025 -2.95330 D14 2.26356 -0.00003 -0.00077 0.00060 -0.00017 2.26339 D15 -0.88557 -0.00009 -0.00226 0.00047 -0.00179 -0.88736 D16 -1.90646 0.00002 -0.00163 -0.00040 -0.00203 -1.90849 D17 1.22707 -0.00003 -0.00306 -0.00033 -0.00339 1.22368 D18 2.27127 -0.00004 -0.00157 -0.00123 -0.00280 2.26847 D19 -0.87838 -0.00010 -0.00301 -0.00116 -0.00417 -0.88254 D20 0.20321 0.00009 -0.00077 0.00005 -0.00072 0.20249 D21 -2.94644 0.00003 -0.00220 0.00011 -0.00209 -2.94853 D22 3.12947 -0.00011 -0.00141 -0.00029 -0.00170 3.12777 D23 -0.01942 0.00008 0.00123 0.00038 0.00161 -0.01781 D24 -0.00380 -0.00005 0.00007 -0.00036 -0.00029 -0.00410 D25 3.13049 0.00014 0.00271 0.00031 0.00302 3.13351 D26 3.13019 -0.00012 -0.00152 -0.00052 -0.00204 3.12815 D27 -0.01860 0.00007 0.00113 0.00009 0.00122 -0.01738 D28 -0.00361 -0.00006 0.00001 -0.00039 -0.00037 -0.00398 D29 3.13078 0.00013 0.00266 0.00023 0.00289 3.13367 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.004891 0.001800 NO RMS Displacement 0.001753 0.001200 NO Predicted change in Energy=-2.228844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091377 -0.777759 1.052041 2 6 0 -0.083683 0.767836 1.052461 3 1 0 -0.327353 -1.176580 1.969642 4 1 0 1.153444 -1.000620 1.044452 5 1 0 -1.145729 0.990781 1.049228 6 1 0 0.338800 1.166509 1.968399 7 6 0 0.581630 1.422047 -0.134520 8 6 0 1.666193 2.164824 -0.063800 9 1 0 0.121512 1.245197 -1.090608 10 1 0 2.112529 2.600687 -0.937323 11 1 0 2.152001 2.371541 0.872387 12 6 0 -0.578585 -1.431974 -0.132243 13 6 0 -1.659614 -2.179408 -0.056672 14 1 0 -0.124903 -1.251160 -1.090667 15 1 0 -2.109260 -2.615332 -0.928468 16 1 0 -2.139064 -2.390038 0.881911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555477 0.000000 3 H 1.084613 2.163642 0.000000 4 H 1.085224 2.158237 1.754907 0.000000 5 H 2.158281 1.085199 2.492861 3.041694 0.000000 6 H 2.163587 1.084608 2.435945 2.492745 1.754874 7 C 2.547042 1.509821 3.465056 2.754317 2.137995 8 C 3.519083 2.501936 4.390227 3.392812 3.244090 9 H 2.946898 2.205159 3.928310 3.266047 2.499906 10 H 4.410955 3.484528 5.354551 4.220982 4.141791 11 H 3.767829 2.757278 4.465460 3.521107 3.579497 12 C 1.509760 2.547079 2.132197 2.137897 2.754500 13 C 2.501966 3.521361 2.624221 3.242732 3.396645 14 H 2.205013 2.944663 3.067905 2.501134 3.263057 15 H 3.484521 4.412806 3.693811 4.140645 4.224183 16 H 2.757401 3.771717 2.436789 3.577362 3.527698 6 7 8 9 10 6 H 0.000000 7 C 2.132260 0.000000 8 C 2.624584 1.316433 0.000000 9 H 3.067724 1.075681 2.070287 0.000000 10 H 3.694076 2.092209 1.073421 2.413504 0.000000 11 H 2.437425 2.093195 1.074797 3.040541 1.824586 12 C 3.465026 3.080834 4.240362 2.928454 4.914530 13 C 4.392008 4.242607 5.471142 3.996168 6.152554 14 H 3.926580 2.925653 3.991420 2.508490 4.457168 15 H 5.356039 4.916469 6.152364 4.461649 6.710472 16 H 4.468702 4.792422 6.010086 4.713383 6.803896 11 12 13 14 15 11 H 0.000000 12 C 4.788748 0.000000 13 C 6.008552 1.316432 0.000000 14 H 4.707636 1.075684 2.070296 0.000000 15 H 6.802229 2.092193 1.073423 2.413492 0.000000 16 H 6.409834 2.093201 1.074791 3.040551 1.824587 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 0.597459 0.746588 -0.497084 2 6 0 -0.598065 0.747371 0.498021 3 1 0 1.161776 1.663400 -0.365228 4 1 0 0.200434 0.740498 -1.507057 5 1 0 -0.201135 0.742637 1.508012 6 1 0 -1.162194 1.664101 0.364835 7 6 0 -1.511544 -0.438349 0.300072 8 6 0 -2.727821 -0.365706 -0.198314 9 1 0 -1.112172 -1.395197 0.586489 10 1 0 -3.338205 -1.238382 -0.332853 11 1 0 -3.166284 0.571292 -0.489819 12 6 0 1.510743 -0.438963 -0.297691 13 6 0 2.729141 -0.365312 0.195334 14 1 0 1.109373 -1.396633 -0.578523 15 1 0 3.339368 -1.237956 0.330809 16 1 0 3.169558 0.572467 0.481306 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9488516 1.6554326 1.5519675 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4572587025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheopp_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000150 0.000025 0.000006 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722833. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691530220 A.U. after 8 cycles NFock= 8 Conv=0.80D-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 -0.000048656 0.000103806 0.000023085 2 6 0.000047108 -0.000104043 0.000011839 3 1 0.000004531 -0.000019307 0.000000445 4 1 0.000004371 0.000025334 0.000005000 5 1 -0.000009852 -0.000017214 0.000009390 6 1 0.000002821 0.000016063 -0.000001719 7 6 0.000032004 0.000039239 -0.000006042 8 6 -0.000018815 0.000000014 0.000007947 9 1 0.000003388 -0.000005551 -0.000000878 10 1 0.000003541 0.000000796 -0.000007545 11 1 -0.000007232 -0.000009792 -0.000010005 12 6 -0.000031631 -0.000040899 -0.000022202 13 6 0.000013041 0.000011663 0.000005393 14 1 0.000002604 -0.000009545 0.000000217 15 1 -0.000005179 0.000001438 -0.000006530 16 1 0.000007956 0.000008000 -0.000008394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104043 RMS 0.000027362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085937 RMS 0.000015816 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.60D-06 DEPred=-2.23D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 1.6405D+00 3.0677D-02 Trust test= 1.17D+00 RLast= 1.02D-02 DXMaxT set to 9.75D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00263 0.00633 0.01715 0.01960 Eigenvalues --- 0.03197 0.03205 0.03226 0.04118 0.04777 Eigenvalues --- 0.05157 0.05252 0.05442 0.09240 0.09314 Eigenvalues --- 0.12778 0.13109 0.15900 0.15999 0.16000 Eigenvalues --- 0.16000 0.16015 0.16222 0.20038 0.21993 Eigenvalues --- 0.22007 0.22023 0.26019 0.31518 0.32292 Eigenvalues --- 0.35081 0.35167 0.35403 0.36127 0.36380 Eigenvalues --- 0.36656 0.36698 0.36728 0.36818 0.36904 Eigenvalues --- 0.63029 0.63229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.95631408D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99550 0.01212 -0.00627 -0.02115 0.01980 Iteration 1 RMS(Cart)= 0.00134394 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93943 -0.00009 -0.00012 -0.00026 -0.00038 2.93905 R2 2.04962 0.00001 0.00006 -0.00004 0.00002 2.04965 R3 2.05078 0.00000 -0.00004 0.00005 0.00001 2.05079 R4 2.85303 0.00004 0.00002 0.00010 0.00012 2.85315 R5 2.05073 0.00001 -0.00004 0.00007 0.00003 2.05076 R6 2.04961 0.00001 0.00006 -0.00004 0.00002 2.04964 R7 2.85315 0.00003 0.00002 0.00005 0.00007 2.85322 R8 2.48770 -0.00002 -0.00002 -0.00002 -0.00004 2.48766 R9 2.03274 0.00000 0.00003 -0.00002 0.00001 2.03275 R10 2.02847 0.00001 -0.00001 0.00003 0.00002 2.02849 R11 2.03107 -0.00001 0.00000 -0.00004 -0.00003 2.03104 R12 2.48770 -0.00003 -0.00002 -0.00002 -0.00004 2.48766 R13 2.03275 0.00000 0.00003 -0.00002 0.00001 2.03276 R14 2.02848 0.00001 -0.00001 0.00002 0.00002 2.02849 R15 2.03106 -0.00001 0.00000 -0.00003 -0.00003 2.03103 A1 1.89831 0.00001 0.00006 0.00008 0.00014 1.89845 A2 1.89041 -0.00003 -0.00008 -0.00007 -0.00015 1.89026 A3 1.96150 0.00002 0.00004 0.00004 0.00009 1.96159 A4 1.88413 0.00000 -0.00006 -0.00002 -0.00008 1.88405 A5 1.91026 -0.00001 0.00012 -0.00014 -0.00002 1.91024 A6 1.91751 0.00001 -0.00009 0.00011 0.00002 1.91754 A7 1.89049 -0.00003 -0.00008 -0.00008 -0.00017 1.89033 A8 1.89824 0.00001 0.00005 0.00011 0.00016 1.89841 A9 1.96140 0.00002 0.00005 0.00006 0.00011 1.96151 A10 1.88411 0.00000 -0.00006 -0.00001 -0.00008 1.88403 A11 1.91760 0.00001 -0.00009 0.00010 0.00001 1.91761 A12 1.91027 -0.00002 0.00013 -0.00018 -0.00005 1.91023 A13 2.17158 0.00001 0.00008 0.00001 0.00009 2.17167 A14 2.02533 -0.00001 -0.00003 -0.00004 -0.00007 2.02526 A15 2.08624 0.00000 -0.00005 0.00003 -0.00002 2.08622 A16 2.12699 0.00000 -0.00002 0.00001 0.00000 2.12699 A17 2.12669 -0.00001 0.00001 -0.00003 -0.00003 2.12666 A18 2.02950 0.00000 0.00001 0.00002 0.00003 2.02953 A19 2.17172 0.00000 0.00007 -0.00002 0.00005 2.17177 A20 2.02518 0.00000 -0.00003 0.00000 -0.00002 2.02516 A21 2.08625 0.00000 -0.00005 0.00002 -0.00002 2.08622 A22 2.12697 0.00000 -0.00001 0.00002 0.00001 2.12697 A23 2.12671 -0.00001 0.00001 -0.00004 -0.00004 2.12667 A24 2.02951 0.00000 0.00001 0.00002 0.00003 2.02954 D1 -1.10854 0.00000 0.00010 0.00096 0.00106 -1.10748 D2 0.93501 0.00000 0.00001 0.00096 0.00096 0.93597 D3 3.05288 0.00000 0.00024 0.00085 0.00109 3.05397 D4 3.13109 0.00001 0.00019 0.00098 0.00117 3.13225 D5 -1.10855 0.00000 0.00010 0.00097 0.00107 -1.10748 D6 1.00932 0.00001 0.00033 0.00087 0.00119 1.01051 D7 1.00942 0.00001 0.00033 0.00086 0.00119 1.01061 D8 3.05297 0.00000 0.00024 0.00085 0.00109 3.05406 D9 -1.11234 0.00000 0.00047 0.00075 0.00121 -1.11113 D10 -1.91367 0.00000 0.00100 0.00057 0.00158 -1.91210 D11 1.21876 -0.00001 0.00079 0.00072 0.00152 1.22028 D12 0.19745 0.00001 0.00119 0.00060 0.00179 0.19924 D13 -2.95330 0.00001 0.00098 0.00075 0.00173 -2.95157 D14 2.26339 0.00001 0.00113 0.00056 0.00169 2.26508 D15 -0.88736 0.00001 0.00093 0.00071 0.00163 -0.88573 D16 -1.90849 -0.00001 0.00109 -0.00085 0.00024 -1.90825 D17 1.22368 -0.00001 0.00089 -0.00067 0.00022 1.22390 D18 2.26847 0.00000 0.00122 -0.00085 0.00036 2.26884 D19 -0.88254 0.00000 0.00102 -0.00067 0.00035 -0.88219 D20 0.20249 0.00001 0.00128 -0.00079 0.00048 0.20297 D21 -2.94853 0.00000 0.00108 -0.00061 0.00047 -2.94806 D22 3.12777 0.00000 -0.00015 0.00012 -0.00002 3.12774 D23 -0.01781 0.00000 -0.00009 0.00021 0.00013 -0.01769 D24 -0.00410 0.00000 0.00006 -0.00006 -0.00001 -0.00410 D25 3.13351 0.00001 0.00011 0.00003 0.00014 3.13365 D26 3.12815 -0.00001 -0.00016 0.00004 -0.00012 3.12803 D27 -0.01738 0.00000 -0.00010 0.00014 0.00004 -0.01734 D28 -0.00398 0.00000 0.00006 -0.00011 -0.00006 -0.00404 D29 3.13367 0.00000 0.00011 -0.00001 0.00010 3.13377 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004465 0.001800 NO RMS Displacement 0.001344 0.001200 NO Predicted change in Energy=-8.484806D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091621 -0.777891 1.052637 2 6 0 -0.083531 0.767492 1.053069 3 1 0 -0.327452 -1.176936 1.969999 4 1 0 1.153747 -1.000516 1.045609 5 1 0 -1.145649 0.990187 1.050474 6 1 0 0.339358 1.166412 1.968728 7 6 0 0.580937 1.421845 -0.134356 8 6 0 1.665572 2.164560 -0.064471 9 1 0 0.120043 1.245093 -1.090095 10 1 0 2.111217 2.600465 -0.938337 11 1 0 2.152198 2.371064 0.871318 12 6 0 -0.577614 -1.432213 -0.132079 13 6 0 -1.659552 -2.178384 -0.057408 14 1 0 -0.122540 -1.252517 -1.090056 15 1 0 -2.108623 -2.614312 -0.929508 16 1 0 -2.140437 -2.387799 0.880695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555277 0.000000 3 H 1.084626 2.163576 0.000000 4 H 1.085230 2.157954 1.754871 0.000000 5 H 2.157995 1.085216 2.492267 3.041405 0.000000 6 H 2.163541 1.084621 2.436374 2.492179 1.754847 7 C 2.547002 1.509859 3.465133 2.754680 2.138048 8 C 3.518987 2.502010 4.390536 3.392926 3.244259 9 H 2.946960 2.205152 3.928187 3.266885 2.499797 10 H 4.410900 3.484596 5.354838 4.221357 4.141925 11 H 3.767595 2.757347 4.465879 3.520630 3.579764 12 C 1.509822 2.547037 2.132248 2.137972 2.754836 13 C 2.502036 3.520680 2.624456 3.243251 3.395783 14 H 2.205055 2.945326 3.067840 2.500697 3.264712 15 H 3.484597 4.412280 3.694017 4.141073 4.223750 16 H 2.757435 3.770469 2.437147 3.578184 3.525510 6 7 8 9 10 6 H 0.000000 7 C 2.132269 0.000000 8 C 2.624698 1.316413 0.000000 9 H 3.067684 1.075686 2.070262 0.000000 10 H 3.694188 2.092197 1.073432 2.413471 0.000000 11 H 2.437598 2.093146 1.074779 3.040495 1.824598 12 C 3.465123 3.080242 4.239485 2.927881 4.913488 13 C 4.391871 4.241151 5.469704 3.994196 6.150784 14 H 3.926923 2.925825 3.990687 2.509363 4.456250 15 H 5.355955 4.914933 6.150647 4.459568 6.708281 16 H 4.468290 4.790573 6.008578 4.710805 6.802075 11 12 13 14 15 11 H 0.000000 12 C 4.787859 0.000000 13 C 6.007450 1.316411 0.000000 14 H 4.706566 1.075688 2.070266 0.000000 15 H 6.800849 2.092186 1.073432 2.413460 0.000000 16 H 6.408868 2.093149 1.074775 3.040499 1.824597 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 0.597446 0.747274 -0.497161 2 6 0 -0.597899 0.747861 0.497844 3 1 0 1.162125 1.663826 -0.364932 4 1 0 0.200243 0.741944 -1.507075 5 1 0 -0.200771 0.743569 1.507777 6 1 0 -1.162459 1.664334 0.364608 7 6 0 -1.511013 -0.438273 0.300397 8 6 0 -2.727254 -0.366376 -0.198130 9 1 0 -1.111302 -1.394825 0.587348 10 1 0 -3.337280 -1.239377 -0.332272 11 1 0 -3.165983 0.570278 -0.490271 12 6 0 1.510421 -0.438738 -0.298626 13 6 0 2.728237 -0.366075 0.195927 14 1 0 1.109244 -1.395908 -0.581444 15 1 0 3.338153 -1.239045 0.330776 16 1 0 3.168402 0.571168 0.483973 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9387900 1.6561856 1.5525336 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4659983597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheopp_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 -0.000001 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722833. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691530317 A.U. after 8 cycles NFock= 8 Conv=0.67D-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 -0.000000834 0.000006837 0.000019929 2 6 -0.000002285 -0.000005037 0.000014954 3 1 0.000000765 -0.000003124 -0.000003626 4 1 -0.000002496 -0.000001251 -0.000006201 5 1 0.000001179 0.000006432 -0.000003814 6 1 0.000003625 -0.000001247 -0.000002543 7 6 -0.000008828 0.000007281 -0.000018269 8 6 0.000001413 -0.000000615 0.000007130 9 1 0.000002355 -0.000004565 0.000002461 10 1 -0.000000611 0.000000086 0.000000788 11 1 -0.000000493 0.000001629 0.000000971 12 6 0.000010736 -0.000009094 -0.000024347 13 6 -0.000008270 0.000010361 0.000006380 14 1 0.000002674 -0.000005117 0.000003361 15 1 -0.000000397 0.000000906 0.000000955 16 1 0.000001468 -0.000003483 0.000001873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024347 RMS 0.000007179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017463 RMS 0.000004296 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -9.74D-08 DEPred=-8.48D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.38D-03 DXMaxT set to 9.75D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00267 0.00473 0.01714 0.01971 Eigenvalues --- 0.03193 0.03205 0.03265 0.04116 0.04796 Eigenvalues --- 0.05246 0.05341 0.05442 0.09224 0.09243 Eigenvalues --- 0.12779 0.13441 0.15914 0.15997 0.16000 Eigenvalues --- 0.16000 0.16023 0.16226 0.21433 0.21959 Eigenvalues --- 0.21997 0.22582 0.27202 0.31488 0.32277 Eigenvalues --- 0.35089 0.35170 0.35399 0.36117 0.36380 Eigenvalues --- 0.36656 0.36731 0.36818 0.36883 0.36979 Eigenvalues --- 0.63029 0.63589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.28574800D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.13332 -0.12460 -0.01128 0.00000 0.00257 Iteration 1 RMS(Cart)= 0.00064887 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93905 0.00000 -0.00007 0.00000 -0.00007 2.93898 R2 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R3 2.05079 0.00000 0.00000 -0.00001 0.00000 2.05078 R4 2.85315 0.00001 0.00002 0.00003 0.00005 2.85320 R5 2.05076 0.00000 0.00000 0.00000 0.00001 2.05077 R6 2.04964 0.00000 0.00000 0.00000 0.00001 2.04964 R7 2.85322 0.00000 0.00001 0.00001 0.00002 2.85324 R8 2.48766 0.00000 -0.00001 0.00000 -0.00001 2.48765 R9 2.03275 0.00000 0.00000 0.00000 0.00000 2.03275 R10 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R11 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R12 2.48766 0.00000 -0.00001 0.00000 0.00000 2.48765 R13 2.03276 0.00000 0.00000 -0.00001 0.00000 2.03275 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03103 0.00000 0.00000 0.00000 0.00000 2.03103 A1 1.89845 0.00000 0.00004 -0.00001 0.00003 1.89848 A2 1.89026 0.00000 -0.00002 0.00006 0.00004 1.89030 A3 1.96159 0.00000 0.00000 0.00003 0.00003 1.96161 A4 1.88405 0.00000 -0.00002 0.00001 -0.00001 1.88404 A5 1.91024 0.00000 0.00001 -0.00004 -0.00003 1.91021 A6 1.91754 -0.00001 -0.00001 -0.00005 -0.00006 1.91748 A7 1.89033 0.00000 -0.00003 0.00004 0.00001 1.89034 A8 1.89841 0.00000 0.00004 0.00000 0.00004 1.89845 A9 1.96151 0.00001 0.00001 0.00005 0.00005 1.96156 A10 1.88403 0.00000 -0.00002 0.00001 -0.00001 1.88403 A11 1.91761 -0.00001 -0.00001 -0.00007 -0.00008 1.91753 A12 1.91023 0.00000 0.00001 -0.00003 -0.00002 1.91020 A13 2.17167 -0.00001 0.00001 -0.00005 -0.00004 2.17164 A14 2.02526 0.00000 -0.00001 0.00001 0.00000 2.02526 A15 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A16 2.12699 0.00000 0.00000 0.00000 0.00000 2.12698 A17 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A18 2.02953 0.00000 0.00000 0.00000 0.00001 2.02954 A19 2.17177 -0.00002 0.00001 -0.00008 -0.00007 2.17170 A20 2.02516 0.00001 -0.00001 0.00004 0.00003 2.02519 A21 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A22 2.12697 0.00000 0.00000 0.00000 0.00000 2.12697 A23 2.12667 0.00000 0.00000 0.00000 -0.00001 2.12667 A24 2.02954 0.00000 0.00000 0.00000 0.00000 2.02954 D1 -1.10748 0.00000 0.00020 0.00005 0.00025 -1.10723 D2 0.93597 0.00000 0.00019 0.00009 0.00028 0.93625 D3 3.05397 0.00000 0.00023 0.00009 0.00031 3.05428 D4 3.13225 0.00000 0.00021 0.00002 0.00022 3.13247 D5 -1.10748 0.00000 0.00020 0.00005 0.00025 -1.10724 D6 1.01051 0.00000 0.00024 0.00005 0.00028 1.01080 D7 1.01061 0.00000 0.00023 0.00002 0.00025 1.01086 D8 3.05406 0.00000 0.00022 0.00005 0.00028 3.05434 D9 -1.11113 0.00000 0.00026 0.00005 0.00032 -1.11082 D10 -1.91210 0.00001 0.00046 0.00066 0.00112 -1.91097 D11 1.22028 0.00000 0.00041 0.00058 0.00099 1.22127 D12 0.19924 0.00001 0.00051 0.00064 0.00116 0.20040 D13 -2.95157 0.00000 0.00046 0.00056 0.00102 -2.95055 D14 2.26508 0.00000 0.00050 0.00060 0.00110 2.26618 D15 -0.88573 0.00000 0.00044 0.00052 0.00096 -0.88477 D16 -1.90825 0.00000 0.00030 -0.00056 -0.00026 -1.90851 D17 1.22390 0.00000 0.00025 -0.00057 -0.00032 1.22358 D18 2.26884 0.00000 0.00034 -0.00059 -0.00025 2.26858 D19 -0.88219 0.00000 0.00029 -0.00060 -0.00031 -0.88251 D20 0.20297 0.00000 0.00036 -0.00055 -0.00019 0.20279 D21 -2.94806 0.00000 0.00031 -0.00056 -0.00025 -2.94830 D22 3.12774 0.00000 -0.00005 0.00003 -0.00002 3.12773 D23 -0.01769 0.00000 -0.00001 -0.00004 -0.00005 -0.01774 D24 -0.00410 0.00000 0.00000 0.00005 0.00004 -0.00406 D25 3.13365 0.00000 0.00004 -0.00003 0.00001 3.13366 D26 3.12803 0.00000 -0.00007 -0.00005 -0.00011 3.12792 D27 -0.01734 0.00000 -0.00003 -0.00014 -0.00017 -0.01751 D28 -0.00404 0.00000 -0.00001 0.00004 0.00003 -0.00402 D29 3.13377 0.00000 0.00003 -0.00006 -0.00003 3.13374 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002612 0.001800 NO RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-1.855599D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091880 -0.778110 1.052756 2 6 0 -0.083383 0.767224 1.053201 3 1 0 -0.327256 -1.177237 1.970056 4 1 0 1.154013 -1.000695 1.045811 5 1 0 -1.145518 0.989855 1.050752 6 1 0 0.339615 1.166230 1.968776 7 6 0 0.580780 1.421685 -0.134352 8 6 0 1.665193 2.164730 -0.064582 9 1 0 0.119883 1.244663 -1.090037 10 1 0 2.110657 2.600698 -0.938510 11 1 0 2.151788 2.371479 0.871167 12 6 0 -0.577171 -1.432505 -0.132057 13 6 0 -1.659744 -2.177769 -0.057577 14 1 0 -0.121476 -1.253558 -1.089877 15 1 0 -2.108746 -2.613723 -0.929699 16 1 0 -2.141219 -2.386416 0.880395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555241 0.000000 3 H 1.084627 2.163568 0.000000 4 H 1.085228 2.157949 1.754866 0.000000 5 H 2.157976 1.085219 2.492180 3.041408 0.000000 6 H 2.163544 1.084625 2.436505 2.492122 1.754850 7 C 2.547027 1.509872 3.465178 2.754869 2.138002 8 C 3.519100 2.501995 4.390712 3.393257 3.244133 9 H 2.946855 2.205161 3.928066 3.266941 2.499829 10 H 4.411003 3.484588 5.354995 4.221697 4.141818 11 H 3.767772 2.757310 4.466162 3.521024 3.579576 12 C 1.509849 2.547051 2.132251 2.137950 2.754975 13 C 2.502013 3.520188 2.624478 3.243485 3.395094 14 H 2.205096 2.945810 3.067794 2.500395 3.265557 15 H 3.484589 4.411892 3.694019 4.141268 4.223242 16 H 2.757370 3.769615 2.437198 3.578567 3.524153 6 7 8 9 10 6 H 0.000000 7 C 2.132267 0.000000 8 C 2.624634 1.316410 0.000000 9 H 3.067698 1.075685 2.070281 0.000000 10 H 3.694131 2.092192 1.073432 2.413499 0.000000 11 H 2.437486 2.093142 1.074778 3.040506 1.824600 12 C 3.465172 3.080139 4.239440 2.927599 4.913401 13 C 4.391568 4.240508 5.469237 3.993255 6.150261 14 H 3.927256 2.926280 3.991003 2.509853 4.456526 15 H 5.355714 4.914331 6.150176 4.458659 6.707729 16 H 4.467707 4.789637 6.007885 4.709556 6.801336 11 12 13 14 15 11 H 0.000000 12 C 4.787898 0.000000 13 C 6.007162 1.316408 0.000000 14 H 4.706837 1.075686 2.070285 0.000000 15 H 6.800552 2.092184 1.073432 2.413494 0.000000 16 H 6.408397 2.093144 1.074776 3.040510 1.824599 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 0.597486 0.747504 -0.497306 2 6 0 -0.597779 0.747883 0.497740 3 1 0 1.162259 1.663968 -0.364862 4 1 0 0.200268 0.742467 -1.507213 5 1 0 -0.200608 0.743525 1.507660 6 1 0 -1.162473 1.664298 0.364642 7 6 0 -1.510803 -0.438342 0.300335 8 6 0 -2.727189 -0.366463 -0.197836 9 1 0 -1.110865 -1.394900 0.586945 10 1 0 -3.337159 -1.239501 -0.331991 11 1 0 -3.166104 0.570211 -0.489628 12 6 0 1.510425 -0.438642 -0.299197 13 6 0 2.727819 -0.366269 0.196426 14 1 0 1.109545 -1.395596 -0.583158 15 1 0 3.337722 -1.239284 0.331031 16 1 0 3.167655 0.570785 0.485594 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9358484 1.6564049 1.5527267 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4683773946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheopp_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 0.000001 0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722833. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691530341 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -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 0.000009550 -0.000019906 0.000008183 2 6 -0.000012473 0.000020518 0.000005620 3 1 0.000000801 0.000002961 -0.000003145 4 1 -0.000000530 0.000002337 -0.000000844 5 1 0.000000120 0.000000915 0.000000162 6 1 0.000002307 -0.000005410 -0.000002870 7 6 -0.000001901 -0.000009838 -0.000007701 8 6 0.000001473 0.000005155 0.000001373 9 1 0.000001631 -0.000002550 0.000002632 10 1 0.000000006 0.000001437 0.000001157 11 1 0.000001085 0.000000212 0.000000742 12 6 0.000003471 0.000009293 -0.000011508 13 6 -0.000005762 0.000000870 0.000000990 14 1 0.000001377 -0.000003978 0.000002786 15 1 -0.000000844 -0.000000618 0.000001107 16 1 -0.000000311 -0.000001400 0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020518 RMS 0.000006023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011243 RMS 0.000003039 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -2.42D-08 DEPred=-1.86D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 2.82D-03 DXMaxT set to 9.75D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00257 0.00282 0.01713 0.02007 Eigenvalues --- 0.03187 0.03205 0.03253 0.04114 0.04878 Eigenvalues --- 0.05239 0.05357 0.05443 0.09243 0.09931 Eigenvalues --- 0.12778 0.13781 0.15922 0.15984 0.16000 Eigenvalues --- 0.16000 0.16041 0.16216 0.21272 0.21846 Eigenvalues --- 0.21996 0.23408 0.27499 0.31454 0.32929 Eigenvalues --- 0.35108 0.35169 0.35394 0.36129 0.36380 Eigenvalues --- 0.36655 0.36722 0.36817 0.36882 0.37130 Eigenvalues --- 0.63029 0.64154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.02288349D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.66128 -0.67317 -0.00113 0.01437 -0.00135 Iteration 1 RMS(Cart)= 0.00069101 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93898 0.00001 -0.00002 0.00000 -0.00002 2.93896 R2 2.04965 0.00000 0.00000 -0.00001 -0.00001 2.04964 R3 2.05078 0.00000 -0.00001 0.00000 -0.00001 2.05078 R4 2.85320 0.00000 0.00004 0.00001 0.00005 2.85325 R5 2.05077 0.00000 0.00000 0.00001 0.00001 2.05077 R6 2.04964 0.00000 0.00000 -0.00001 -0.00001 2.04964 R7 2.85324 0.00000 0.00002 -0.00001 0.00002 2.85326 R8 2.48765 0.00001 0.00000 0.00001 0.00001 2.48766 R9 2.03275 0.00000 0.00000 0.00000 -0.00001 2.03274 R10 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R11 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R12 2.48765 0.00001 0.00000 0.00001 0.00001 2.48766 R13 2.03275 0.00000 -0.00001 0.00000 -0.00001 2.03274 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03103 0.00000 0.00000 0.00000 0.00000 2.03103 A1 1.89848 0.00000 0.00001 -0.00003 -0.00001 1.89847 A2 1.89030 0.00000 0.00002 0.00000 0.00002 1.89031 A3 1.96161 -0.00001 0.00001 -0.00004 -0.00003 1.96158 A4 1.88404 0.00000 0.00001 0.00001 0.00002 1.88406 A5 1.91021 0.00000 -0.00002 0.00001 -0.00001 1.91020 A6 1.91748 0.00000 -0.00003 0.00005 0.00002 1.91750 A7 1.89034 0.00000 0.00000 -0.00001 -0.00001 1.89033 A8 1.89845 0.00000 0.00002 -0.00001 0.00001 1.89846 A9 1.96156 -0.00001 0.00002 -0.00002 0.00000 1.96156 A10 1.88403 0.00000 0.00001 0.00001 0.00002 1.88405 A11 1.91753 0.00000 -0.00004 0.00003 -0.00001 1.91752 A12 1.91020 0.00000 -0.00001 0.00001 -0.00001 1.91020 A13 2.17164 0.00000 -0.00004 0.00002 -0.00002 2.17162 A14 2.02526 0.00000 0.00001 -0.00002 -0.00001 2.02525 A15 2.08626 0.00000 0.00003 0.00000 0.00003 2.08629 A16 2.12698 0.00000 0.00000 0.00001 0.00001 2.12699 A17 2.12666 0.00000 0.00000 0.00000 -0.00001 2.12665 A18 2.02954 0.00000 0.00000 -0.00001 0.00000 2.02953 A19 2.17170 -0.00001 -0.00006 -0.00001 -0.00006 2.17164 A20 2.02519 0.00000 0.00002 0.00001 0.00004 2.02522 A21 2.08626 0.00000 0.00003 0.00000 0.00003 2.08629 A22 2.12697 0.00000 0.00000 0.00001 0.00002 2.12699 A23 2.12667 0.00000 -0.00001 -0.00001 -0.00001 2.12666 A24 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02953 D1 -1.10723 0.00000 0.00015 -0.00008 0.00007 -1.10716 D2 0.93625 0.00000 0.00017 -0.00008 0.00010 0.93634 D3 3.05428 0.00000 0.00018 -0.00009 0.00009 3.05437 D4 3.13247 0.00000 0.00012 -0.00007 0.00005 3.13253 D5 -1.10724 0.00000 0.00015 -0.00007 0.00008 -1.10716 D6 1.01080 0.00000 0.00016 -0.00008 0.00007 1.01087 D7 1.01086 0.00000 0.00014 -0.00011 0.00003 1.01089 D8 3.05434 0.00000 0.00016 -0.00011 0.00006 3.05439 D9 -1.11082 0.00000 0.00017 -0.00012 0.00005 -1.11076 D10 -1.91097 0.00000 0.00070 0.00023 0.00092 -1.91005 D11 1.22127 0.00000 0.00064 0.00026 0.00089 1.22216 D12 0.20040 0.00000 0.00071 0.00017 0.00088 0.20128 D13 -2.95055 0.00000 0.00065 0.00020 0.00085 -2.94970 D14 2.26618 0.00000 0.00069 0.00022 0.00091 2.26709 D15 -0.88477 0.00000 0.00063 0.00025 0.00088 -0.88389 D16 -1.90851 0.00000 -0.00017 -0.00065 -0.00082 -1.90933 D17 1.22358 0.00000 -0.00018 -0.00057 -0.00075 1.22283 D18 2.26858 0.00000 -0.00016 -0.00064 -0.00080 2.26778 D19 -0.88251 0.00000 -0.00017 -0.00056 -0.00073 -0.88324 D20 0.20279 0.00000 -0.00014 -0.00068 -0.00082 0.20197 D21 -2.94830 0.00000 -0.00015 -0.00060 -0.00075 -2.94905 D22 3.12773 0.00000 0.00002 0.00005 0.00007 3.12780 D23 -0.01774 0.00000 -0.00005 0.00015 0.00009 -0.01764 D24 -0.00406 0.00000 0.00004 -0.00003 0.00000 -0.00406 D25 3.13366 0.00000 -0.00004 0.00007 0.00003 3.13369 D26 3.12792 0.00000 -0.00003 -0.00002 -0.00006 3.12786 D27 -0.01751 0.00000 -0.00013 0.00007 -0.00006 -0.01757 D28 -0.00402 0.00000 0.00003 -0.00005 -0.00003 -0.00404 D29 3.13374 0.00000 -0.00007 0.00004 -0.00003 3.13371 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002338 0.001800 NO RMS Displacement 0.000691 0.001200 YES Predicted change in Energy=-1.077250D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092154 -0.778412 1.052764 2 6 0 -0.083144 0.766909 1.053224 3 1 0 -0.326986 -1.177542 1.970054 4 1 0 1.154286 -1.000989 1.045808 5 1 0 -1.145290 0.989502 1.050838 6 1 0 0.339918 1.165929 1.968759 7 6 0 0.580913 1.421390 -0.134387 8 6 0 1.664811 2.165185 -0.064559 9 1 0 0.120355 1.243763 -1.090120 10 1 0 2.110210 2.601206 -0.938494 11 1 0 2.151039 2.372510 0.871254 12 6 0 -0.576941 -1.432783 -0.132069 13 6 0 -1.660083 -2.177232 -0.057627 14 1 0 -0.120810 -1.254523 -1.089805 15 1 0 -2.109167 -2.613184 -0.929708 16 1 0 -2.141970 -2.385179 0.880290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555232 0.000000 3 H 1.084622 2.163545 0.000000 4 H 1.085225 2.157950 1.754870 0.000000 5 H 2.157960 1.085222 2.492120 3.041402 0.000000 6 H 2.163537 1.084621 2.436518 2.492100 1.754865 7 C 2.547026 1.509880 3.465170 2.754911 2.138004 8 C 3.519435 2.501992 4.390984 3.393849 3.243919 9 H 2.946512 2.205158 3.927785 3.266513 2.500041 10 H 4.411289 3.484593 5.355233 4.222209 4.141656 11 H 3.768324 2.757289 4.466637 3.522000 3.579211 12 C 1.509874 2.547038 2.132264 2.137987 2.754951 13 C 2.501999 3.519757 2.624503 3.243730 3.394394 14 H 2.205139 2.946214 3.067764 2.500198 3.266123 15 H 3.484595 4.411555 3.694030 4.141493 4.222674 16 H 2.757310 3.768863 2.437240 3.578921 3.522915 6 7 8 9 10 6 H 0.000000 7 C 2.132267 0.000000 8 C 2.624545 1.316413 0.000000 9 H 3.067736 1.075681 2.070300 0.000000 10 H 3.694060 2.092201 1.073432 2.413538 0.000000 11 H 2.437318 2.093141 1.074777 3.040516 1.824598 12 C 3.465172 3.080087 4.239739 2.927111 4.913672 13 C 4.391238 4.240051 5.469146 3.992393 6.150163 14 H 3.927553 2.926730 3.991739 2.509899 4.457240 15 H 5.355449 4.913945 6.150139 4.457863 6.707689 16 H 4.467091 4.788907 6.007507 4.708487 6.800959 11 12 13 14 15 11 H 0.000000 12 C 4.788402 0.000000 13 C 6.007298 1.316412 0.000000 14 H 4.707698 1.075681 2.070300 0.000000 15 H 6.800733 2.092198 1.073432 2.413536 0.000000 16 H 6.408246 2.093142 1.074777 3.040517 1.824597 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 0.597574 0.747657 -0.497471 2 6 0 -0.597662 0.747772 0.497595 3 1 0 1.162344 1.664080 -0.364776 4 1 0 0.200351 0.742880 -1.507374 5 1 0 -0.200456 0.743206 1.507503 6 1 0 -1.162411 1.664178 0.364698 7 6 0 -1.510635 -0.438467 0.299967 8 6 0 -2.727365 -0.366405 -0.197345 9 1 0 -1.110370 -1.395145 0.585702 10 1 0 -3.337335 -1.239419 -0.331654 11 1 0 -3.166568 0.570407 -0.488260 12 6 0 1.510526 -0.438555 -0.299632 13 6 0 2.727550 -0.366345 0.196935 14 1 0 1.109989 -1.395350 -0.584594 15 1 0 3.337504 -1.239351 0.331374 16 1 0 3.167018 0.570578 0.487087 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9353655 1.6564550 1.5527695 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4688898400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gaucheopp_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000086 -0.000001 0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722833. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691530355 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006938 -0.000022238 -0.000003621 2 6 -0.000008132 0.000021905 -0.000004188 3 1 0.000000472 0.000001462 -0.000000856 4 1 -0.000001195 0.000000018 0.000000087 5 1 0.000001215 0.000000874 0.000000037 6 1 0.000000415 -0.000002133 -0.000000782 7 6 -0.000000325 -0.000004909 0.000005705 8 6 0.000000174 0.000000065 -0.000002193 9 1 0.000000497 -0.000000672 0.000000214 10 1 -0.000000463 0.000000482 0.000000665 11 1 0.000000407 0.000001046 0.000000645 12 6 0.000001483 0.000005457 0.000004724 13 6 -0.000001913 0.000001724 -0.000002134 14 1 0.000000268 -0.000001331 0.000000254 15 1 0.000000175 -0.000000215 0.000000623 16 1 -0.000000016 -0.000001532 0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022238 RMS 0.000005138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017250 RMS 0.000002581 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.37D-08 DEPred=-1.08D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.91D-03 DXMaxT set to 9.75D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00205 0.00274 0.01712 0.02003 Eigenvalues --- 0.03185 0.03205 0.03271 0.04113 0.04872 Eigenvalues --- 0.05127 0.05251 0.05442 0.09242 0.09716 Eigenvalues --- 0.12778 0.13918 0.15882 0.15978 0.16000 Eigenvalues --- 0.16000 0.16059 0.16245 0.20957 0.21846 Eigenvalues --- 0.21996 0.23875 0.27553 0.31462 0.34166 Eigenvalues --- 0.35074 0.35168 0.35394 0.36135 0.36380 Eigenvalues --- 0.36655 0.36721 0.36781 0.36818 0.37379 Eigenvalues --- 0.63030 0.63635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.59140921D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.46055 -0.55236 -0.01697 0.11057 -0.00179 Iteration 1 RMS(Cart)= 0.00032451 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93896 0.00002 0.00004 0.00003 0.00007 2.93903 R2 2.04964 0.00000 -0.00001 0.00000 -0.00001 2.04963 R3 2.05078 0.00000 0.00000 0.00000 -0.00001 2.05077 R4 2.85325 -0.00001 0.00000 -0.00001 -0.00001 2.85324 R5 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R6 2.04964 0.00000 -0.00001 0.00000 0.00000 2.04963 R7 2.85326 -0.00001 0.00000 -0.00001 -0.00002 2.85324 R8 2.48766 0.00000 0.00001 -0.00001 0.00000 2.48766 R9 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R10 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R11 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R12 2.48766 0.00000 0.00001 -0.00001 0.00000 2.48766 R13 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03103 0.00000 0.00000 0.00000 0.00000 2.03104 A1 1.89847 0.00000 -0.00002 0.00001 -0.00001 1.89845 A2 1.89031 0.00000 0.00002 -0.00001 0.00001 1.89032 A3 1.96158 -0.00001 -0.00002 0.00000 -0.00003 1.96156 A4 1.88406 0.00000 0.00002 -0.00001 0.00001 1.88407 A5 1.91020 0.00000 0.00000 -0.00001 -0.00001 1.91019 A6 1.91750 0.00000 0.00001 0.00002 0.00003 1.91753 A7 1.89033 0.00000 0.00001 -0.00002 0.00000 1.89033 A8 1.89846 0.00000 -0.00002 0.00001 0.00000 1.89845 A9 1.96156 0.00000 -0.00001 0.00001 -0.00001 1.96156 A10 1.88405 0.00000 0.00002 -0.00001 0.00001 1.88407 A11 1.91752 0.00000 0.00000 0.00001 0.00001 1.91753 A12 1.91020 0.00000 0.00000 -0.00001 -0.00001 1.91019 A13 2.17162 0.00000 -0.00001 0.00003 0.00001 2.17163 A14 2.02525 0.00000 0.00000 -0.00001 -0.00001 2.02524 A15 2.08629 0.00000 0.00001 -0.00002 0.00000 2.08628 A16 2.12699 0.00000 0.00000 0.00000 0.00000 2.12700 A17 2.12665 0.00000 0.00000 0.00000 0.00000 2.12665 A18 2.02953 0.00000 -0.00001 0.00000 0.00000 2.02953 A19 2.17164 0.00000 -0.00003 0.00002 -0.00001 2.17163 A20 2.02522 0.00000 0.00002 0.00000 0.00001 2.02523 A21 2.08629 0.00000 0.00001 -0.00002 -0.00001 2.08628 A22 2.12699 0.00000 0.00001 0.00000 0.00000 2.12700 A23 2.12666 0.00000 0.00000 0.00000 0.00000 2.12665 A24 2.02953 0.00000 -0.00001 0.00000 0.00000 2.02953 D1 -1.10716 0.00000 -0.00011 -0.00006 -0.00016 -1.10732 D2 0.93634 0.00000 -0.00009 -0.00006 -0.00015 0.93619 D3 3.05437 0.00000 -0.00010 -0.00006 -0.00017 3.05420 D4 3.13253 0.00000 -0.00012 -0.00005 -0.00017 3.13235 D5 -1.10716 0.00000 -0.00011 -0.00005 -0.00016 -1.10732 D6 1.01087 0.00000 -0.00012 -0.00005 -0.00017 1.01069 D7 1.01089 0.00000 -0.00014 -0.00006 -0.00020 1.01070 D8 3.05439 0.00000 -0.00012 -0.00007 -0.00018 3.05421 D9 -1.11076 0.00000 -0.00014 -0.00006 -0.00020 -1.11096 D10 -1.91005 0.00000 0.00015 0.00007 0.00022 -1.90983 D11 1.22216 0.00000 0.00015 0.00005 0.00021 1.22237 D12 0.20128 0.00000 0.00011 0.00008 0.00018 0.20146 D13 -2.94970 0.00000 0.00011 0.00006 0.00017 -2.94953 D14 2.26709 0.00000 0.00013 0.00007 0.00021 2.26729 D15 -0.88389 0.00000 0.00013 0.00006 0.00019 -0.88370 D16 -1.90933 0.00000 -0.00038 -0.00008 -0.00046 -1.90980 D17 1.22283 0.00000 -0.00035 -0.00009 -0.00043 1.22239 D18 2.26778 0.00000 -0.00039 -0.00007 -0.00046 2.26732 D19 -0.88324 0.00000 -0.00035 -0.00008 -0.00043 -0.88367 D20 0.20197 0.00000 -0.00041 -0.00006 -0.00047 0.20149 D21 -2.94905 0.00000 -0.00038 -0.00007 -0.00045 -2.94950 D22 3.12780 0.00000 0.00004 0.00000 0.00004 3.12784 D23 -0.01764 0.00000 0.00004 -0.00002 0.00001 -0.01763 D24 -0.00406 0.00000 0.00000 0.00001 0.00001 -0.00405 D25 3.13369 0.00000 0.00000 -0.00001 -0.00001 3.13368 D26 3.12786 0.00000 -0.00001 -0.00001 -0.00002 3.12784 D27 -0.01757 0.00000 -0.00001 -0.00004 -0.00005 -0.01762 D28 -0.00404 0.00000 -0.00001 0.00001 0.00000 -0.00405 D29 3.13371 0.00000 -0.00001 -0.00002 -0.00004 3.13368 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001218 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-2.248480D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5552 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0852 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0852 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0846 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5099 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3164 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0757 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0748 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7741 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.307 -DE/DX = 0.0 ! ! A3 A(2,1,12) 112.3904 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9485 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.4464 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.8646 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.3079 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.7735 -DE/DX = 0.0 ! ! A9 A(1,2,7) 112.3893 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.9483 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.8657 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.4463 -DE/DX = 0.0 ! ! A13 A(2,7,8) 124.4244 -DE/DX = 0.0 ! ! A14 A(2,7,9) 116.038 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.5354 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8678 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8482 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2837 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.4255 -DE/DX = 0.0 ! ! A20 A(1,12,14) 116.0367 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5356 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8676 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8484 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2837 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -63.4355 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 53.6484 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 175.0026 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 179.4805 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -63.4356 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 57.9185 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) 57.9199 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 175.0038 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) -63.6421 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -109.4379 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 70.0246 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 11.5323 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -169.0052 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 129.8944 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -50.6431 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -109.3968 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 70.063 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 129.9343 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -50.6059 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 11.5719 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) -168.9684 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) 179.2098 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) -1.0108 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.2324 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.5471 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) 179.2133 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) -1.0066 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.2316 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.5485 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092154 -0.778412 1.052764 2 6 0 -0.083144 0.766909 1.053224 3 1 0 -0.326986 -1.177542 1.970054 4 1 0 1.154286 -1.000989 1.045808 5 1 0 -1.145290 0.989502 1.050838 6 1 0 0.339918 1.165929 1.968759 7 6 0 0.580913 1.421390 -0.134387 8 6 0 1.664811 2.165185 -0.064559 9 1 0 0.120355 1.243763 -1.090120 10 1 0 2.110210 2.601206 -0.938494 11 1 0 2.151039 2.372510 0.871254 12 6 0 -0.576941 -1.432783 -0.132069 13 6 0 -1.660083 -2.177232 -0.057627 14 1 0 -0.120810 -1.254523 -1.089805 15 1 0 -2.109167 -2.613184 -0.929708 16 1 0 -2.141970 -2.385179 0.880290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555232 0.000000 3 H 1.084622 2.163545 0.000000 4 H 1.085225 2.157950 1.754870 0.000000 5 H 2.157960 1.085222 2.492120 3.041402 0.000000 6 H 2.163537 1.084621 2.436518 2.492100 1.754865 7 C 2.547026 1.509880 3.465170 2.754911 2.138004 8 C 3.519435 2.501992 4.390984 3.393849 3.243919 9 H 2.946512 2.205158 3.927785 3.266513 2.500041 10 H 4.411289 3.484593 5.355233 4.222209 4.141656 11 H 3.768324 2.757289 4.466637 3.522000 3.579211 12 C 1.509874 2.547038 2.132264 2.137987 2.754951 13 C 2.501999 3.519757 2.624503 3.243730 3.394394 14 H 2.205139 2.946214 3.067764 2.500198 3.266123 15 H 3.484595 4.411555 3.694030 4.141493 4.222674 16 H 2.757310 3.768863 2.437240 3.578921 3.522915 6 7 8 9 10 6 H 0.000000 7 C 2.132267 0.000000 8 C 2.624545 1.316413 0.000000 9 H 3.067736 1.075681 2.070300 0.000000 10 H 3.694060 2.092201 1.073432 2.413538 0.000000 11 H 2.437318 2.093141 1.074777 3.040516 1.824598 12 C 3.465172 3.080087 4.239739 2.927111 4.913672 13 C 4.391238 4.240051 5.469146 3.992393 6.150163 14 H 3.927553 2.926730 3.991739 2.509899 4.457240 15 H 5.355449 4.913945 6.150139 4.457863 6.707689 16 H 4.467091 4.788907 6.007507 4.708487 6.800959 11 12 13 14 15 11 H 0.000000 12 C 4.788402 0.000000 13 C 6.007298 1.316412 0.000000 14 H 4.707698 1.075681 2.070300 0.000000 15 H 6.800733 2.092198 1.073432 2.413536 0.000000 16 H 6.408246 2.093142 1.074777 3.040517 1.824597 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 0.597574 0.747657 -0.497471 2 6 0 -0.597662 0.747772 0.497595 3 1 0 1.162344 1.664080 -0.364776 4 1 0 0.200351 0.742880 -1.507374 5 1 0 -0.200456 0.743206 1.507503 6 1 0 -1.162411 1.664178 0.364698 7 6 0 -1.510635 -0.438467 0.299967 8 6 0 -2.727365 -0.366405 -0.197345 9 1 0 -1.110370 -1.395145 0.585702 10 1 0 -3.337335 -1.239419 -0.331654 11 1 0 -3.166568 0.570407 -0.488260 12 6 0 1.510526 -0.438555 -0.299632 13 6 0 2.727550 -0.366345 0.196935 14 1 0 1.109989 -1.395350 -0.584594 15 1 0 3.337504 -1.239351 0.331374 16 1 0 3.167018 0.570578 0.487087 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9353655 1.6564550 1.5527695 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09951 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65879 -0.64043 -0.61205 Alpha occ. eigenvalues -- -0.56499 -0.55840 -0.53463 -0.50902 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35205 Alpha virt. eigenvalues -- 0.18513 0.18928 0.28325 0.29463 0.31106 Alpha virt. eigenvalues -- 0.32002 0.33533 0.34623 0.36226 0.37544 Alpha virt. eigenvalues -- 0.38047 0.39773 0.45089 0.49783 0.52814 Alpha virt. eigenvalues -- 0.58398 0.61657 0.85085 0.89119 0.94308 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01039 1.02238 1.03410 Alpha virt. eigenvalues -- 1.09214 1.09387 1.11379 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20947 1.28288 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34871 1.37781 1.39427 1.41409 1.43200 Alpha virt. eigenvalues -- 1.43666 1.45673 1.63143 1.64855 1.67812 Alpha virt. eigenvalues -- 1.72745 1.76912 1.99123 2.09020 2.35751 Alpha virt. eigenvalues -- 2.49758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452929 0.249673 0.391614 0.382231 -0.048030 -0.039393 2 C 0.249673 5.452930 -0.039392 -0.048034 0.382233 0.391616 3 H 0.391614 -0.039392 0.496411 -0.022053 -0.000592 -0.002238 4 H 0.382231 -0.048034 -0.022053 0.503042 0.003402 -0.000593 5 H -0.048030 0.382233 -0.000592 0.003402 0.503036 -0.022054 6 H -0.039393 0.391616 -0.002238 -0.000593 -0.022054 0.496402 7 C -0.089718 0.269583 0.003777 -0.000136 -0.046025 -0.050733 8 C 0.000615 -0.081039 -0.000035 0.001360 0.001478 0.001128 9 H -0.000598 -0.038317 -0.000032 0.000241 -0.000704 0.002159 10 H -0.000067 0.002588 0.000001 -0.000012 -0.000060 0.000060 11 H 0.000052 -0.001878 -0.000002 0.000085 0.000056 0.002309 12 C 0.269577 -0.089708 -0.050736 -0.046032 -0.000135 0.003776 13 C -0.081029 0.000616 0.001130 0.001475 0.001358 -0.000035 14 H -0.038320 -0.000601 0.002159 -0.000702 0.000242 -0.000032 15 H 0.002588 -0.000067 0.000060 -0.000060 -0.000012 0.000001 16 H -0.001878 0.000052 0.002309 0.000056 0.000085 -0.000002 7 8 9 10 11 12 1 C -0.089718 0.000615 -0.000598 -0.000067 0.000052 0.269577 2 C 0.269583 -0.081039 -0.038317 0.002588 -0.001878 -0.089708 3 H 0.003777 -0.000035 -0.000032 0.000001 -0.000002 -0.050736 4 H -0.000136 0.001360 0.000241 -0.000012 0.000085 -0.046032 5 H -0.046025 0.001478 -0.000704 -0.000060 0.000056 -0.000135 6 H -0.050733 0.001128 0.002159 0.000060 0.002309 0.003776 7 C 5.292927 0.541298 0.398319 -0.051307 -0.054866 0.000231 8 C 0.541298 5.196576 -0.041781 0.396484 0.399741 0.000114 9 H 0.398319 -0.041781 0.454052 -0.001997 0.002280 0.001725 10 H -0.051307 0.396484 -0.001997 0.466160 -0.021692 0.000002 11 H -0.054866 0.399741 0.002280 -0.021692 0.469886 0.000000 12 C 0.000231 0.000114 0.001725 0.000002 0.000000 5.292907 13 C 0.000114 0.000000 0.000110 0.000000 0.000000 0.541314 14 H 0.001728 0.000110 0.000275 -0.000002 0.000000 0.398314 15 H 0.000002 0.000000 -0.000002 0.000000 0.000000 -0.051309 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054865 13 14 15 16 1 C -0.081029 -0.038320 0.002588 -0.001878 2 C 0.000616 -0.000601 -0.000067 0.000052 3 H 0.001130 0.002159 0.000060 0.002309 4 H 0.001475 -0.000702 -0.000060 0.000056 5 H 0.001358 0.000242 -0.000012 0.000085 6 H -0.000035 -0.000032 0.000001 -0.000002 7 C 0.000114 0.001728 0.000002 0.000000 8 C 0.000000 0.000110 0.000000 0.000000 9 H 0.000110 0.000275 -0.000002 0.000000 10 H 0.000000 -0.000002 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.541314 0.398314 -0.051309 -0.054865 13 C 5.196559 -0.041779 0.396484 0.399741 14 H -0.041779 0.454052 -0.001997 0.002280 15 H 0.396484 -0.001997 0.466164 -0.021692 16 H 0.399741 0.002280 -0.021692 0.469887 Mulliken charges: 1 1 C -0.450248 2 C -0.450256 3 H 0.217620 4 H 0.225729 5 H 0.225723 6 H 0.217629 7 C -0.215193 8 C -0.416050 9 H 0.224268 10 H 0.209843 11 H 0.204029 12 C -0.215175 13 C -0.416059 14 H 0.224272 15 H 0.209841 16 H 0.204028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006899 2 C -0.006904 7 C 0.009075 8 C -0.002178 12 C 0.009096 13 C -0.002190 Electronic spatial extent (au): = 815.8269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1281 Z= 0.0000 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8391 YY= -36.5659 ZZ= -41.5241 XY= 0.0008 XZ= 2.1790 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1373 YY= 2.4105 ZZ= -2.5477 XY= 0.0008 XZ= 2.1790 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0072 YYY= -1.6804 ZZZ= 0.0007 XYY= 0.0001 XXY= -0.4901 XXZ= -0.0053 XZZ= -0.0038 YZZ= 1.2947 YYZ= 0.0012 XYZ= 0.7498 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.3453 YYYY= -147.3166 ZZZZ= -92.3656 XXXY= 0.0107 XXXZ= 35.2139 YYYX= 0.0013 YYYZ= -0.0037 ZZZX= 2.2385 ZZZY= -0.0021 XXYY= -156.3660 XXZZ= -180.4059 YYZZ= -42.7037 XXYZ= -0.0061 YYXZ= 1.9372 ZZXY= 0.0006 N-N= 2.164688898400D+02 E-N=-9.711248643526D+02 KE= 2.312815610477D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FOpt|RHF|3-21G|C6H10|AMS111|25-Nov-20 13|0||# opt hf/3-21g geom=connectivity||Gauche-Opp Hexadiene Optimisat ion||0,1|C,0.0921537829,-0.7784115805,1.0527640675|C,-0.0831442553,0.7 669090475,1.0532238973|H,-0.3269864984,-1.1775423909,1.9700542488|H,1. 1542855001,-1.0009886838,1.0458079863|H,-1.1452903763,0.9895021385,1.0 508376803|H,0.3399181945,1.1659286857,1.9687592824|C,0.5809128295,1.42 13901307,-0.1343872623|C,1.6648113953,2.1651854014,-0.0645587743|H,0.1 203548403,1.243762944,-1.0901195004|H,2.1102101721,2.6012057951,-0.938 4941891|H,2.1510392238,2.372510472,0.8712539325|C,-0.576940944,-1.4327 831216,-0.1320693587|C,-1.6600825627,-2.177231969,-0.057627236|H,-0.12 08097099,-1.2545227965,-1.0898049447|H,-2.1091668985,-2.613184486,-0.9 297084865|H,-2.1419696034,-2.3851791765,0.8802896767||Version=EM64W-G0 9RevD.01|State=1-A|HF=-231.6915304|RMSD=7.203e-009|RMSF=5.138e-006|Dip ole=0.000116,0.0000319,0.0503947|Quadrupole=0.1947177,-1.9868299,1.792 1122,1.5591939,0.00386,-0.0042786|PG=C01 [X(C6H10)]||@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 11:18:30 2013.