Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4836. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------- Optimisation - 1,5-hexadiene (gauche) 2 --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.81618 0.81628 0.14966 H 0.62282 1.66212 -0.50272 H 1.41356 0.10103 -0.40556 C 1.07779 -0.17724 1.31389 H 1.75462 0.67034 1.29826 H 1.67037 -1.06996 1.48802 C 0.06499 -0.00741 2.41935 H 0.0169 -0.81345 3.13193 C -0.74515 1.02227 2.54452 H -0.72655 1.84521 1.85366 H -1.45881 1.08797 3.3436 C 0.89374 2.24761 0.62073 H 1.40682 2.92596 -0.03987 C 0.37192 2.69913 1.74147 H -0.14694 2.05298 2.42568 H 0.44342 3.73217 2.02406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 estimate D2E/DX2 ! ! R2 R(1,3) 1.0848 estimate D2E/DX2 ! ! R3 R(1,4) 1.5527 estimate D2E/DX2 ! ! R4 R(1,12) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0848 estimate D2E/DX2 ! ! R6 R(4,6) 1.0856 estimate D2E/DX2 ! ! R7 R(4,7) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,9) 1.3161 estimate D2E/DX2 ! ! R10 R(9,10) 1.0746 estimate D2E/DX2 ! ! R11 R(9,11) 1.0734 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7137 estimate D2E/DX2 ! ! A2 A(2,1,12) 57.1552 estimate D2E/DX2 ! ! A3 A(3,1,4) 82.4779 estimate D2E/DX2 ! ! A4 A(3,1,12) 139.1984 estimate D2E/DX2 ! ! A5 A(4,1,12) 111.3601 estimate D2E/DX2 ! ! A6 A(1,4,5) 66.0695 estimate D2E/DX2 ! ! A7 A(1,4,6) 137.5982 estimate D2E/DX2 ! ! A8 A(1,4,7) 111.3601 estimate D2E/DX2 ! ! A9 A(5,4,6) 107.7137 estimate D2E/DX2 ! ! A10 A(5,4,7) 109.9638 estimate D2E/DX2 ! ! A11 A(6,4,7) 109.9659 estimate D2E/DX2 ! ! A12 A(4,7,8) 115.4995 estimate D2E/DX2 ! ! A13 A(4,7,9) 124.8139 estimate D2E/DX2 ! ! A14 A(8,7,9) 119.6788 estimate D2E/DX2 ! ! A15 A(7,9,10) 121.8239 estimate D2E/DX2 ! ! A16 A(7,9,11) 121.8666 estimate D2E/DX2 ! ! A17 A(10,9,11) 116.3092 estimate D2E/DX2 ! ! A18 A(1,12,13) 115.4995 estimate D2E/DX2 ! ! A19 A(1,12,14) 124.8139 estimate D2E/DX2 ! ! A20 A(13,12,14) 119.6788 estimate D2E/DX2 ! ! A21 A(12,14,15) 121.8239 estimate D2E/DX2 ! ! A22 A(12,14,16) 121.8666 estimate D2E/DX2 ! ! A23 A(15,14,16) 116.3092 estimate D2E/DX2 ! ! A24 L(2,1,4,3,-1) 190.1916 estimate D2E/DX2 ! ! A25 L(2,1,4,3,-2) 174.0723 estimate D2E/DX2 ! ! D1 D(3,1,4,5) 97.0429 estimate D2E/DX2 ! ! D2 D(3,1,4,6) 6.6031 estimate D2E/DX2 ! ! D3 D(3,1,4,7) -159.8055 estimate D2E/DX2 ! ! D4 D(12,1,4,5) -43.1516 estimate D2E/DX2 ! ! D5 D(12,1,4,6) -133.5914 estimate D2E/DX2 ! ! D6 D(12,1,4,7) 60.0 estimate D2E/DX2 ! ! D7 D(2,1,12,13) -44.4769 estimate D2E/DX2 ! ! D8 D(2,1,12,14) 134.499 estimate D2E/DX2 ! ! D9 D(3,1,12,13) 34.3588 estimate D2E/DX2 ! ! D10 D(3,1,12,14) -146.6653 estimate D2E/DX2 ! ! D11 D(4,1,12,13) 138.1241 estimate D2E/DX2 ! ! D12 D(4,1,12,14) -42.9 estimate D2E/DX2 ! ! D13 D(1,4,7,8) 164.6759 estimate D2E/DX2 ! ! D14 D(1,4,7,9) -14.3 estimate D2E/DX2 ! ! D15 D(5,4,7,8) -124.0672 estimate D2E/DX2 ! ! D16 D(5,4,7,9) 56.9569 estimate D2E/DX2 ! ! D17 D(6,4,7,8) -5.6178 estimate D2E/DX2 ! ! D18 D(6,4,7,9) 175.4063 estimate D2E/DX2 ! ! D19 D(4,7,9,10) -1.079 estimate D2E/DX2 ! ! D20 D(4,7,9,11) 179.1028 estimate D2E/DX2 ! ! D21 D(8,7,9,10) 179.9849 estimate D2E/DX2 ! ! D22 D(8,7,9,11) 0.1668 estimate D2E/DX2 ! ! D23 D(1,12,14,15) 1.079 estimate D2E/DX2 ! ! D24 D(1,12,14,16) -179.1028 estimate D2E/DX2 ! ! D25 D(13,12,14,15) -179.9849 estimate D2E/DX2 ! ! D26 D(13,12,14,16) -0.1668 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816184 0.816283 0.149658 2 1 0 0.622823 1.662123 -0.502721 3 1 0 1.413565 0.101028 -0.405558 4 6 0 1.077788 -0.177237 1.313893 5 1 0 1.754616 0.670335 1.298260 6 1 0 1.670375 -1.069959 1.488020 7 6 0 0.064988 -0.007408 2.419347 8 1 0 0.016897 -0.813453 3.131925 9 6 0 -0.745151 1.022268 2.544522 10 1 0 -0.726554 1.845213 1.853665 11 1 0 -1.458810 1.087966 3.343596 12 6 0 0.893740 2.247614 0.620731 13 1 0 1.406817 2.925960 -0.039867 14 6 0 0.371917 2.699133 1.741471 15 1 0 -0.146939 2.052981 2.425681 16 1 0 0.443422 3.732174 2.024062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085556 0.000000 3 H 1.084767 1.752635 0.000000 4 C 1.552727 2.624943 1.773891 0.000000 5 H 1.490384 2.346941 1.828503 1.084767 0.000000 6 H 2.465515 3.539024 2.241161 1.085556 1.752635 7 C 2.528686 3.411304 3.132173 1.508852 2.137993 8 H 3.491249 4.439175 3.911617 2.198978 2.929782 9 C 2.866282 3.400950 3.769843 2.505268 2.815291 10 H 2.518408 2.721561 3.567405 2.763568 2.800896 11 H 3.930731 4.411009 4.825012 3.486368 3.831960 12 C 1.508852 1.295508 2.435430 2.528686 1.920407 13 H 2.198978 1.557614 2.848511 3.401581 2.645636 14 C 2.505268 2.484903 3.527736 2.992421 2.494858 15 H 2.763568 3.053005 3.776401 2.776671 2.607431 16 H 3.486368 3.271380 4.475428 4.023711 3.408940 6 7 8 9 10 6 H 0.000000 7 C 2.138610 0.000000 8 H 2.345679 1.076935 0.000000 9 C 3.365766 1.316141 2.072591 0.000000 10 H 3.791727 2.092544 3.042232 1.074648 0.000000 11 H 4.229847 2.091899 2.416177 1.073379 1.824695 12 C 3.515913 3.001162 4.055254 2.808631 2.075429 13 H 4.286172 4.056215 5.096602 3.864463 3.050368 14 C 3.994533 2.806971 3.794426 2.169011 1.395853 15 H 3.732907 2.071269 2.956699 1.197643 0.840431 16 H 4.985302 3.779409 4.698086 3.004525 2.226769 11 12 13 14 15 11 H 0.000000 12 C 3.780643 0.000000 13 H 4.799776 1.076935 0.000000 14 C 2.917914 1.316141 2.072591 0.000000 15 H 1.869445 2.092544 3.042232 1.074648 0.000000 16 H 3.514468 2.091899 2.416177 1.073379 1.824695 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657894 1.148704 0.468298 2 1 0 1.626315 0.880468 0.878960 3 1 0 0.620582 2.230005 0.390102 4 6 0 -0.706219 1.252437 -0.266137 5 1 0 0.133665 1.055167 -0.923707 6 1 0 -1.311709 2.026710 -0.726914 7 6 0 -1.524604 -0.002210 -0.085190 8 1 0 -2.567825 0.084218 -0.338189 9 6 0 -1.056106 -1.146362 0.366089 10 1 0 -0.021507 -1.271024 0.628638 11 1 0 -1.685312 -2.007176 0.489550 12 6 0 1.476385 -0.006595 -0.053232 13 1 0 2.525490 0.193556 -0.191459 14 6 0 1.000939 -1.204668 -0.319311 15 1 0 -0.039640 -1.442070 -0.194003 16 1 0 1.630212 -1.997684 -0.676081 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0158033 4.0721777 2.4674764 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 239.3638914388 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= 5.33D-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=4724538. 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) = -231.061054311 A.U. after 16 cycles NFock= 16 Conv=0.83D-08 -V/T= 1.9940 ********************************************************************** 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 -- -11.20811 -11.19047 -11.18220 -11.16421 -11.12954 Alpha occ. eigenvalues -- -11.11823 -1.19100 -1.09343 -1.04828 -0.90852 Alpha occ. eigenvalues -- -0.87951 -0.72288 -0.69787 -0.68809 -0.62052 Alpha occ. eigenvalues -- -0.59814 -0.57410 -0.55217 -0.45736 -0.42488 Alpha occ. eigenvalues -- -0.40139 -0.28751 -0.27269 Alpha virt. eigenvalues -- 0.12636 0.17405 0.22249 0.27415 0.28265 Alpha virt. eigenvalues -- 0.30623 0.33988 0.37599 0.38386 0.39158 Alpha virt. eigenvalues -- 0.43495 0.45945 0.47393 0.49848 0.53915 Alpha virt. eigenvalues -- 0.64618 0.65889 0.84967 0.91869 0.93812 Alpha virt. eigenvalues -- 0.97896 0.99929 1.03560 1.04575 1.06789 Alpha virt. eigenvalues -- 1.08666 1.12729 1.13449 1.16590 1.21656 Alpha virt. eigenvalues -- 1.21964 1.23422 1.27623 1.28828 1.33136 Alpha virt. eigenvalues -- 1.34392 1.36645 1.39067 1.42123 1.43853 Alpha virt. eigenvalues -- 1.45752 1.58383 1.63365 1.70061 1.74392 Alpha virt. eigenvalues -- 1.81528 1.96788 2.03773 2.18860 2.25777 Alpha virt. eigenvalues -- 2.56517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.004397 0.248359 0.390181 0.068828 -0.240879 -0.005926 2 H 0.248359 0.606100 -0.030550 0.043195 0.023764 -0.000147 3 H 0.390181 -0.030550 0.480528 -0.116841 -0.014359 -0.007393 4 C 0.068828 0.043195 -0.116841 5.747161 0.436978 0.387476 5 H -0.240879 0.023764 -0.014359 0.436978 0.600553 -0.028003 6 H -0.005926 -0.000147 -0.007393 0.387476 -0.028003 0.437353 7 C -0.106622 -0.005380 0.012571 0.220587 -0.054610 -0.042165 8 H 0.002205 0.000022 -0.000150 -0.039237 0.000818 0.001096 9 C 0.037921 0.001193 -0.001002 -0.081919 -0.007917 0.003259 10 H 0.002102 -0.002810 0.000195 -0.004328 0.001015 0.000013 11 H -0.000226 0.000023 0.000000 0.002700 0.000038 -0.000057 12 C 0.361095 -0.228057 -0.008075 -0.147997 -0.089823 0.002406 13 H -0.055162 0.011503 -0.001520 0.003533 0.000956 -0.000024 14 C -0.130120 -0.010683 0.002390 0.004118 0.023102 -0.000401 15 H -0.002512 0.002914 -0.000227 0.008021 0.002955 -0.000140 16 H 0.003056 -0.000981 -0.000010 -0.000380 -0.000507 0.000005 7 8 9 10 11 12 1 C -0.106622 0.002205 0.037921 0.002102 -0.000226 0.361095 2 H -0.005380 0.000022 0.001193 -0.002810 0.000023 -0.228057 3 H 0.012571 -0.000150 -0.001002 0.000195 0.000000 -0.008075 4 C 0.220587 -0.039237 -0.081919 -0.004328 0.002700 -0.147997 5 H -0.054610 0.000818 -0.007917 0.001015 0.000038 -0.089823 6 H -0.042165 0.001096 0.003259 0.000013 -0.000057 0.002406 7 C 5.303713 0.400372 0.509937 -0.048223 -0.033601 0.015730 8 H 0.400372 0.459848 -0.040039 0.002374 -0.003600 0.000068 9 C 0.509937 -0.040039 6.199427 0.548035 0.373910 0.022925 10 H -0.048223 0.002374 0.548035 0.603735 -0.024139 0.003880 11 H -0.033601 -0.003600 0.373910 -0.024139 0.431006 0.000305 12 C 0.015730 0.000068 0.022925 0.003880 0.000305 5.782447 13 H -0.000349 0.000001 -0.000225 -0.000670 0.000000 0.382898 14 C -0.000017 -0.001039 -0.539589 -0.237362 0.008659 0.463440 15 H -0.031969 -0.000411 -0.360351 -0.196070 0.008770 -0.094299 16 H 0.000432 0.000006 0.013129 0.011755 -0.000380 -0.037210 13 14 15 16 1 C -0.055162 -0.130120 -0.002512 0.003056 2 H 0.011503 -0.010683 0.002914 -0.000981 3 H -0.001520 0.002390 -0.000227 -0.000010 4 C 0.003533 0.004118 0.008021 -0.000380 5 H 0.000956 0.023102 0.002955 -0.000507 6 H -0.000024 -0.000401 -0.000140 0.000005 7 C -0.000349 -0.000017 -0.031969 0.000432 8 H 0.000001 -0.001039 -0.000411 0.000006 9 C -0.000225 -0.539589 -0.360351 0.013129 10 H -0.000670 -0.237362 -0.196070 0.011755 11 H 0.000000 0.008659 0.008770 -0.000380 12 C 0.382898 0.463440 -0.094299 -0.037210 13 H 0.405613 -0.028603 0.002336 -0.003648 14 C -0.028603 6.043638 0.605516 0.375620 15 H 0.002336 0.605516 0.667733 -0.027576 16 H -0.003648 0.375620 -0.027576 0.458391 Mulliken charges: 1 1 C -0.576697 2 H 0.341535 3 H 0.294261 4 C -0.531895 5 H 0.345919 6 H 0.252649 7 C -0.140406 8 H 0.217666 9 C -0.678692 10 H 0.340497 11 H 0.236594 12 C -0.429732 13 H 0.283361 14 C -0.578668 15 H 0.415309 16 H 0.208298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059099 4 C 0.066674 7 C 0.077260 9 C -0.101601 12 C -0.146370 14 C 0.044939 Electronic spatial extent (au): = 558.4301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6656 Y= 0.7325 Z= -0.9080 Tot= 1.3432 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9474 YY= -35.9556 ZZ= -45.1264 XY= 0.3421 XZ= 1.6075 YZ= -1.9188 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0624 YY= 3.0542 ZZ= -6.1166 XY= 0.3421 XZ= 1.6075 YZ= -1.9188 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7121 YYY= 0.5583 ZZZ= -3.5602 XYY= -4.1606 XXY= 2.7321 XXZ= -2.8690 XZZ= -0.4333 YZZ= 0.0615 YYZ= -2.4269 XYZ= 2.2681 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -341.3711 YYYY= -292.7493 ZZZZ= -87.6898 XXXY= 3.3230 XXXZ= 5.4493 YYYX= -1.3009 YYYZ= -5.0917 ZZZX= 0.9704 ZZZY= -4.6631 XXYY= -111.8635 XXZZ= -82.1284 YYZZ= -70.0221 XXYZ= -1.9137 YYXZ= -0.4612 ZZXY= -2.8497 N-N= 2.393638914388D+02 E-N=-1.016485529614D+03 KE= 2.324578726566D+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 0.015973553 -0.019303387 -0.050385733 2 1 -0.109411239 -0.046251169 -0.096932780 3 1 0.037001134 0.049809774 -0.038174304 4 6 -0.043092971 0.052330353 0.094440629 5 1 0.043694046 -0.037795957 0.082364319 6 1 -0.013552146 -0.008825145 -0.043090905 7 6 0.003359619 -0.034998462 0.004987077 8 1 0.003974737 0.004545870 0.006832975 9 6 -0.126662786 -0.159226092 0.016873232 10 1 -0.148073972 -0.105134413 -0.052498330 11 1 0.000826580 -0.001360778 0.005043204 12 6 0.075498829 0.012353822 0.031848239 13 1 -0.000044892 0.007667677 0.000130256 14 6 0.107781809 0.149097702 0.001691817 15 1 0.150238946 0.126356361 0.051187769 16 1 0.002488754 0.010733844 -0.014317464 ------------------------------------------------------------------- Cartesian Forces: Max 0.159226092 RMS 0.067512772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.727436627 RMS 0.225337693 Search for a local minimum. Step number 1 out of a maximum of 76 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 0.00649 0.00649 0.01335 0.01716 Eigenvalues --- 0.01716 0.01886 0.03084 0.03198 0.03198 Eigenvalues --- 0.03198 0.03198 0.07455 0.07989 0.08493 Eigenvalues --- 0.09687 0.15706 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.19292 0.21296 Eigenvalues --- 0.22000 0.22000 0.27421 0.31466 0.31466 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36367 Eigenvalues --- 0.36367 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62903 0.62903 RFO step: Lambda=-1.77007020D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.29590957 RMS(Int)= 0.01603146 Iteration 2 RMS(Cart)= 0.04252352 RMS(Int)= 0.00100043 Iteration 3 RMS(Cart)= 0.00077215 RMS(Int)= 0.00096166 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00096166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.04170 0.00000 0.00804 0.00804 2.05944 R2 2.04991 0.00707 0.00000 0.00136 0.00136 2.05127 R3 2.93423 0.22495 0.00000 0.04504 0.04504 2.97927 R4 2.85132 0.32977 0.00000 0.06474 0.06474 2.91606 R5 2.04991 -0.00346 0.00000 -0.00067 -0.00067 2.04925 R6 2.05140 -0.00705 0.00000 -0.00136 -0.00136 2.05004 R7 2.85132 0.13185 0.00000 0.02589 0.02589 2.87720 R8 2.03511 0.00094 0.00000 0.00018 0.00018 2.03529 R9 2.48715 -0.04219 0.00000 -0.00720 -0.00720 2.47995 R10 2.03079 -0.04932 0.00000 -0.00945 -0.00945 2.02134 R11 2.02839 0.00312 0.00000 0.00060 0.00060 2.02899 R12 2.03511 0.00473 0.00000 0.00091 0.00091 2.03602 R13 2.48715 0.02773 0.00000 0.00473 0.00473 2.49188 R14 2.03079 -0.11592 0.00000 -0.02221 -0.02221 2.00858 R15 2.02839 0.00673 0.00000 0.00129 0.00129 2.02968 A1 1.87996 -0.08121 0.00000 -0.01866 -0.01990 1.86005 A2 0.99755 -0.13579 0.00000 -0.02670 -0.02678 0.97077 A3 1.43951 -0.03329 0.00000 -0.00524 -0.00211 1.43740 A4 2.42947 -0.42827 0.00000 -0.09434 -0.09495 2.33452 A5 1.94360 0.45581 0.00000 0.09709 0.10052 2.04412 A6 1.15313 -0.05756 0.00000 -0.01101 -0.01275 1.14038 A7 2.40154 -0.13729 0.00000 -0.02834 -0.02870 2.37284 A8 1.94360 0.29816 0.00000 0.06080 0.06004 2.00364 A9 1.87996 0.00732 0.00000 0.00167 0.00229 1.88224 A10 1.91923 0.35017 0.00000 0.07629 0.07575 1.99498 A11 1.91927 -0.20426 0.00000 -0.04241 -0.04250 1.87677 A12 2.01585 -0.17620 0.00000 -0.03622 -0.03633 1.97952 A13 2.17841 0.36165 0.00000 0.07437 0.07426 2.25268 A14 2.08879 -0.18737 0.00000 -0.03859 -0.03870 2.05009 A15 2.12623 0.04997 0.00000 0.01060 0.01044 2.13667 A16 2.12697 -0.02806 0.00000 -0.00595 -0.00611 2.12086 A17 2.02998 -0.02152 0.00000 -0.00456 -0.00472 2.02526 A18 2.01585 -0.35904 0.00000 -0.07381 -0.07385 1.94199 A19 2.17841 0.72744 0.00000 0.14962 0.14957 2.32799 A20 2.08879 -0.36722 0.00000 -0.07554 -0.07559 2.01320 A21 2.12623 0.15131 0.00000 0.03209 0.03201 2.15824 A22 2.12697 -0.09137 0.00000 -0.01938 -0.01945 2.10752 A23 2.02998 -0.06021 0.00000 -0.01277 -0.01285 2.01713 A24 3.31947 -0.11450 0.00000 -0.02390 -0.02201 3.29746 A25 3.03813 0.34115 0.00000 0.07658 0.07723 3.11537 D1 1.69372 0.01342 0.00000 0.00596 0.00685 1.70057 D2 0.11525 0.00517 0.00000 0.00305 0.00420 0.11945 D3 -2.78913 0.28469 0.00000 0.06703 0.06814 -2.72099 D4 -0.75314 0.38203 0.00000 0.08708 0.08587 -0.66726 D5 -2.33161 0.37378 0.00000 0.08417 0.08322 -2.24839 D6 1.04720 0.65330 0.00000 0.14815 0.14716 1.19436 D7 -0.77627 -0.05195 0.00000 -0.01236 -0.01200 -0.78827 D8 2.34745 0.02051 0.00000 0.00423 0.00464 2.35209 D9 0.59967 0.00649 0.00000 0.00335 0.00529 0.60496 D10 -2.55979 0.07895 0.00000 0.01994 0.02193 -2.53786 D11 2.41072 0.24398 0.00000 0.05491 0.05252 2.46325 D12 -0.74875 0.31645 0.00000 0.07149 0.06917 -0.67958 D13 2.87414 -0.00124 0.00000 0.00026 -0.00056 2.87358 D14 -0.24958 0.12716 0.00000 0.02967 0.02890 -0.22068 D15 -2.16538 0.11155 0.00000 0.02548 0.02641 -2.13897 D16 0.99408 0.23995 0.00000 0.05489 0.05587 1.04996 D17 -0.09805 0.20954 0.00000 0.04820 0.04802 -0.05003 D18 3.06142 0.33794 0.00000 0.07761 0.07748 3.13890 D19 -0.01883 0.08803 0.00000 0.01986 0.01990 0.00107 D20 3.12593 -0.06411 0.00000 -0.01469 -0.01465 3.11128 D21 3.14133 0.22100 0.00000 0.05033 0.05029 -3.09157 D22 0.00291 0.06886 0.00000 0.01577 0.01573 0.01865 D23 0.01883 0.07399 0.00000 0.01675 0.01679 0.03562 D24 -3.12593 -0.03213 0.00000 -0.00736 -0.00732 -3.13325 D25 -3.14133 0.14998 0.00000 0.03412 0.03408 -3.10725 D26 -0.00291 0.04386 0.00000 0.01002 0.00998 0.00707 Item Value Threshold Converged? Maximum Force 0.727437 0.000450 NO RMS Force 0.225338 0.000300 NO Maximum Displacement 1.127459 0.001800 NO RMS Displacement 0.330422 0.001200 NO Predicted change in Energy=-7.145917D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827507 0.861944 0.202490 2 1 0 0.601568 1.684339 -0.475968 3 1 0 1.449864 0.165904 -0.351121 4 6 0 1.052591 -0.184472 1.360028 5 1 0 1.714620 0.673849 1.390952 6 1 0 1.656150 -1.075033 1.499627 7 6 0 -0.022732 -0.185614 2.437915 8 1 0 0.000532 -1.061072 3.064833 9 6 0 -0.972369 0.692556 2.659776 10 1 0 -1.096984 1.567177 2.056738 11 1 0 -1.690277 0.556236 3.446445 12 6 0 0.961338 2.355105 0.568222 13 1 0 1.449369 2.907693 -0.217460 14 6 0 0.605372 3.065265 1.620736 15 1 0 0.143209 2.649606 2.482932 16 1 0 0.795922 4.121537 1.660541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089810 0.000000 3 H 1.085488 1.743800 0.000000 4 C 1.576561 2.658337 1.791261 0.000000 5 H 1.494922 2.396949 1.833827 1.084414 0.000000 6 H 2.474085 3.553766 2.237799 1.084837 1.753231 7 C 2.611018 3.518123 3.173456 1.522551 2.202998 8 H 3.546110 4.520597 3.908295 2.186691 2.958028 9 C 3.050657 3.646067 3.900010 2.561052 2.971561 10 H 2.763921 3.051787 3.774624 2.859083 3.024305 11 H 4.117759 4.680864 4.943111 3.524927 3.978970 12 C 1.543113 1.292166 2.424139 2.661717 2.017657 13 H 2.179026 1.510691 2.745045 3.493907 2.765394 14 C 2.629712 2.510604 3.606615 3.290709 2.646148 15 H 2.977317 3.145937 3.988480 3.181177 2.750521 16 H 3.570974 3.246902 4.485695 4.324108 3.578161 6 7 8 9 10 6 H 0.000000 7 C 2.118985 0.000000 8 H 2.278407 1.077031 0.000000 9 C 3.373342 1.312332 2.045928 0.000000 10 H 3.856345 2.090835 3.021340 1.069648 0.000000 11 H 4.201157 2.085229 2.370686 1.073695 1.818043 12 C 3.621619 3.304451 4.338950 3.298165 2.659549 13 H 4.342033 4.334356 5.350110 4.364646 3.667816 14 C 4.273274 3.410353 4.413378 3.032922 2.309194 15 H 4.138698 2.840429 3.758737 2.259609 1.700403 16 H 5.269747 4.452646 5.428087 3.985378 3.203876 11 12 13 14 15 11 H 0.000000 12 C 4.307105 0.000000 13 H 5.367581 1.077415 0.000000 14 C 3.859850 1.318645 2.028823 0.000000 15 H 2.944864 2.102898 3.010777 1.062896 0.000000 16 H 4.699150 2.083460 2.329656 1.074061 1.808022 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 0.544786 1.138651 0.493813 2 1 0 1.471544 0.946458 1.034061 3 1 0 0.459269 2.216639 0.399416 4 6 0 -0.800612 1.171146 -0.327401 5 1 0 0.089322 1.001676 -0.923432 6 1 0 -1.393065 1.932475 -0.823636 7 6 0 -1.683324 -0.057502 -0.155924 8 1 0 -2.692623 0.088851 -0.502175 9 6 0 -1.391876 -1.216026 0.387303 10 1 0 -0.427786 -1.430560 0.797977 11 1 0 -2.123732 -1.997329 0.469612 12 6 0 1.609881 0.110365 0.058610 13 1 0 2.602630 0.523504 0.126349 14 6 0 1.545036 -1.136502 -0.365586 15 1 0 0.633013 -1.662769 -0.510516 16 1 0 2.438074 -1.679733 -0.612547 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0256706 2.9666544 2.0548188 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 225.7614455334 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= 6.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998705 -0.003567 0.037384 -0.034328 Ang= -5.83 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=4724014. 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) = -231.347035229 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 1.9997 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 0.019943998 -0.010613870 -0.041216369 2 1 -0.113695559 -0.064029184 -0.088841026 3 1 0.034575238 0.049918262 -0.034395646 4 6 -0.054893025 0.059890270 0.080994764 5 1 0.035294241 -0.032562866 0.082664605 6 1 -0.009225727 -0.005208407 -0.046275182 7 6 0.013031579 -0.018036860 0.001389841 8 1 0.001385502 0.000601999 0.003483804 9 6 -0.011334101 -0.000966497 -0.005262598 10 1 -0.008265929 -0.009538770 -0.001505324 11 1 0.001476892 -0.000778247 0.001192497 12 6 0.083062961 0.015633556 0.041150429 13 1 0.006538270 0.005505012 -0.001197417 14 6 -0.003471885 0.006151296 0.012327861 15 1 0.009449132 0.003486126 0.002448321 16 1 -0.003871587 0.000548180 -0.006958561 ------------------------------------------------------------------- Cartesian Forces: Max 0.113695559 RMS 0.037269047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.131841830 RMS 0.037353618 Search for a local minimum. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.86D-01 DEPred=-7.15D-01 R= 4.00D-01 Trust test= 4.00D-01 RLast= 3.96D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.307 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.01832. Iteration 1 RMS(Cart)= 0.29953369 RMS(Int)= 0.01629515 Iteration 2 RMS(Cart)= 0.03963198 RMS(Int)= 0.00196441 Iteration 3 RMS(Cart)= 0.00083159 RMS(Int)= 0.00194419 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00194419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05944 0.03056 0.00819 0.00000 0.00819 2.06763 R2 2.05127 0.00536 0.00139 0.00000 0.00139 2.05266 R3 2.97927 0.08541 0.04586 0.00000 0.04586 3.02513 R4 2.91606 0.04959 0.06593 0.00000 0.06593 2.98199 R5 2.04925 -0.00187 -0.00068 0.00000 -0.00068 2.04857 R6 2.05004 -0.00681 -0.00138 0.00000 -0.00138 2.04866 R7 2.87720 0.00214 0.02636 0.00000 0.02636 2.90357 R8 2.03529 0.00157 0.00018 0.00000 0.00018 2.03548 R9 2.47995 0.00462 -0.00733 0.00000 -0.00733 2.47262 R10 2.02134 -0.00599 -0.00962 0.00000 -0.00962 2.01172 R11 2.02899 -0.00001 0.00061 0.00000 0.00061 2.02960 R12 2.03602 0.00666 0.00092 0.00000 0.00092 2.03694 R13 2.49188 0.01116 0.00482 0.00000 0.00482 2.49670 R14 2.00858 -0.00349 -0.02261 0.00000 -0.02261 1.98597 R15 2.02968 -0.00041 0.00131 0.00000 0.00131 2.03099 A1 1.86005 -0.06858 -0.02027 0.00000 -0.02251 1.83755 A2 0.97077 0.11837 -0.02727 0.00000 -0.02726 0.94351 A3 1.43740 0.05605 -0.00215 0.00000 0.00382 1.44122 A4 2.33452 -0.06360 -0.09669 0.00000 -0.09749 2.23704 A5 2.04412 -0.01219 0.10236 0.00000 0.10866 2.15278 A6 1.14038 0.06481 -0.01299 0.00000 -0.01665 1.12373 A7 2.37284 -0.05681 -0.02922 0.00000 -0.02980 2.34304 A8 2.00364 0.04040 0.06114 0.00000 0.05944 2.06308 A9 1.88224 -0.02908 0.00233 0.00000 0.00349 1.88573 A10 1.99498 -0.00635 0.07714 0.00000 0.07589 2.07087 A11 1.87677 0.00531 -0.04328 0.00000 -0.04330 1.83347 A12 1.97952 -0.00790 -0.03699 0.00000 -0.03719 1.94233 A13 2.25268 0.01829 0.07562 0.00000 0.07543 2.32811 A14 2.05009 -0.01060 -0.03941 0.00000 -0.03959 2.01050 A15 2.13667 0.00511 0.01063 0.00000 0.01031 2.14697 A16 2.12086 -0.00430 -0.00622 0.00000 -0.00655 2.11432 A17 2.02526 -0.00101 -0.00481 0.00000 -0.00513 2.02013 A18 1.94199 -0.00602 -0.07521 0.00000 -0.07528 1.86671 A19 2.32799 0.01901 0.15231 0.00000 0.15224 2.48023 A20 2.01320 -0.01299 -0.07697 0.00000 -0.07704 1.93616 A21 2.15824 0.00831 0.03260 0.00000 0.03244 2.19068 A22 2.10752 -0.00891 -0.01981 0.00000 -0.01996 2.08756 A23 2.01713 0.00056 -0.01308 0.00000 -0.01323 2.00390 A24 3.29746 -0.01254 -0.02242 0.00000 -0.01869 3.27876 A25 3.11537 0.13184 0.07865 0.00000 0.07970 3.19506 D1 1.70057 0.00714 0.00698 0.00000 0.00905 1.70962 D2 0.11945 -0.04122 0.00428 0.00000 0.00684 0.12629 D3 -2.72099 0.00839 0.06939 0.00000 0.07181 -2.64918 D4 -0.66726 0.05234 0.08745 0.00000 0.08482 -0.58245 D5 -2.24839 0.00397 0.08475 0.00000 0.08260 -2.16578 D6 1.19436 0.05359 0.14986 0.00000 0.14757 1.34193 D7 -0.78827 -0.05427 -0.01222 0.00000 -0.01152 -0.79979 D8 2.35209 -0.05286 0.00473 0.00000 0.00552 2.35761 D9 0.60496 0.01853 0.00539 0.00000 0.00961 0.61457 D10 -2.53786 0.01994 0.02233 0.00000 0.02666 -2.51120 D11 2.46325 0.04264 0.05349 0.00000 0.04842 2.51167 D12 -0.67958 0.04404 0.07043 0.00000 0.06547 -0.61411 D13 2.87358 -0.03688 -0.00057 0.00000 -0.00222 2.87136 D14 -0.22068 -0.03068 0.02943 0.00000 0.02788 -0.19280 D15 -2.13897 0.04878 0.02689 0.00000 0.02871 -2.11026 D16 1.04996 0.05497 0.05690 0.00000 0.05881 1.10877 D17 -0.05003 0.01188 0.04890 0.00000 0.04858 -0.00145 D18 3.13890 0.01808 0.07890 0.00000 0.07868 -3.06561 D19 0.00107 0.00604 0.02026 0.00000 0.02033 0.02140 D20 3.11128 -0.00205 -0.01492 0.00000 -0.01483 3.09645 D21 -3.09157 0.01235 0.05121 0.00000 0.05112 -3.04045 D22 0.01865 0.00426 0.01602 0.00000 0.01595 0.03460 D23 0.03562 0.00677 0.01709 0.00000 0.01716 0.05278 D24 -3.13325 0.00490 -0.00745 0.00000 -0.00737 -3.14062 D25 -3.10725 0.00823 0.03471 0.00000 0.03463 -3.07261 D26 0.00707 0.00636 0.01016 0.00000 0.01009 0.01716 Item Value Threshold Converged? Maximum Force 0.131842 0.000450 NO RMS Force 0.037354 0.000300 NO Maximum Displacement 1.135819 0.001800 NO RMS Displacement 0.330270 0.001200 NO Predicted change in Energy=-2.868476D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824517 0.934952 0.290771 2 1 0 0.569798 1.741971 -0.402760 3 1 0 1.460946 0.261011 -0.275479 4 6 0 1.006070 -0.180012 1.425035 5 1 0 1.658659 0.681791 1.506273 6 1 0 1.614856 -1.072193 1.518171 7 6 0 -0.117119 -0.353695 2.459016 8 1 0 -0.017448 -1.284363 2.992053 9 6 0 -1.179829 0.348532 2.758303 10 1 0 -1.448532 1.241468 2.244744 11 1 0 -1.871725 0.016214 3.509541 12 6 0 1.026015 2.478198 0.551315 13 1 0 1.470466 2.891940 -0.339279 14 6 0 0.852673 3.411859 1.469891 15 1 0 0.492370 3.250656 2.443877 16 1 0 1.133962 4.426693 1.255214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094142 0.000000 3 H 1.086222 1.733086 0.000000 4 C 1.600831 2.687971 1.814707 0.000000 5 H 1.495771 2.440084 1.841409 1.084056 0.000000 6 H 2.481890 3.563936 2.240157 1.084104 1.754571 7 C 2.692317 3.612953 3.216460 1.536501 2.265687 8 H 3.595996 4.585663 3.905201 2.173183 2.980375 9 C 3.232646 3.872362 4.023082 2.614406 3.120201 10 H 3.013090 3.366517 3.972139 2.952559 3.242409 11 H 4.298171 4.923959 5.049059 3.558845 4.113354 12 C 1.578002 1.288573 2.405965 2.798190 2.130555 13 H 2.154998 1.462074 2.631719 3.572864 2.885523 14 C 2.743389 2.524949 3.652965 3.595425 2.846790 15 H 3.179413 3.222649 4.155841 3.615441 2.972945 16 H 3.635678 3.205447 4.450039 4.611608 3.789806 6 7 8 9 10 6 H 0.000000 7 C 2.097896 0.000000 8 H 2.209472 1.077128 0.000000 9 C 3.371447 1.308453 2.017948 0.000000 10 H 3.907082 2.088809 2.997715 1.064556 0.000000 11 H 4.160100 2.078239 2.323281 1.074017 1.811091 12 C 3.726503 3.600791 4.604659 3.777833 3.243545 13 H 4.380105 4.570014 5.545554 4.804998 4.233413 14 C 4.548624 4.012264 5.012842 3.895516 3.256768 15 H 4.561133 3.655551 4.596390 3.364140 2.800641 16 H 5.526134 5.085907 6.079351 4.923850 4.218305 11 12 13 14 15 11 H 0.000000 12 C 4.817609 0.000000 13 H 5.852645 1.077904 0.000000 14 C 4.807589 1.321194 1.981182 0.000000 15 H 4.145623 2.112643 2.971752 1.050930 0.000000 16 H 5.793830 2.074550 2.238551 1.074755 1.790984 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 0.512934 1.049574 0.502638 2 1 0 1.386745 0.860464 1.133383 3 1 0 0.444578 2.130848 0.424840 4 6 0 -0.834556 1.110157 -0.359488 5 1 0 0.074427 0.931528 -0.922531 6 1 0 -1.383053 1.905763 -0.850859 7 6 0 -1.845313 -0.037227 -0.208775 8 1 0 -2.806300 0.232475 -0.613705 9 6 0 -1.792120 -1.212598 0.363697 10 1 0 -0.932596 -1.566700 0.882456 11 1 0 -2.649749 -1.858720 0.386309 12 6 0 1.735308 0.120851 0.137443 13 1 0 2.630465 0.665715 0.389816 14 6 0 2.030428 -1.062123 -0.371507 15 1 0 1.336055 -1.754837 -0.748928 16 1 0 3.059335 -1.358333 -0.464825 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3458491 2.2111502 1.7111310 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 216.7068733523 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= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999560 -0.009263 0.027386 -0.006680 Ang= -3.40 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=4722935. 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) = -231.360420554 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0006 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 0.020006231 -0.004807486 -0.042305971 2 1 -0.117334984 -0.076375198 -0.079604922 3 1 0.030860724 0.048748293 -0.030303926 4 6 -0.063740258 0.060276950 0.072132658 5 1 0.029610404 -0.028798396 0.085394074 6 1 -0.004550162 -0.000731405 -0.047925447 7 6 0.024058227 -0.018313167 -0.001586577 8 1 0.003872285 -0.000413005 0.003778827 9 6 -0.006694936 0.008147481 -0.007323464 10 1 -0.000049436 0.007749255 -0.003457151 11 1 0.001757663 -0.000118516 0.000463425 12 6 0.091869266 0.015946796 0.039860308 13 1 0.008759877 0.002766234 -0.004759048 14 6 -0.005887898 -0.005343459 0.005107983 15 1 -0.006438574 -0.007965363 0.015579403 16 1 -0.006098429 -0.000769014 -0.005050172 ------------------------------------------------------------------- Cartesian Forces: Max 0.117334984 RMS 0.037829150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.161444698 RMS 0.037106216 Search for a local minimum. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00649 0.00707 0.01613 0.01700 Eigenvalues --- 0.01734 0.02064 0.03018 0.03198 0.03202 Eigenvalues --- 0.03207 0.03350 0.07004 0.07599 0.08477 Eigenvalues --- 0.12803 0.15469 0.15959 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16096 0.19440 0.20896 Eigenvalues --- 0.21875 0.26926 0.30536 0.31066 0.35110 Eigenvalues --- 0.35331 0.35405 0.35424 0.35963 0.36367 Eigenvalues --- 0.36371 0.36634 0.36806 0.36806 0.49691 Eigenvalues --- 0.62851 0.63068 RFO step: Lambda=-2.41146191D-01 EMin= 2.68038038D-03 Quartic linear search produced a step of -0.33668. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.13973533 RMS(Int)= 0.00584065 Iteration 2 RMS(Cart)= 0.00679116 RMS(Int)= 0.00112972 Iteration 3 RMS(Cart)= 0.00002846 RMS(Int)= 0.00112947 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00112947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06763 0.02144 -0.00276 0.01710 0.01435 2.08198 R2 2.05266 0.00363 -0.00047 0.00296 0.00249 2.05515 R3 3.02513 0.05075 -0.01544 0.04891 0.03347 3.05860 R4 2.98199 0.02341 -0.02220 0.01889 -0.00331 2.97868 R5 2.04857 0.00133 0.00023 -0.00012 0.00011 2.04868 R6 2.04866 -0.00607 0.00047 -0.00431 -0.00384 2.04482 R7 2.90357 -0.02191 -0.00888 -0.01059 -0.01946 2.88410 R8 2.03548 0.00259 -0.00006 0.00139 0.00133 2.03681 R9 2.47262 0.01016 0.00247 0.00437 0.00684 2.47946 R10 2.01172 0.00818 0.00324 0.00189 0.00513 2.01684 R11 2.02960 -0.00077 -0.00020 -0.00034 -0.00054 2.02905 R12 2.03694 0.00861 -0.00031 0.00509 0.00478 2.04173 R13 2.49670 0.00334 -0.00162 0.00290 0.00127 2.49797 R14 1.98597 0.01787 0.00761 0.00763 0.01525 2.00121 R15 2.03099 -0.00131 -0.00044 -0.00074 -0.00119 2.02981 A1 1.83755 -0.06593 0.00758 -0.05574 -0.04450 1.79305 A2 0.94351 0.16144 0.00918 0.17037 0.18155 1.12506 A3 1.44122 0.06759 -0.00128 0.06289 0.06030 1.50152 A4 2.23704 -0.03275 0.03282 -0.05034 -0.01696 2.22007 A5 2.15278 -0.07143 -0.03658 -0.03507 -0.07246 2.08031 A6 1.12373 0.07603 0.00561 0.09368 0.10179 1.22552 A7 2.34304 -0.04206 0.01003 -0.05045 -0.04076 2.30228 A8 2.06308 -0.00253 -0.02001 0.01324 -0.00613 2.05695 A9 1.88573 -0.02949 -0.00117 -0.02969 -0.02926 1.85647 A10 2.07087 -0.04155 -0.02555 -0.03819 -0.06497 2.00590 A11 1.83347 0.03477 0.01458 0.02124 0.03519 1.86866 A12 1.94233 0.01196 0.01252 0.00657 0.01911 1.96144 A13 2.32811 -0.02663 -0.02540 -0.01343 -0.03881 2.28930 A14 2.01050 0.01469 0.01333 0.00687 0.02021 2.03071 A15 2.14697 -0.00086 -0.00347 0.00080 -0.00264 2.14434 A16 2.11432 -0.00068 0.00220 -0.00173 0.00050 2.11482 A17 2.02013 0.00166 0.00173 0.00098 0.00274 2.02287 A18 1.86671 0.02419 0.02534 0.01817 0.04351 1.91023 A19 2.48023 -0.04718 -0.05126 -0.03230 -0.08356 2.39667 A20 1.93616 0.02301 0.02594 0.01417 0.04011 1.97627 A21 2.19068 -0.00494 -0.01092 -0.00255 -0.01348 2.17720 A22 2.08756 -0.00046 0.00672 -0.00215 0.00457 2.09212 A23 2.00390 0.00564 0.00446 0.00498 0.00943 2.01333 A24 3.27876 0.00166 0.00629 0.00715 0.01581 3.29457 A25 3.19506 0.11401 -0.02683 0.17392 0.14887 3.34394 D1 1.70962 0.00976 -0.00305 0.01135 0.00579 1.71541 D2 0.12629 -0.04009 -0.00230 -0.05921 -0.06132 0.06497 D3 -2.64918 -0.00834 -0.02418 -0.00077 -0.02568 -2.67487 D4 -0.58245 0.02861 -0.02856 0.04128 0.01225 -0.57020 D5 -2.16578 -0.02124 -0.02781 -0.02928 -0.05486 -2.22065 D6 1.34193 0.01051 -0.04969 0.02916 -0.01923 1.32271 D7 -0.79979 -0.05180 0.00388 -0.08242 -0.07585 -0.87564 D8 2.35761 -0.05357 -0.00186 -0.08528 -0.08445 2.27317 D9 0.61457 0.02209 -0.00324 0.03032 0.02457 0.63915 D10 -2.51120 0.02032 -0.00897 0.02747 0.01597 -2.49523 D11 2.51167 0.02318 -0.01630 0.04530 0.02883 2.54049 D12 -0.61411 0.02140 -0.02204 0.04244 0.02022 -0.59389 D13 2.87136 -0.03489 0.00075 -0.04894 -0.04798 2.82338 D14 -0.19280 -0.03625 -0.00939 -0.04956 -0.05875 -0.25154 D15 -2.11026 0.03916 -0.00967 0.05443 0.04381 -2.06645 D16 1.10877 0.03780 -0.01980 0.05380 0.03304 1.14181 D17 -0.00145 0.00178 -0.01636 0.00816 -0.00744 -0.00889 D18 -3.06561 0.00041 -0.02649 0.00753 -0.01821 -3.08382 D19 0.02140 -0.00093 -0.00685 0.00085 -0.00600 0.01540 D20 3.09645 0.00159 0.00499 0.00179 0.00678 3.10323 D21 -3.04045 -0.00215 -0.01721 0.00025 -0.01695 -3.05740 D22 0.03460 0.00037 -0.00537 0.00120 -0.00417 0.03043 D23 0.05278 0.00112 -0.00578 0.00351 -0.00228 0.05050 D24 -3.14062 0.00718 0.00248 0.01028 0.01275 -3.12787 D25 -3.07261 -0.00067 -0.01166 0.00058 -0.01107 -3.08369 D26 0.01716 0.00539 -0.00340 0.00735 0.00396 0.02112 Item Value Threshold Converged? Maximum Force 0.161445 0.000450 NO RMS Force 0.037106 0.000300 NO Maximum Displacement 0.511252 0.001800 NO RMS Displacement 0.140628 0.001200 NO Predicted change in Energy=-9.460799D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838724 0.911619 0.232345 2 1 0 0.437192 1.596495 -0.531549 3 1 0 1.503847 0.272892 -0.344179 4 6 0 1.034533 -0.157638 1.431523 5 1 0 1.695953 0.687996 1.582290 6 1 0 1.649013 -1.044274 1.516175 7 6 0 -0.085840 -0.289330 2.459489 8 1 0 -0.024767 -1.209433 3.017523 9 6 0 -1.115920 0.481209 2.717824 10 1 0 -1.319379 1.377318 2.175003 11 1 0 -1.836541 0.212929 3.467241 12 6 0 1.018431 2.448018 0.535250 13 1 0 1.449915 2.936500 -0.326461 14 6 0 0.791700 3.272815 1.543039 15 1 0 0.420758 2.980113 2.490774 16 1 0 1.018059 4.317792 1.440398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101734 0.000000 3 H 1.087539 1.710201 0.000000 4 C 1.618542 2.699528 1.886459 0.000000 5 H 1.614683 2.622627 1.980026 1.084114 0.000000 6 H 2.475945 3.554624 2.284057 1.082070 1.734166 7 C 2.693932 3.574383 3.271660 1.526202 2.213466 8 H 3.605787 4.547808 3.979321 2.178024 2.936156 9 C 3.191158 3.770205 4.035151 2.585951 3.039544 10 H 2.940783 3.234039 3.941655 2.906846 3.149397 11 H 4.255557 4.803586 5.068404 3.539002 4.032027 12 C 1.576251 1.483574 2.395872 2.755541 2.157083 13 H 2.187684 1.692123 2.664213 3.582839 2.959668 14 C 2.700996 2.690658 3.615009 3.440845 2.738706 15 H 3.090932 3.324020 4.066828 3.368117 2.775836 16 H 3.618503 3.410489 4.447687 4.475469 3.695280 6 7 8 9 10 6 H 0.000000 7 C 2.114118 0.000000 8 H 2.254521 1.077832 0.000000 9 C 3.378744 1.312072 2.034381 0.000000 10 H 3.887095 2.092909 3.012829 1.067268 0.000000 11 H 4.187637 2.081534 2.346889 1.073729 1.814700 12 C 3.681841 3.523519 4.541684 3.631449 3.049680 13 H 4.391071 4.530567 5.526815 4.677567 4.044424 14 C 4.401473 3.781381 4.788661 3.579414 2.906707 15 H 4.319044 3.308607 4.245969 2.942355 2.386784 16 H 5.399592 4.845897 5.841663 4.572205 3.827486 11 12 13 14 15 11 H 0.000000 12 C 4.662945 0.000000 13 H 5.710587 1.080434 0.000000 14 C 4.469128 1.321868 2.010319 0.000000 15 H 3.702187 2.112915 2.999646 1.058997 0.000000 16 H 5.395065 2.077341 2.283913 1.074127 1.802621 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 0.553180 1.098061 0.505079 2 1 0 1.317477 0.935709 1.281809 3 1 0 0.550205 2.179920 0.394104 4 6 0 -0.799403 1.115801 -0.383676 5 1 0 0.050724 0.880522 -1.013939 6 1 0 -1.330470 1.920006 -0.875709 7 6 0 -1.793658 -0.026121 -0.191939 8 1 0 -2.774277 0.215995 -0.568088 9 6 0 -1.667591 -1.191105 0.398360 10 1 0 -0.765043 -1.504723 0.873873 11 1 0 -2.496324 -1.869955 0.470875 12 6 0 1.713697 0.103646 0.119194 13 1 0 2.667639 0.564173 0.331911 14 6 0 1.823195 -1.111611 -0.389230 15 1 0 1.008538 -1.707098 -0.710485 16 1 0 2.795013 -1.546579 -0.531081 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1527784 2.4299892 1.8305644 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 218.4604728296 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= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.008131 -0.009562 0.009387 Ang= 1.80 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=4723396. 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) = -231.454572336 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0015 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 0.020045505 0.011892487 -0.041414250 2 1 -0.091880931 -0.077807252 -0.040411274 3 1 0.030692183 0.044935870 -0.019346116 4 6 -0.051254564 0.069678726 0.051497426 5 1 0.020821165 -0.026215484 0.066348654 6 1 -0.007071813 -0.004040556 -0.042959674 7 6 0.013156626 -0.015927203 -0.000371707 8 1 0.002464367 0.000767854 0.003231450 9 6 -0.003877088 0.004139196 -0.006080710 10 1 0.000017180 0.004080264 -0.002737046 11 1 0.001525495 -0.000139699 0.000776329 12 6 0.074737502 0.005253377 0.028358778 13 1 0.001186004 -0.002232448 -0.003682551 14 6 -0.002622936 -0.008027665 0.001853839 15 1 -0.003130665 -0.006412634 0.008718444 16 1 -0.004808032 0.000055166 -0.003781592 ------------------------------------------------------------------- Cartesian Forces: Max 0.091880931 RMS 0.031127695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.124286938 RMS 0.029539133 Search for a local minimum. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -9.42D-02 DEPred=-9.46D-02 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 5.0454D-01 1.0935D+00 Trust test= 9.95D-01 RLast= 3.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Linear search step of 0.634 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.25254647 RMS(Int)= 0.02971493 Iteration 2 RMS(Cart)= 0.04993172 RMS(Int)= 0.00518391 Iteration 3 RMS(Cart)= 0.00256841 RMS(Int)= 0.00451857 Iteration 4 RMS(Cart)= 0.00001803 RMS(Int)= 0.00451856 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00451856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08198 0.01314 0.02870 0.00000 0.02870 2.11067 R2 2.05515 0.00264 0.00498 0.00000 0.00498 2.06013 R3 3.05860 0.02735 0.06694 0.00000 0.06694 3.12554 R4 2.97868 0.00242 -0.00662 0.00000 -0.00662 2.97207 R5 2.04868 0.00148 0.00022 0.00000 0.00022 2.04890 R6 2.04482 -0.00407 -0.00769 0.00000 -0.00769 2.03713 R7 2.88410 -0.01263 -0.03892 0.00000 -0.03892 2.84518 R8 2.03681 0.00116 0.00266 0.00000 0.00266 2.03947 R9 2.47946 0.00499 0.01368 0.00000 0.01368 2.49313 R10 2.01684 0.00481 0.01025 0.00000 0.01025 2.02709 R11 2.02905 -0.00045 -0.00109 0.00000 -0.00109 2.02797 R12 2.04173 0.00240 0.00956 0.00000 0.00956 2.05129 R13 2.49797 -0.00199 0.00255 0.00000 0.00255 2.50052 R14 2.00121 0.01067 0.03049 0.00000 0.03049 2.03171 R15 2.02981 -0.00060 -0.00237 0.00000 -0.00237 2.02744 A1 1.79305 -0.04455 -0.08899 0.00000 -0.07625 1.71680 A2 1.12506 0.12429 0.36310 0.00000 0.37110 1.49615 A3 1.50152 0.05504 0.12060 0.00000 0.11746 1.61897 A4 2.22007 -0.04093 -0.03393 0.00000 -0.02700 2.19307 A5 2.08031 -0.04062 -0.14493 0.00000 -0.14520 1.93512 A6 1.22552 0.06222 0.20358 0.00000 0.21307 1.43859 A7 2.30228 -0.04254 -0.08153 0.00000 -0.08155 2.22073 A8 2.05695 0.00636 -0.01227 0.00000 -0.01256 2.04438 A9 1.85647 -0.02023 -0.05853 0.00000 -0.04827 1.80819 A10 2.00590 -0.03166 -0.12993 0.00000 -0.13631 1.86960 A11 1.86866 0.02600 0.07038 0.00000 0.06683 1.93548 A12 1.96144 0.00813 0.03822 0.00000 0.03817 1.99961 A13 2.28930 -0.01657 -0.07762 0.00000 -0.07767 2.21163 A14 2.03071 0.00845 0.04043 0.00000 0.04038 2.07109 A15 2.14434 -0.00050 -0.00527 0.00000 -0.00540 2.13894 A16 2.11482 -0.00078 0.00101 0.00000 0.00088 2.11570 A17 2.02287 0.00134 0.00548 0.00000 0.00536 2.02823 A18 1.91023 0.01121 0.08703 0.00000 0.08698 1.99721 A19 2.39667 -0.03007 -0.16712 0.00000 -0.16717 2.22951 A20 1.97627 0.01888 0.08021 0.00000 0.08016 2.05643 A21 2.17720 -0.00332 -0.02696 0.00000 -0.02713 2.15007 A22 2.09212 -0.00030 0.00913 0.00000 0.00896 2.10108 A23 2.01333 0.00374 0.01886 0.00000 0.01869 2.03202 A24 3.29457 0.01049 0.03161 0.00000 0.04121 3.33578 A25 3.34394 0.10306 0.29775 0.00000 0.30376 3.64770 D1 1.71541 -0.00022 0.01159 0.00000 0.00138 1.71679 D2 0.06497 -0.03895 -0.12264 0.00000 -0.11718 -0.05222 D3 -2.67487 -0.01070 -0.05136 0.00000 -0.05197 -2.72683 D4 -0.57020 0.02791 0.02450 0.00000 0.01786 -0.55234 D5 -2.22065 -0.01082 -0.10973 0.00000 -0.10070 -2.32135 D6 1.32271 0.01744 -0.03845 0.00000 -0.03548 1.28722 D7 -0.87564 -0.04096 -0.15169 0.00000 -0.14088 -1.01651 D8 2.27317 -0.04372 -0.16889 0.00000 -0.15804 2.11513 D9 0.63915 0.01763 0.04915 0.00000 0.04138 0.68052 D10 -2.49523 0.01487 0.03194 0.00000 0.02421 -2.47102 D11 2.54049 0.02589 0.05765 0.00000 0.05455 2.59504 D12 -0.59389 0.02313 0.04045 0.00000 0.03739 -0.55650 D13 2.82338 -0.03037 -0.09595 0.00000 -0.09600 2.72738 D14 -0.25154 -0.03113 -0.11749 0.00000 -0.11749 -0.36904 D15 -2.06645 0.03186 0.08762 0.00000 0.08430 -1.98215 D16 1.14181 0.03110 0.06608 0.00000 0.06281 1.20462 D17 -0.00889 0.00564 -0.01488 0.00000 -0.01159 -0.02049 D18 -3.08382 0.00487 -0.03642 0.00000 -0.03308 -3.11690 D19 0.01540 0.00010 -0.01201 0.00000 -0.01197 0.00343 D20 3.10323 0.00145 0.01356 0.00000 0.01360 3.11683 D21 -3.05740 -0.00063 -0.03390 0.00000 -0.03394 -3.09134 D22 0.03043 0.00072 -0.00833 0.00000 -0.00837 0.02206 D23 0.05050 0.00210 -0.00456 0.00000 -0.00453 0.04598 D24 -3.12787 0.00641 0.02551 0.00000 0.02554 -3.10233 D25 -3.08369 -0.00071 -0.02215 0.00000 -0.02217 -3.10586 D26 0.02112 0.00361 0.00792 0.00000 0.00789 0.02901 Item Value Threshold Converged? Maximum Force 0.124287 0.000450 NO RMS Force 0.029539 0.000300 NO Maximum Displacement 1.064438 0.001800 NO RMS Displacement 0.287607 0.001200 NO Predicted change in Energy=-1.205718D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861862 0.887022 0.123936 2 1 0 0.198445 1.246677 -0.699492 3 1 0 1.573142 0.323427 -0.480150 4 6 0 1.085778 -0.088029 1.441028 5 1 0 1.749300 0.714570 1.742908 6 1 0 1.706406 -0.967212 1.503834 7 6 0 -0.029406 -0.144690 2.450978 8 1 0 -0.046258 -1.041587 3.051020 9 6 0 -0.981435 0.751755 2.625920 10 1 0 -1.050883 1.643117 2.033200 11 1 0 -1.749856 0.610753 3.361654 12 6 0 0.994666 2.403252 0.520106 13 1 0 1.386734 3.040170 -0.266608 14 6 0 0.678426 2.969752 1.673350 15 1 0 0.313826 2.416837 2.520262 16 1 0 0.784931 4.029209 1.804740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116919 0.000000 3 H 1.090174 1.670417 0.000000 4 C 1.653963 2.674066 2.024289 0.000000 5 H 1.854280 2.941701 2.264069 1.084231 0.000000 6 H 2.460804 3.468414 2.370591 1.078001 1.699231 7 C 2.697019 3.451562 3.373249 1.505605 2.098448 8 H 3.621054 4.400270 4.117631 2.186973 2.831832 9 C 3.110621 3.563065 4.044379 2.526376 2.870193 10 H 2.806343 3.030774 3.865749 2.812980 2.964371 11 H 4.168958 4.548976 5.087665 3.495415 3.856840 12 C 1.572749 1.859853 2.379247 2.657608 2.217287 13 H 2.250347 2.194547 2.731490 3.576622 3.094838 14 C 2.602325 2.971489 3.527196 3.093531 2.497490 15 H 2.895351 3.427741 3.869201 2.834609 2.358512 16 H 3.564318 3.789146 4.424344 4.144206 3.452631 6 7 8 9 10 6 H 0.000000 7 C 2.141651 0.000000 8 H 2.339049 1.079240 0.000000 9 C 3.382073 1.319309 2.066722 0.000000 10 H 3.833627 2.101002 3.041853 1.072692 0.000000 11 H 4.229329 2.088055 2.393526 1.073153 1.821848 12 C 3.582502 3.356933 4.399541 3.326691 2.655471 13 H 4.392694 4.419735 5.451684 4.383125 3.630819 14 C 4.072488 3.287169 4.302787 2.929512 2.209063 15 H 3.797920 2.585349 3.517393 2.112194 1.642651 16 H 5.089585 4.301418 5.287443 3.812622 3.019245 11 12 13 14 15 11 H 0.000000 12 C 4.338185 0.000000 13 H 5.376295 1.085496 0.000000 14 C 3.783094 1.323216 2.066421 0.000000 15 H 2.868564 2.112902 3.050626 1.075132 0.000000 16 H 4.531552 2.082789 2.372941 1.072873 1.825830 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 0.705672 1.140472 0.500646 2 1 0 1.186813 1.050069 1.504558 3 1 0 0.881263 2.203705 0.335773 4 6 0 -0.670216 1.143690 -0.417240 5 1 0 0.005623 0.761641 -1.174100 6 1 0 -1.133308 1.991534 -0.895563 7 6 0 -1.682421 0.063861 -0.141095 8 1 0 -2.690944 0.307584 -0.438145 9 6 0 -1.460082 -1.091879 0.455065 10 1 0 -0.491477 -1.377989 0.816470 11 1 0 -2.255751 -1.791106 0.627255 12 6 0 1.666957 -0.025735 0.065405 13 1 0 2.722802 0.191375 0.193292 14 6 0 1.334320 -1.212528 -0.416026 15 1 0 0.317920 -1.506315 -0.607155 16 1 0 2.091678 -1.937780 -0.642907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9619058 2.9657968 2.1142414 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 224.0597352062 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= 7.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998765 0.011633 -0.024616 0.041562 Ang= 5.70 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=4723938. 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) = -231.562358244 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011197098 0.008028194 -0.023453616 2 1 -0.039843634 -0.055739126 0.017399819 3 1 0.025564691 0.037303924 -0.005784133 4 6 -0.027768953 0.069790227 0.018163427 5 1 0.012380617 -0.015543239 0.029058615 6 1 -0.009678830 -0.008904272 -0.032276473 7 6 -0.008845068 -0.012495409 -0.002151439 8 1 0.000577379 0.003266528 0.002316992 9 6 -0.010710820 -0.009954899 -0.001964714 10 1 -0.011137494 -0.014139310 0.000301028 11 1 0.000693572 -0.000845518 0.001818583 12 6 0.040382160 -0.010614035 0.004512021 13 1 -0.005716875 -0.005244114 0.000482241 14 6 0.008761561 0.001122196 -0.001390980 15 1 0.015082995 0.012449790 -0.005190485 16 1 -0.000938398 0.001519063 -0.001840886 ------------------------------------------------------------------- Cartesian Forces: Max 0.069790227 RMS 0.020084745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096135028 RMS 0.027985413 Search for a local minimum. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00649 0.00715 0.01706 0.01747 Eigenvalues --- 0.01953 0.02806 0.03198 0.03199 0.03203 Eigenvalues --- 0.03319 0.04585 0.07231 0.08042 0.09942 Eigenvalues --- 0.11264 0.14767 0.15964 0.15993 0.15996 Eigenvalues --- 0.16000 0.16028 0.16190 0.20489 0.21236 Eigenvalues --- 0.21900 0.29623 0.30974 0.33815 0.35328 Eigenvalues --- 0.35406 0.35422 0.36130 0.36281 0.36368 Eigenvalues --- 0.36620 0.36804 0.36806 0.38487 0.61885 Eigenvalues --- 0.62796 0.65266 RFO step: Lambda=-1.52456630D-01 EMin= 2.76464905D-03 Quartic linear search produced a step of 0.19343. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.21483928 RMS(Int)= 0.02571691 Iteration 2 RMS(Cart)= 0.04956541 RMS(Int)= 0.00795707 Iteration 3 RMS(Cart)= 0.00247895 RMS(Int)= 0.00778552 Iteration 4 RMS(Cart)= 0.00005392 RMS(Int)= 0.00778550 Iteration 5 RMS(Cart)= 0.00000109 RMS(Int)= 0.00778550 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00778550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11067 -0.00711 0.00555 -0.02643 -0.02088 2.08979 R2 2.06013 0.00060 0.00096 -0.00116 -0.00020 2.05993 R3 3.12554 -0.00181 0.01295 -0.06994 -0.05699 3.06855 R4 2.97207 0.00326 -0.00128 -0.03798 -0.03926 2.93281 R5 2.04890 0.00416 0.00004 0.01135 0.01139 2.06029 R6 2.03713 -0.00019 -0.00149 0.00130 -0.00019 2.03694 R7 2.84518 0.02329 -0.00753 0.02313 0.01560 2.86078 R8 2.03947 -0.00144 0.00051 -0.00225 -0.00173 2.03773 R9 2.49313 -0.00166 0.00265 -0.00300 -0.00035 2.49278 R10 2.02709 -0.01119 0.00198 -0.00497 -0.00298 2.02411 R11 2.02797 0.00086 -0.00021 0.00082 0.00061 2.02858 R12 2.05129 -0.00549 0.00185 -0.01284 -0.01099 2.04030 R13 2.50052 -0.00635 0.00049 -0.01600 -0.01551 2.48500 R14 2.03171 -0.01561 0.00590 -0.01026 -0.00437 2.02734 R15 2.02744 0.00118 -0.00046 0.00185 0.00139 2.02883 A1 1.71680 -0.00462 -0.01475 0.01850 0.02777 1.74458 A2 1.49615 0.03952 0.07178 0.16186 0.25722 1.75338 A3 1.61897 0.02344 0.02272 0.10636 0.12931 1.74829 A4 2.19307 -0.07818 -0.00522 -0.23232 -0.23077 1.96230 A5 1.93512 0.05919 -0.02809 0.10559 0.08922 2.02434 A6 1.43859 0.02088 0.04122 0.07712 0.12038 1.55896 A7 2.22073 -0.04518 -0.01577 -0.11530 -0.13091 2.08982 A8 2.04438 0.04720 -0.00243 0.06160 0.05629 2.10067 A9 1.80819 -0.00193 -0.00934 0.00566 0.00388 1.81207 A10 1.86960 0.01348 -0.02637 0.01098 -0.02143 1.84816 A11 1.93548 -0.01578 0.01293 0.00850 0.01749 1.95297 A12 1.99961 -0.02023 0.00738 -0.02230 -0.01493 1.98469 A13 2.21163 0.04475 -0.01502 0.04984 0.03481 2.24644 A14 2.07109 -0.02478 0.00781 -0.02789 -0.02009 2.05100 A15 2.13894 0.00814 -0.00104 0.01106 0.01000 2.14894 A16 2.11570 -0.00570 0.00017 -0.00888 -0.00873 2.10697 A17 2.02823 -0.00267 0.00104 -0.00244 -0.00142 2.02680 A18 1.99721 -0.02987 0.01682 -0.05835 -0.04153 1.95568 A19 2.22951 0.05254 -0.03234 0.06112 0.02878 2.25828 A20 2.05643 -0.02263 0.01551 -0.00275 0.01275 2.06919 A21 2.15007 0.01032 -0.00525 0.00875 0.00348 2.15355 A22 2.10108 -0.00674 0.00173 -0.00404 -0.00234 2.09874 A23 2.03202 -0.00362 0.00361 -0.00478 -0.00119 2.03083 A24 3.33578 0.01882 0.00797 0.12486 0.15709 3.49286 A25 3.64770 0.09614 0.05876 0.30289 0.35839 4.00609 D1 1.71679 -0.00957 0.00027 -0.04199 -0.03968 1.67711 D2 -0.05222 -0.02200 -0.02267 -0.10486 -0.11324 -0.16546 D3 -2.72683 0.01606 -0.01005 0.00871 0.00720 -2.71964 D4 -0.55234 0.04400 0.00346 0.12440 0.11332 -0.43902 D5 -2.32135 0.03157 -0.01948 0.06152 0.03976 -2.28159 D6 1.28722 0.06963 -0.00686 0.17510 0.16020 1.44742 D7 -1.01651 -0.01777 -0.02725 -0.08375 -0.09022 -1.10673 D8 2.11513 -0.01341 -0.03057 -0.08027 -0.09006 2.02506 D9 0.68052 0.00352 0.00800 0.05089 0.05324 0.73377 D10 -2.47102 0.00788 0.00468 0.05437 0.05340 -2.41762 D11 2.59504 0.03772 0.01055 0.14062 0.13605 2.73109 D12 -0.55650 0.04208 0.00723 0.14410 0.13621 -0.42030 D13 2.72738 -0.02034 -0.01857 -0.05844 -0.07857 2.64881 D14 -0.36904 -0.01254 -0.02273 -0.04820 -0.07248 -0.44151 D15 -1.98215 0.02552 0.01631 0.05614 0.07167 -1.91048 D16 1.20462 0.03332 0.01215 0.06638 0.07777 1.28239 D17 -0.02049 0.02278 -0.00224 0.07289 0.07296 0.05248 D18 -3.11690 0.03058 -0.00640 0.08313 0.07906 -3.03784 D19 0.00343 0.00718 -0.00232 0.01114 0.00884 0.01226 D20 3.11683 -0.00284 0.00263 -0.00005 0.00259 3.11942 D21 -3.09134 0.01506 -0.00656 0.02152 0.01494 -3.07640 D22 0.02206 0.00504 -0.00162 0.01032 0.00869 0.03076 D23 0.04598 0.00702 -0.00088 0.01560 0.01472 0.06070 D24 -3.10233 -0.00076 0.00494 0.00328 0.00822 -3.09411 D25 -3.10586 0.01149 -0.00429 0.01892 0.01463 -3.09123 D26 0.02901 0.00372 0.00153 0.00660 0.00813 0.03714 Item Value Threshold Converged? Maximum Force 0.096135 0.000450 NO RMS Force 0.027985 0.000300 NO Maximum Displacement 0.691611 0.001800 NO RMS Displacement 0.249554 0.001200 NO Predicted change in Energy=-1.139844D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886474 0.957589 0.198884 2 1 0 0.041454 0.979848 -0.514130 3 1 0 1.665677 0.549520 -0.444987 4 6 0 1.043484 -0.014285 1.490220 5 1 0 1.673440 0.738820 1.964199 6 1 0 1.679631 -0.882487 1.431783 7 6 0 -0.122599 -0.231072 2.430981 8 1 0 -0.106414 -1.187638 2.928473 9 6 0 -1.150678 0.561109 2.666761 10 1 0 -1.287338 1.504071 2.177443 11 1 0 -1.922970 0.267961 3.352313 12 6 0 1.071787 2.475535 0.463699 13 1 0 1.359010 3.010652 -0.428970 14 6 0 0.919304 3.152487 1.580717 15 1 0 0.679811 2.694300 2.520745 16 1 0 1.045606 4.218613 1.588554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105868 0.000000 3 H 1.090068 1.681685 0.000000 4 C 1.623804 2.451486 2.109508 0.000000 5 H 1.945125 2.977178 2.416623 1.090260 0.000000 6 H 2.352662 3.152537 2.360742 1.077902 1.706500 7 C 2.722756 3.188561 3.475406 1.513862 2.093880 8 H 3.610884 4.070796 4.187871 2.183483 2.794450 9 C 3.224531 3.422658 4.197018 2.555323 2.915616 10 H 2.989782 3.047140 4.063078 2.865382 3.065500 11 H 4.279331 4.394897 5.232317 3.513816 3.883650 12 C 1.551976 2.062721 2.210871 2.693279 2.372692 13 H 2.198308 2.422266 2.480216 3.596261 3.314716 14 C 2.593862 3.143146 3.381714 3.170498 2.557649 15 H 2.906874 3.543630 3.790459 2.920732 2.262951 16 H 3.548349 3.989887 4.240521 4.234040 3.555874 6 7 8 9 10 6 H 0.000000 7 C 2.161197 0.000000 8 H 2.350140 1.078322 0.000000 9 C 3.408781 1.319124 2.053557 0.000000 10 H 3.880022 2.105141 3.033797 1.071114 0.000000 11 H 4.241544 2.083080 2.366069 1.073477 1.819976 12 C 3.547249 3.552813 4.569695 3.668496 3.073456 13 H 4.326862 4.569821 5.571852 4.677856 4.008283 14 C 4.108686 3.641015 4.658888 3.489922 2.818267 15 H 3.870257 3.034753 3.981688 2.814696 2.324688 16 H 5.142741 4.676974 5.687713 4.400400 3.627417 11 12 13 14 15 11 H 0.000000 12 C 4.710206 0.000000 13 H 5.708927 1.079678 0.000000 14 C 4.420132 1.315008 2.062111 0.000000 15 H 3.654188 2.105456 3.043388 1.072822 0.000000 16 H 5.246993 2.074682 2.372298 1.073609 1.823819 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 0.669185 1.073960 0.492017 2 1 0 0.681207 1.055670 1.597668 3 1 0 1.016222 2.092308 0.316571 4 6 0 -0.641303 1.048530 -0.466479 5 1 0 -0.041466 0.589242 -1.252556 6 1 0 -0.994620 1.963530 -0.913484 7 6 0 -1.772825 0.081576 -0.190009 8 1 0 -2.735322 0.432807 -0.526185 9 6 0 -1.732827 -1.076675 0.440027 10 1 0 -0.836132 -1.482507 0.862546 11 1 0 -2.626165 -1.654623 0.582420 12 6 0 1.759953 0.014719 0.180790 13 1 0 2.731898 0.315498 0.542120 14 6 0 1.646882 -1.145721 -0.427355 15 1 0 0.729639 -1.500929 -0.855651 16 1 0 2.500343 -1.789331 -0.527401 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2678013 2.4716452 1.9204977 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 219.4071985910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999520 0.000509 0.030500 -0.005318 Ang= 3.55 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=4723592. 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) = -231.648281628 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0027 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 0.001200759 -0.012228446 -0.019550570 2 1 -0.007284969 -0.021108656 0.023513954 3 1 0.008153813 0.017059403 -0.000320790 4 6 -0.006372741 0.067208145 0.011474419 5 1 0.007889624 -0.015380023 0.019196679 6 1 -0.008607973 -0.004603249 -0.020271768 7 6 -0.008217390 -0.012710480 -0.009768098 8 1 0.001785343 0.002057103 0.002637355 9 6 0.001686184 -0.001582527 -0.003757355 10 1 0.000592616 0.000538509 -0.001252907 11 1 0.000832026 0.000435410 0.001161167 12 6 0.011546914 -0.017611031 -0.005735270 13 1 -0.003847957 -0.000468772 0.000527613 14 6 0.001459818 -0.001414590 0.001930376 15 1 -0.001332109 -0.000159784 -0.000780568 16 1 0.000516042 -0.000031011 0.000995761 ------------------------------------------------------------------- Cartesian Forces: Max 0.067208145 RMS 0.013440526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027946624 RMS 0.009670896 Search for a local minimum. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.59D-02 DEPred=-1.14D-01 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 7.02D-01 DXNew= 8.4853D-01 2.1064D+00 Trust test= 7.54D-01 RLast= 7.02D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00657 0.00723 0.01724 0.01749 Eigenvalues --- 0.01957 0.03024 0.03198 0.03200 0.03206 Eigenvalues --- 0.03402 0.06032 0.06903 0.07921 0.11560 Eigenvalues --- 0.12444 0.14468 0.15973 0.15992 0.16000 Eigenvalues --- 0.16008 0.16127 0.16198 0.21269 0.21535 Eigenvalues --- 0.21980 0.29631 0.31014 0.33840 0.35326 Eigenvalues --- 0.35410 0.35422 0.36200 0.36359 0.36370 Eigenvalues --- 0.36621 0.36804 0.36806 0.38317 0.62682 Eigenvalues --- 0.63183 0.74204 RFO step: Lambda=-1.06793336D-01 EMin= 2.83382552D-03 Quartic linear search produced a step of 1.33723. Iteration 1 RMS(Cart)= 0.20412136 RMS(Int)= 0.07656343 Iteration 2 RMS(Cart)= 0.11763646 RMS(Int)= 0.02831925 Iteration 3 RMS(Cart)= 0.03117225 RMS(Int)= 0.01874934 Iteration 4 RMS(Cart)= 0.00144366 RMS(Int)= 0.01871543 Iteration 5 RMS(Cart)= 0.00003959 RMS(Int)= 0.01871541 Iteration 6 RMS(Cart)= 0.00000348 RMS(Int)= 0.01871541 Iteration 7 RMS(Cart)= 0.00000011 RMS(Int)= 0.01871541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08979 -0.01002 -0.02793 -0.03583 -0.06376 2.02603 R2 2.05993 -0.00037 -0.00027 -0.00262 -0.00289 2.05704 R3 3.06855 -0.02299 -0.07621 -0.12362 -0.19983 2.86872 R4 2.93281 -0.01878 -0.05250 -0.10306 -0.15556 2.77725 R5 2.06029 0.00228 0.01524 0.00284 0.01807 2.07837 R6 2.03694 -0.00027 -0.00025 -0.00025 -0.00050 2.03644 R7 2.86078 -0.00265 0.02087 -0.04318 -0.02232 2.83847 R8 2.03773 -0.00058 -0.00232 -0.00103 -0.00335 2.03439 R9 2.49278 -0.00348 -0.00047 -0.00354 -0.00401 2.48877 R10 2.02411 0.00097 -0.00399 0.01455 0.01056 2.03467 R11 2.02858 0.00002 0.00082 -0.00084 -0.00002 2.02855 R12 2.04030 -0.00169 -0.01470 0.00139 -0.01331 2.02699 R13 2.48500 0.00092 -0.02074 0.01344 -0.00731 2.47770 R14 2.02734 -0.00032 -0.00584 0.01852 0.01268 2.04002 R15 2.02883 0.00004 0.00186 -0.00183 0.00004 2.02886 A1 1.74458 0.00320 0.03714 0.10761 0.19419 1.93877 A2 1.75338 0.02432 0.34397 0.06726 0.47329 2.22667 A3 1.74829 0.01453 0.17292 0.08881 0.25058 1.99886 A4 1.96230 -0.01483 -0.30860 0.01863 -0.25757 1.70473 A5 2.02434 0.00159 0.11931 -0.07732 0.04668 2.07102 A6 1.55896 0.02698 0.16097 0.20327 0.37602 1.93498 A7 2.08982 -0.01490 -0.17506 -0.05082 -0.23359 1.85623 A8 2.10067 -0.00607 0.07527 -0.12582 -0.07797 2.02270 A9 1.81207 -0.00315 0.00519 0.00804 0.04405 1.85612 A10 1.84816 -0.00539 -0.02866 -0.00232 -0.04154 1.80662 A11 1.95297 0.00937 0.02339 0.05223 0.02846 1.98143 A12 1.98469 0.00357 -0.01996 0.05514 0.03510 2.01978 A13 2.24644 -0.00663 0.04654 -0.11143 -0.06497 2.18147 A14 2.05100 0.00310 -0.02687 0.05763 0.03068 2.08168 A15 2.14894 -0.00128 0.01337 -0.02243 -0.00916 2.13978 A16 2.10697 0.00043 -0.01167 0.01290 0.00113 2.10810 A17 2.02680 0.00088 -0.00190 0.01048 0.00847 2.03528 A18 1.95568 0.00251 -0.05553 0.08192 0.02636 1.98203 A19 2.25828 -0.00542 0.03848 -0.14129 -0.10284 2.15545 A20 2.06919 0.00291 0.01705 0.05926 0.07629 2.14547 A21 2.15355 -0.00126 0.00465 -0.03119 -0.02655 2.12700 A22 2.09874 0.00151 -0.00313 0.02652 0.02338 2.12212 A23 2.03083 -0.00025 -0.00159 0.00483 0.00322 2.03405 A24 3.49286 0.01773 0.21006 0.19642 0.44477 3.93763 A25 4.00609 0.02795 0.47924 0.10459 0.56239 4.56848 D1 1.67711 -0.00338 -0.05307 0.00237 -0.04676 1.63034 D2 -0.16546 -0.01345 -0.15143 -0.11937 -0.21482 -0.38028 D3 -2.71964 0.00574 0.00963 0.10162 0.11894 -2.60070 D4 -0.43902 0.00408 0.15153 -0.04160 0.06878 -0.37024 D5 -2.28159 -0.00599 0.05316 -0.16334 -0.09927 -2.38086 D6 1.44742 0.01320 0.21422 0.05764 0.23449 1.68191 D7 -1.10673 -0.00887 -0.12064 -0.10553 -0.20008 -1.30681 D8 2.02506 -0.00947 -0.12044 -0.11871 -0.21284 1.81223 D9 0.73377 0.00185 0.07120 0.05338 0.12664 0.86041 D10 -2.41762 0.00125 0.07140 0.04021 0.11388 -2.30374 D11 2.73109 0.01110 0.18193 0.13022 0.28368 3.01477 D12 -0.42030 0.01051 0.18214 0.11705 0.27092 -0.14938 D13 2.64881 -0.01495 -0.10507 -0.11663 -0.22312 2.42569 D14 -0.44151 -0.01610 -0.09692 -0.15173 -0.25005 -0.69157 D15 -1.91048 0.01223 0.09584 0.08209 0.17514 -1.73534 D16 1.28239 0.01107 0.10399 0.04699 0.14820 1.43059 D17 0.05248 0.00999 0.09757 0.11505 0.21680 0.26928 D18 -3.03784 0.00883 0.10572 0.07994 0.18987 -2.84798 D19 0.01226 0.00092 0.01182 -0.00010 0.01173 0.02399 D20 3.11942 0.00187 0.00346 0.03459 0.03806 -3.12571 D21 -3.07640 -0.00028 0.01998 -0.03604 -0.01607 -3.09247 D22 0.03076 0.00068 0.01162 -0.00135 0.01026 0.04102 D23 0.06070 -0.00090 0.01969 -0.02950 -0.00967 0.05103 D24 -3.09411 -0.00030 0.01099 -0.01450 -0.00337 -3.09748 D25 -3.09123 -0.00153 0.01956 -0.04339 -0.02397 -3.11520 D26 0.03714 -0.00094 0.01087 -0.02839 -0.01767 0.01948 Item Value Threshold Converged? Maximum Force 0.027947 0.000450 NO RMS Force 0.009671 0.000300 NO Maximum Displacement 1.221147 0.001800 NO RMS Displacement 0.310891 0.001200 NO Predicted change in Energy=-2.232455D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879159 1.001672 0.326098 2 1 0 -0.006533 0.429514 0.132073 3 1 0 1.627826 0.838688 -0.447111 4 6 0 1.084183 0.178830 1.585225 5 1 0 1.661275 0.743119 2.332325 6 1 0 1.695382 -0.662273 1.301876 7 6 0 -0.163760 -0.209213 2.325645 8 1 0 -0.184461 -1.213741 2.712243 9 6 0 -1.210650 0.570227 2.501673 10 1 0 -1.265357 1.567664 2.099916 11 1 0 -2.063636 0.227689 3.056117 12 6 0 1.000774 2.463771 0.411941 13 1 0 0.963459 2.953848 -0.541463 14 6 0 1.117082 3.115003 1.543957 15 1 0 1.177075 2.603025 2.492466 16 1 0 1.163860 4.187199 1.573705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072128 0.000000 3 H 1.088539 1.781574 0.000000 4 C 1.518060 1.834163 2.204846 0.000000 5 H 2.168756 2.778675 2.781279 1.099825 0.000000 6 H 2.094535 2.336012 2.305732 1.077639 1.743019 7 C 2.559709 2.290076 3.463531 1.502053 2.058576 8 H 3.425351 3.064183 4.180713 2.195195 2.716686 9 C 3.047388 2.661710 4.101749 2.501865 2.882104 10 H 2.840022 2.598543 3.922914 2.777428 3.049436 11 H 4.088043 3.580843 5.125701 3.474863 3.829426 12 C 1.469657 2.287180 1.942178 2.569923 2.661724 13 H 2.137933 2.786897 2.219050 3.498299 3.692278 14 C 2.450706 3.235394 3.067054 2.936647 2.558027 15 H 2.710394 3.420018 3.457914 2.590065 1.928560 16 H 3.432952 4.191457 3.938462 4.009177 3.561546 6 7 8 9 10 6 H 0.000000 7 C 2.170202 0.000000 8 H 2.413931 1.076551 0.000000 9 C 3.376921 1.317001 2.068802 0.000000 10 H 3.791499 2.102799 3.046226 1.076700 0.000000 11 H 4.242595 2.081826 2.393170 1.073464 1.829510 12 C 3.323645 3.487585 4.496695 3.583697 2.964391 13 H 4.124310 4.415414 5.410463 4.434983 3.723708 14 C 3.828949 3.647192 4.668718 3.579308 2.894713 15 H 3.514017 3.119992 4.058298 3.135854 2.681704 16 H 4.886081 4.653647 5.681935 4.425145 3.611087 11 12 13 14 15 11 H 0.000000 12 C 4.624104 0.000000 13 H 5.434871 1.072635 0.000000 14 C 4.554139 1.311141 2.097271 0.000000 15 H 4.057355 2.092619 3.061605 1.079532 0.000000 16 H 5.319022 2.084825 2.456674 1.073628 1.831366 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 0.571265 0.952237 0.499994 2 1 0 -0.190313 0.958465 1.254591 3 1 0 1.148654 1.874835 0.518767 4 6 0 -0.526411 0.917009 -0.548038 5 1 0 -0.165799 0.452726 -1.477562 6 1 0 -0.749485 1.943536 -0.788424 7 6 0 -1.741072 0.105414 -0.198647 8 1 0 -2.687614 0.539988 -0.470977 9 6 0 -1.720555 -1.054846 0.424143 10 1 0 -0.807898 -1.516747 0.760282 11 1 0 -2.631306 -1.585347 0.627679 12 6 0 1.698420 0.017893 0.371866 13 1 0 2.484028 0.193983 1.080638 14 6 0 1.734689 -0.956346 -0.504853 15 1 0 0.945320 -1.103449 -1.226411 16 1 0 2.556396 -1.646152 -0.545374 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8839345 2.4860964 2.0754106 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 225.1677458784 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= 7.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999538 -0.019151 0.022251 -0.007882 Ang= -3.48 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=4723803. 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) = -231.650379560 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0006 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 0.017341503 -0.029401474 -0.007640667 2 1 -0.024315948 0.032777810 -0.044248685 3 1 -0.000830164 -0.027347197 0.003113362 4 6 0.046913756 0.014282351 0.038818853 5 1 0.005931255 -0.008882007 -0.008893325 6 1 -0.003967194 -0.009611417 0.005760385 7 6 -0.009247668 -0.009135077 -0.006355567 8 1 0.001191851 0.001752639 0.003437957 9 6 -0.002228016 0.000540055 -0.000251394 10 1 0.000914466 -0.002349619 0.001573353 11 1 -0.000601381 0.000715220 -0.000215791 12 6 -0.034996145 0.010715036 0.011246737 13 1 0.000125428 0.007156506 0.001729298 14 6 0.003445281 0.012928868 0.006032901 15 1 -0.004057464 0.005979924 -0.004667016 16 1 0.004380440 -0.000121616 0.000559600 ------------------------------------------------------------------- Cartesian Forces: Max 0.046913756 RMS 0.015759648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052708506 RMS 0.014155175 Search for a local minimum. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.10D-03 DEPred=-2.23D-02 R= 9.40D-02 Trust test= 9.40D-02 RLast= 1.36D+00 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 0 0 Use linear search instead of GDIIS. Linear search step of 0.521 exceeds DXMaxT= 0.424 but not scaled. Quartic linear search produced a step of -0.47255. Iteration 1 RMS(Cart)= 0.13830024 RMS(Int)= 0.01726804 Iteration 2 RMS(Cart)= 0.02036599 RMS(Int)= 0.00240811 Iteration 3 RMS(Cart)= 0.00066609 RMS(Int)= 0.00233089 Iteration 4 RMS(Cart)= 0.00000239 RMS(Int)= 0.00233089 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00233089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02603 0.01060 0.03013 0.00000 0.03013 2.05616 R2 2.05704 0.00131 0.00137 0.00000 0.00137 2.05841 R3 2.86872 0.04023 0.09443 0.00000 0.09443 2.96315 R4 2.77725 0.03477 0.07351 0.00000 0.07351 2.85076 R5 2.07837 -0.00749 -0.00854 0.00000 -0.00854 2.06983 R6 2.03644 0.00374 0.00023 0.00000 0.00023 2.03668 R7 2.83847 0.00958 0.01055 0.00000 0.01055 2.84901 R8 2.03439 -0.00042 0.00158 0.00000 0.00158 2.03597 R9 2.48877 0.00102 0.00190 0.00000 0.00190 2.49067 R10 2.03467 -0.00281 -0.00499 0.00000 -0.00499 2.02968 R11 2.02855 0.00014 0.00001 0.00000 0.00001 2.02856 R12 2.02699 0.00173 0.00629 0.00000 0.00629 2.03328 R13 2.47770 0.01133 0.00345 0.00000 0.00345 2.48115 R14 2.04002 -0.00716 -0.00599 0.00000 -0.00599 2.03403 R15 2.02886 0.00008 -0.00002 0.00000 -0.00002 2.02885 A1 1.93877 -0.00347 -0.09176 0.00000 -0.09300 1.84576 A2 2.22667 -0.05271 -0.22365 0.00000 -0.22818 1.99849 A3 1.99886 -0.02212 -0.11841 0.00000 -0.11830 1.88057 A4 1.70473 0.02875 0.12171 0.00000 0.12157 1.82630 A5 2.07102 -0.01137 -0.02206 0.00000 -0.02484 2.04618 A6 1.93498 0.00023 -0.17769 0.00000 -0.18089 1.75409 A7 1.85623 0.00988 0.11038 0.00000 0.11424 1.97047 A8 2.02270 -0.00655 0.03684 0.00000 0.04294 2.06564 A9 1.85612 -0.00393 -0.02081 0.00000 -0.02631 1.82980 A10 1.80662 0.00932 0.01963 0.00000 0.02007 1.82669 A11 1.98143 -0.00918 -0.01345 0.00000 -0.00389 1.97754 A12 2.01978 -0.00027 -0.01659 0.00000 -0.01656 2.00322 A13 2.18147 0.00148 0.03070 0.00000 0.03072 2.21219 A14 2.08168 -0.00119 -0.01450 0.00000 -0.01448 2.06721 A15 2.13978 -0.00126 0.00433 0.00000 0.00435 2.14413 A16 2.10810 0.00158 -0.00053 0.00000 -0.00051 2.10759 A17 2.03528 -0.00031 -0.00400 0.00000 -0.00398 2.03129 A18 1.98203 -0.00430 -0.01246 0.00000 -0.01245 1.96959 A19 2.15545 0.02324 0.04859 0.00000 0.04860 2.20405 A20 2.14547 -0.01889 -0.03605 0.00000 -0.03604 2.10943 A21 2.12700 0.00317 0.01255 0.00000 0.01255 2.13954 A22 2.12212 -0.00067 -0.01105 0.00000 -0.01105 2.11107 A23 2.03405 -0.00250 -0.00152 0.00000 -0.00152 2.03253 A24 3.93763 -0.02559 -0.21017 0.00000 -0.21130 3.72633 A25 4.56848 -0.05235 -0.26576 0.00000 -0.26201 4.30648 D1 1.63034 0.00206 0.02210 0.00000 0.02360 1.65394 D2 -0.38028 0.00107 0.10151 0.00000 0.09401 -0.28627 D3 -2.60070 0.00992 -0.05621 0.00000 -0.05435 -2.65505 D4 -0.37024 -0.01071 -0.03250 0.00000 -0.02824 -0.39847 D5 -2.38086 -0.01171 0.04691 0.00000 0.04217 -2.33869 D6 1.68191 -0.00286 -0.11081 0.00000 -0.10619 1.57572 D7 -1.30681 0.01050 0.09455 0.00000 0.09434 -1.21247 D8 1.81223 0.01263 0.10057 0.00000 0.10031 1.91254 D9 0.86041 -0.00124 -0.05984 0.00000 -0.06039 0.80002 D10 -2.30374 0.00088 -0.05382 0.00000 -0.05442 -2.35815 D11 3.01477 -0.01352 -0.13405 0.00000 -0.13321 2.88155 D12 -0.14938 -0.01140 -0.12802 0.00000 -0.12724 -0.27662 D13 2.42569 0.00070 0.10543 0.00000 0.10593 2.53162 D14 -0.69157 -0.00060 0.11816 0.00000 0.11866 -0.57291 D15 -1.73534 0.00388 -0.08276 0.00000 -0.08222 -1.81757 D16 1.43059 0.00257 -0.07003 0.00000 -0.06950 1.36109 D17 0.26928 0.00044 -0.10245 0.00000 -0.10348 0.16580 D18 -2.84798 -0.00086 -0.08972 0.00000 -0.09076 -2.93873 D19 0.02399 -0.00005 -0.00554 0.00000 -0.00554 0.01845 D20 -3.12571 0.00053 -0.01799 0.00000 -0.01799 3.13949 D21 -3.09247 -0.00141 0.00759 0.00000 0.00760 -3.08487 D22 0.04102 -0.00083 -0.00485 0.00000 -0.00485 0.03617 D23 0.05103 -0.00465 0.00457 0.00000 0.00453 0.05556 D24 -3.09748 -0.00502 0.00159 0.00000 0.00155 -3.09593 D25 -3.11520 -0.00207 0.01133 0.00000 0.01136 -3.10383 D26 0.01948 -0.00244 0.00835 0.00000 0.00839 0.02786 Item Value Threshold Converged? Maximum Force 0.052709 0.000450 NO RMS Force 0.014155 0.000300 NO Maximum Displacement 0.607721 0.001800 NO RMS Displacement 0.147723 0.001200 NO Predicted change in Energy=-2.898913D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.889501 0.979677 0.263778 2 1 0 -0.050845 0.672805 -0.189519 3 1 0 1.665682 0.701033 -0.447833 4 6 0 1.070595 0.089204 1.541659 5 1 0 1.676425 0.755533 2.165093 6 1 0 1.696249 -0.771041 1.368140 7 6 0 -0.145011 -0.216607 2.379358 8 1 0 -0.150625 -1.197105 2.825853 9 6 0 -1.185706 0.568156 2.574897 10 1 0 -1.277316 1.537915 2.122369 11 1 0 -2.004419 0.250567 3.192298 12 6 0 1.045197 2.470558 0.433411 13 1 0 1.162195 2.987624 -0.502885 14 6 0 1.029134 3.129202 1.569112 15 1 0 0.947855 2.637651 2.523221 16 1 0 1.106768 4.199848 1.587734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088072 0.000000 3 H 1.089261 1.736084 0.000000 4 C 1.568029 2.143641 2.164842 0.000000 5 H 2.069900 2.921387 2.613517 1.095305 0.000000 6 H 2.221592 2.750150 2.337883 1.077763 1.722195 7 C 2.641398 2.720119 3.480471 1.507633 2.075715 8 H 3.519157 3.549504 4.197490 2.189777 2.754543 9 C 3.133225 2.990126 4.157519 2.527424 2.897385 10 H 2.908794 2.756350 3.995941 2.819339 3.055901 11 H 4.181220 3.928284 5.188749 3.493760 3.854705 12 C 1.508557 2.195738 2.071910 2.626729 2.517634 13 H 2.166561 2.632120 2.342013 3.548153 3.516358 14 C 2.518700 3.208275 3.220134 3.040404 2.531498 15 H 2.803099 3.495280 3.618415 2.733699 2.049741 16 H 3.488491 4.115669 4.086273 4.111062 3.538525 6 7 8 9 10 6 H 0.000000 7 C 2.172601 0.000000 8 H 2.391109 1.077388 0.000000 9 C 3.399320 1.318004 2.061678 0.000000 10 H 3.839560 2.103926 3.040502 1.074060 0.000000 11 H 4.250433 2.082432 2.380460 1.073470 1.825018 12 C 3.435921 3.524792 4.539330 3.630705 3.019349 13 H 4.232436 4.503688 5.505992 4.564998 3.865854 14 C 3.961985 3.637245 4.657055 3.532149 2.856221 15 H 3.676070 3.059713 4.000450 2.972804 2.514257 16 H 5.010534 4.658186 5.678123 4.406712 3.613250 11 12 13 14 15 11 H 0.000000 12 C 4.673326 0.000000 13 H 5.583306 1.075963 0.000000 14 C 4.485946 1.312969 2.081087 0.000000 15 H 3.855095 2.098738 3.053808 1.076361 0.000000 16 H 5.277398 2.080072 2.417282 1.073619 1.827799 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 0.620364 1.015014 0.493235 2 1 0 0.178829 0.993323 1.487457 3 1 0 1.099602 1.989075 0.403646 4 6 0 -0.577037 0.976553 -0.518429 5 1 0 -0.096524 0.497732 -1.378389 6 1 0 -0.860530 1.955090 -0.870098 7 6 0 -1.756020 0.092816 -0.199105 8 1 0 -2.710611 0.483686 -0.510138 9 6 0 -1.727741 -1.058823 0.441255 10 1 0 -0.822376 -1.488540 0.827601 11 1 0 -2.631305 -1.610529 0.618827 12 6 0 1.735067 0.020788 0.281816 13 1 0 2.623227 0.264326 0.838196 14 6 0 1.684877 -1.054564 -0.469838 15 1 0 0.823663 -1.306704 -1.064219 16 1 0 2.518971 -1.728164 -0.526490 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5672664 2.4796382 2.0023051 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 222.2214682828 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= 7.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.007127 0.011938 -0.003257 Ang= -1.64 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 0.012214 -0.010697 0.004573 Ang= 1.93 deg. Keep R1 ints in memory in canonical form, NReq=4723673. 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) = -231.675835782 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004360829 -0.028562847 -0.006644129 2 1 -0.000988460 0.012127696 -0.002850778 3 1 -0.001533642 -0.004774553 0.000656373 4 6 0.018621983 0.043185467 0.016448966 5 1 0.005463678 -0.012624056 0.003451490 6 1 -0.007003175 -0.005623630 -0.006381299 7 6 -0.008648330 -0.010643070 -0.010628585 8 1 0.001455243 0.001942096 0.003005853 9 6 -0.000184926 -0.000315575 -0.002122750 10 1 0.000943443 -0.000751785 0.000427067 11 1 0.000066932 0.000598447 0.000545776 12 6 -0.013050221 -0.005898090 0.000535931 13 1 -0.001790227 0.003490629 0.001737339 14 6 0.002485803 0.005367044 0.003290527 15 1 -0.002635342 0.002637787 -0.002619449 16 1 0.002436412 -0.000155560 0.001147670 ------------------------------------------------------------------- Cartesian Forces: Max 0.043185467 RMS 0.009667555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013863431 RMS 0.004817957 Search for a local minimum. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 ITU= 0 -1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00656 0.00737 0.01700 0.01749 Eigenvalues --- 0.01866 0.03198 0.03199 0.03201 0.03256 Eigenvalues --- 0.04295 0.06034 0.06394 0.07315 0.10983 Eigenvalues --- 0.13098 0.15368 0.15975 0.15996 0.16000 Eigenvalues --- 0.16020 0.16139 0.16402 0.21454 0.21895 Eigenvalues --- 0.22066 0.29813 0.31140 0.34456 0.35353 Eigenvalues --- 0.35415 0.35424 0.36220 0.36365 0.36375 Eigenvalues --- 0.36628 0.36805 0.36806 0.41027 0.62622 Eigenvalues --- 0.63206 0.72482 RFO step: Lambda=-1.63425284D-02 EMin= 2.89797654D-03 Quartic linear search produced a step of 0.00031. Iteration 1 RMS(Cart)= 0.07458081 RMS(Int)= 0.00545215 Iteration 2 RMS(Cart)= 0.00575802 RMS(Int)= 0.00301498 Iteration 3 RMS(Cart)= 0.00003140 RMS(Int)= 0.00301486 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00301486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05616 -0.00138 0.00001 -0.00902 -0.00901 2.04714 R2 2.05841 -0.00030 0.00000 -0.00156 -0.00156 2.05685 R3 2.96315 -0.00385 0.00003 -0.03177 -0.03174 2.93141 R4 2.85076 0.00454 0.00002 0.00191 0.00194 2.85270 R5 2.06983 -0.00269 0.00000 -0.00584 -0.00584 2.06399 R6 2.03668 0.00145 0.00000 0.00464 0.00464 2.04132 R7 2.84901 0.00212 0.00000 0.00729 0.00729 2.85631 R8 2.03597 -0.00053 0.00000 -0.00172 -0.00172 2.03424 R9 2.49067 -0.00110 0.00000 -0.00213 -0.00213 2.48854 R10 2.02968 -0.00094 0.00000 -0.00190 -0.00190 2.02778 R11 2.02856 0.00009 0.00000 0.00027 0.00027 2.02884 R12 2.03328 -0.00003 0.00000 -0.00225 -0.00225 2.03103 R13 2.48115 0.00548 0.00000 0.00527 0.00527 2.48642 R14 2.03403 -0.00333 0.00000 -0.00825 -0.00825 2.02577 R15 2.02885 0.00004 0.00000 0.00031 0.00031 2.02916 A1 1.84576 0.00165 -0.00003 0.01116 0.01200 1.85777 A2 1.99849 -0.01384 -0.00007 -0.10226 -0.10216 1.89633 A3 1.88057 -0.00334 -0.00004 -0.00568 -0.00589 1.87468 A4 1.82630 0.00744 0.00004 0.04629 0.04681 1.87310 A5 2.04618 -0.00231 -0.00001 -0.01407 -0.01437 2.03181 A6 1.75409 0.01386 -0.00006 0.15759 0.15851 1.91260 A7 1.97047 0.00014 0.00004 -0.06471 -0.07789 1.89258 A8 2.06564 -0.01204 0.00001 -0.06197 -0.07152 1.99412 A9 1.82980 -0.00249 -0.00001 0.01620 0.02064 1.85044 A10 1.82669 0.00415 0.00001 0.08189 0.08268 1.90937 A11 1.97754 0.00014 0.00000 -0.06513 -0.07839 1.89915 A12 2.00322 0.00182 -0.00001 0.00845 0.00820 2.01142 A13 2.21219 -0.00291 0.00001 -0.01203 -0.01227 2.19992 A14 2.06721 0.00113 0.00000 0.00487 0.00462 2.07183 A15 2.14413 -0.00126 0.00000 -0.00689 -0.00697 2.13716 A16 2.10759 0.00104 0.00000 0.00575 0.00566 2.11326 A17 2.03129 0.00024 0.00000 0.00155 0.00147 2.03276 A18 1.96959 0.00005 0.00000 0.00213 0.00210 1.97168 A19 2.20405 0.00764 0.00002 0.02918 0.02918 2.23322 A20 2.10943 -0.00768 -0.00001 -0.03112 -0.03116 2.07827 A21 2.13954 0.00074 0.00000 0.00222 0.00221 2.14175 A22 2.11107 0.00065 0.00000 0.00518 0.00516 2.11623 A23 2.03253 -0.00139 0.00000 -0.00731 -0.00733 2.02520 A24 3.72633 -0.00169 -0.00007 0.00547 0.00612 3.73245 A25 4.30648 -0.01166 -0.00008 -0.08195 -0.08150 4.22498 D1 1.65394 0.00075 0.00001 -0.05829 -0.05924 1.59470 D2 -0.28627 -0.00372 0.00003 -0.13608 -0.13146 -0.41773 D3 -2.65505 0.00983 -0.00002 0.11943 0.11609 -2.53896 D4 -0.39847 -0.00488 -0.00001 -0.10485 -0.10603 -0.50450 D5 -2.33869 -0.00936 0.00001 -0.18264 -0.17825 -2.51693 D6 1.57572 0.00419 -0.00003 0.07287 0.06931 1.64503 D7 -1.21247 0.00008 0.00003 -0.00253 -0.00176 -1.21423 D8 1.91254 0.00070 0.00003 0.01013 0.01100 1.92354 D9 0.80002 -0.00023 -0.00002 -0.01156 -0.01200 0.78802 D10 -2.35815 0.00038 -0.00002 0.00109 0.00077 -2.35739 D11 2.88155 -0.00035 -0.00004 0.00704 0.00652 2.88807 D12 -0.27662 0.00026 -0.00004 0.01969 0.01928 -0.25734 D13 2.53162 -0.00730 0.00003 -0.08768 -0.08406 2.44757 D14 -0.57291 -0.00859 0.00004 -0.12998 -0.12638 -0.69929 D15 -1.81757 0.00680 -0.00003 0.13238 0.13323 -1.68434 D16 1.36109 0.00551 -0.00002 0.09008 0.09090 1.45199 D17 0.16580 0.00634 -0.00003 0.16863 0.16417 0.32996 D18 -2.93873 0.00504 -0.00003 0.12633 0.12185 -2.81689 D19 0.01845 0.00028 0.00000 0.00951 0.00949 0.02794 D20 3.13949 0.00129 -0.00001 0.03468 0.03466 -3.10903 D21 -3.08487 -0.00106 0.00000 -0.03422 -0.03420 -3.11908 D22 0.03617 -0.00006 0.00000 -0.00905 -0.00903 0.02714 D23 0.05556 -0.00289 0.00000 -0.05885 -0.05877 -0.00321 D24 -3.09593 -0.00254 0.00000 -0.04685 -0.04677 3.14049 D25 -3.10383 -0.00215 0.00000 -0.04492 -0.04499 3.13436 D26 0.02786 -0.00180 0.00000 -0.03292 -0.03299 -0.00513 Item Value Threshold Converged? Maximum Force 0.013863 0.000450 NO RMS Force 0.004818 0.000300 NO Maximum Displacement 0.252419 0.001800 NO RMS Displacement 0.076238 0.001200 NO Predicted change in Energy=-9.702114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895547 0.957730 0.307664 2 1 0 -0.071173 0.721108 -0.120127 3 1 0 1.640183 0.645635 -0.422273 4 6 0 1.128356 0.122949 1.594237 5 1 0 1.809999 0.657738 2.259293 6 1 0 1.634423 -0.791509 1.321230 7 6 0 -0.136009 -0.225312 2.345706 8 1 0 -0.167004 -1.220033 2.756032 9 6 0 -1.168004 0.570119 2.536611 10 1 0 -1.209442 1.565345 2.137545 11 1 0 -2.016636 0.248956 3.110481 12 6 0 1.006588 2.456449 0.450313 13 1 0 1.084199 2.963068 -0.494384 14 6 0 1.013143 3.165575 1.558607 15 1 0 0.932508 2.721548 2.530979 16 1 0 1.098998 4.235656 1.534772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083302 0.000000 3 H 1.088437 1.739462 0.000000 4 C 1.551235 2.176169 2.145106 0.000000 5 H 2.176022 3.033886 2.686965 1.092215 0.000000 6 H 2.152461 2.697143 2.259473 1.080218 1.735254 7 C 2.572413 2.642016 3.402222 1.511492 2.138735 8 H 3.444731 3.471240 4.104664 2.198028 2.771519 9 C 3.062138 2.878211 4.080027 2.522162 2.992170 10 H 2.854582 2.665610 3.939404 2.800176 3.155249 11 H 4.103530 3.800603 5.100003 3.493687 3.941416 12 C 1.509582 2.120938 2.107581 2.601655 2.674554 13 H 2.168007 2.549772 2.384286 3.525700 3.663887 14 C 2.540328 3.157421 3.266063 3.045015 2.723085 15 H 2.838230 3.469510 3.678576 2.769216 2.259008 16 H 3.505993 4.057097 4.124459 4.113241 3.719133 6 7 8 9 10 6 H 0.000000 7 C 2.122394 0.000000 8 H 2.342526 1.076476 0.000000 9 C 3.344365 1.316879 2.062715 0.000000 10 H 3.782684 2.098104 3.037686 1.073054 0.000000 11 H 4.196929 2.084843 2.388452 1.073615 1.825115 12 C 3.420805 3.477050 4.495574 3.555240 2.924313 13 H 4.206667 4.440808 5.443257 4.470520 3.760514 14 C 4.012587 3.665813 4.696822 3.528496 2.799248 15 H 3.781236 3.140069 4.098248 3.006797 2.465674 16 H 5.060105 4.699264 5.732258 4.424832 3.580893 11 12 13 14 15 11 H 0.000000 12 C 4.592320 0.000000 13 H 5.475092 1.074773 0.000000 14 C 4.482694 1.315758 2.064177 0.000000 15 H 3.891913 2.098794 3.038776 1.071994 0.000000 16 H 5.299416 2.085706 2.395239 1.073784 1.820074 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 0.544508 1.015344 0.497604 2 1 0 0.134424 0.872475 1.490057 3 1 0 0.955706 2.022893 0.476271 4 6 0 -0.587380 0.953424 -0.561322 5 1 0 -0.176498 0.621798 -1.517426 6 1 0 -0.955798 1.955339 -0.726562 7 6 0 -1.748089 0.064264 -0.178231 8 1 0 -2.721898 0.444193 -0.435433 9 6 0 -1.663488 -1.104959 0.421711 10 1 0 -0.725844 -1.531042 0.722907 11 1 0 -2.542093 -1.685410 0.630948 12 6 0 1.694804 0.056354 0.307881 13 1 0 2.551063 0.304443 0.908222 14 6 0 1.747385 -0.999429 -0.475558 15 1 0 0.925996 -1.303795 -1.093499 16 1 0 2.628510 -1.610887 -0.527983 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5624801 2.5100084 2.0340703 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 222.8010393206 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 -0.009173 0.002617 -0.016872 Ang= -2.22 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=4723789. 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) = -231.683831750 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008393878 -0.002526774 0.000199126 2 1 -0.001307294 -0.002041748 0.000522158 3 1 -0.001192467 0.001862851 -0.000584701 4 6 -0.000159022 0.005558189 0.000750611 5 1 -0.002230828 -0.002312226 -0.003479512 6 1 -0.000306075 -0.002749495 -0.001016761 7 6 -0.002527553 -0.001834769 0.003225597 8 1 0.000785461 0.000798303 0.002059134 9 6 -0.000692295 -0.000277475 -0.000055755 10 1 0.000047522 -0.000286765 0.000268288 11 1 -0.000657236 -0.000242951 -0.001012385 12 6 -0.000828185 0.001334540 -0.000929658 13 1 -0.000469222 0.002761464 -0.000753819 14 6 0.000920905 0.000726631 0.000395673 15 1 0.000341046 -0.000541494 0.000672947 16 1 -0.000118637 -0.000228280 -0.000260943 ------------------------------------------------------------------- Cartesian Forces: Max 0.008393878 RMS 0.002005332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005200936 RMS 0.001602701 Search for a local minimum. Step number 9 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -8.00D-03 DEPred=-9.70D-03 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 5.08D-01 DXNew= 7.1352D-01 1.5234D+00 Trust test= 8.24D-01 RLast= 5.08D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00659 0.00728 0.01727 0.01744 Eigenvalues --- 0.01860 0.03182 0.03199 0.03220 0.03324 Eigenvalues --- 0.05584 0.06060 0.06257 0.07374 0.10485 Eigenvalues --- 0.12399 0.15738 0.15929 0.15995 0.16000 Eigenvalues --- 0.16005 0.16052 0.16786 0.21708 0.21861 Eigenvalues --- 0.22294 0.29739 0.31146 0.34482 0.35352 Eigenvalues --- 0.35399 0.35443 0.36313 0.36359 0.36374 Eigenvalues --- 0.36653 0.36805 0.36806 0.40912 0.62622 Eigenvalues --- 0.63131 0.72636 RFO step: Lambda=-2.16122075D-03 EMin= 2.99238848D-03 Quartic linear search produced a step of -0.03945. Iteration 1 RMS(Cart)= 0.07822923 RMS(Int)= 0.00249757 Iteration 2 RMS(Cart)= 0.00452969 RMS(Int)= 0.00019327 Iteration 3 RMS(Cart)= 0.00001089 RMS(Int)= 0.00019319 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04714 0.00141 0.00036 0.00310 0.00346 2.05060 R2 2.05685 -0.00096 0.00006 -0.00268 -0.00261 2.05423 R3 2.93141 0.00048 0.00125 0.00141 0.00266 2.93407 R4 2.85270 0.00393 -0.00008 0.01717 0.01709 2.86979 R5 2.06399 -0.00464 0.00023 -0.01330 -0.01307 2.05092 R6 2.04132 0.00244 -0.00018 0.00719 0.00700 2.04832 R7 2.85631 0.00520 -0.00029 0.01815 0.01787 2.87417 R8 2.03424 0.00002 0.00007 -0.00012 -0.00005 2.03420 R9 2.48854 0.00042 0.00008 -0.00041 -0.00032 2.48822 R10 2.02778 -0.00037 0.00008 -0.00155 -0.00148 2.02630 R11 2.02884 0.00005 -0.00001 0.00019 0.00018 2.02902 R12 2.03103 0.00193 0.00009 0.00489 0.00498 2.03601 R13 2.48642 0.00066 -0.00021 0.00226 0.00205 2.48847 R14 2.02577 0.00081 0.00033 -0.00052 -0.00019 2.02558 R15 2.02916 -0.00023 -0.00001 -0.00047 -0.00048 2.02868 A1 1.85777 -0.00059 -0.00047 0.00658 0.00634 1.86411 A2 1.89633 0.00213 0.00403 -0.01448 -0.01061 1.88572 A3 1.87468 0.00267 0.00023 0.03362 0.03351 1.90819 A4 1.87310 -0.00095 -0.00185 0.01380 0.01121 1.88431 A5 2.03181 -0.00051 0.00057 0.00871 0.00869 2.04050 A6 1.91260 -0.00260 -0.00625 -0.00937 -0.01573 1.89687 A7 1.89258 -0.00017 0.00307 -0.00047 0.00319 1.89576 A8 1.99412 0.00424 0.00282 0.01304 0.01626 2.01038 A9 1.85044 0.00078 -0.00081 0.00289 0.00189 1.85233 A10 1.90937 -0.00025 -0.00326 0.01334 0.01010 1.91947 A11 1.89915 -0.00223 0.00309 -0.02037 -0.01673 1.88243 A12 2.01142 -0.00027 -0.00032 -0.00194 -0.00226 2.00916 A13 2.19992 0.00093 0.00048 0.00641 0.00690 2.20683 A14 2.07183 -0.00066 -0.00018 -0.00449 -0.00466 2.06717 A15 2.13716 -0.00011 0.00027 -0.00140 -0.00118 2.13598 A16 2.11326 0.00029 -0.00022 0.00248 0.00220 2.11545 A17 2.03276 -0.00017 -0.00006 -0.00101 -0.00113 2.03163 A18 1.97168 0.00302 -0.00008 0.01103 0.01094 1.98262 A19 2.23322 -0.00190 -0.00115 0.00663 0.00547 2.23870 A20 2.07827 -0.00113 0.00123 -0.01763 -0.01642 2.06186 A21 2.14175 -0.00008 -0.00009 0.00180 0.00171 2.14346 A22 2.11623 -0.00022 -0.00020 -0.00164 -0.00185 2.11439 A23 2.02520 0.00031 0.00029 -0.00015 0.00013 2.02533 A24 3.73245 0.00208 -0.00024 0.04020 0.03985 3.77230 A25 4.22498 0.00214 0.00321 0.03278 0.03621 4.26119 D1 1.59470 -0.00034 0.00234 -0.10265 -0.10005 1.49465 D2 -0.41773 0.00022 0.00519 -0.10079 -0.09562 -0.51335 D3 -2.53896 0.00038 -0.00458 -0.08299 -0.08734 -2.62629 D4 -0.50450 -0.00081 0.00418 -0.15167 -0.14754 -0.65205 D5 -2.51693 -0.00025 0.00703 -0.14981 -0.14311 -2.66005 D6 1.64503 -0.00009 -0.00273 -0.13202 -0.13483 1.51020 D7 -1.21423 -0.00006 0.00007 0.04344 0.04359 -1.17064 D8 1.92354 0.00010 -0.00043 0.05284 0.05252 1.97607 D9 0.78802 -0.00018 0.00047 0.05101 0.05140 0.83942 D10 -2.35739 -0.00002 -0.00003 0.06040 0.06033 -2.29706 D11 2.88807 0.00223 -0.00026 0.11061 0.11029 2.99836 D12 -0.25734 0.00239 -0.00076 0.12000 0.11922 -0.13812 D13 2.44757 0.00159 0.00332 0.11366 0.11675 2.56432 D14 -0.69929 0.00171 0.00499 0.10932 0.11408 -0.58520 D15 -1.68434 0.00103 -0.00526 0.12099 0.11576 -1.56858 D16 1.45199 0.00116 -0.00359 0.11665 0.11309 1.56508 D17 0.32996 0.00059 -0.00648 0.12045 0.11417 0.44414 D18 -2.81689 0.00072 -0.00481 0.11611 0.11150 -2.70538 D19 0.02794 -0.00019 -0.00037 -0.00481 -0.00519 0.02275 D20 -3.10903 -0.00112 -0.00137 -0.02581 -0.02718 -3.13621 D21 -3.11908 -0.00006 0.00135 -0.00928 -0.00793 -3.12700 D22 0.02714 -0.00099 0.00036 -0.03028 -0.02992 -0.00278 D23 -0.00321 0.00026 0.00232 -0.00434 -0.00198 -0.00520 D24 3.14049 0.00001 0.00184 -0.00960 -0.00772 3.13277 D25 3.13436 0.00044 0.00177 0.00561 0.00736 -3.14147 D26 -0.00513 0.00019 0.00130 0.00035 0.00162 -0.00351 Item Value Threshold Converged? Maximum Force 0.005201 0.000450 NO RMS Force 0.001603 0.000300 NO Maximum Displacement 0.225786 0.001800 NO RMS Displacement 0.076098 0.001200 NO Predicted change in Energy=-1.316719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.939094 0.949371 0.298939 2 1 0 -0.021600 0.677458 -0.126079 3 1 0 1.694729 0.681246 -0.435096 4 6 0 1.138507 0.092588 1.578338 5 1 0 1.869910 0.581652 2.213747 6 1 0 1.574570 -0.858063 1.293728 7 6 0 -0.128480 -0.193743 2.369562 8 1 0 -0.150785 -1.148243 2.866731 9 6 0 -1.165936 0.606291 2.501276 10 1 0 -1.216247 1.564871 2.023406 11 1 0 -2.018874 0.319396 3.086973 12 6 0 0.967440 2.457993 0.470648 13 1 0 0.964718 2.998268 -0.461503 14 6 0 0.999231 3.150978 1.589948 15 1 0 1.004314 2.690826 2.558033 16 1 0 1.025087 4.224131 1.578037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085131 0.000000 3 H 1.087053 1.743930 0.000000 4 C 1.552644 2.143119 2.170211 0.000000 5 H 2.160584 3.010278 2.656497 1.085300 0.000000 6 H 2.158762 2.630862 2.317917 1.083924 1.733908 7 C 2.594976 2.645494 3.457716 1.520946 2.149203 8 H 3.490182 3.508102 4.201787 2.204970 2.739001 9 C 3.065801 2.866629 4.100159 2.534988 3.049530 10 H 2.828095 2.614378 3.911370 2.812574 3.244582 11 H 4.113341 3.800134 5.130961 3.506634 3.994238 12 C 1.518626 2.122401 2.122770 2.617514 2.715419 13 H 2.185613 2.543912 2.429446 3.554452 3.717038 14 C 2.552918 3.178859 3.268654 3.061581 2.783638 15 H 2.853142 3.508647 3.670682 2.780045 2.305734 16 H 3.516751 4.071665 4.129548 4.133099 3.792824 6 7 8 9 10 6 H 0.000000 7 C 2.121112 0.000000 8 H 2.352742 1.076450 0.000000 9 C 3.333598 1.316707 2.059727 0.000000 10 H 3.767187 2.096613 3.034368 1.072272 0.000000 11 H 4.185090 2.086044 2.385838 1.073710 1.823895 12 C 3.470200 3.440729 4.471753 3.479014 2.824396 13 H 4.280659 4.404423 5.432774 4.363404 3.603611 14 C 4.060932 3.614787 4.629904 3.463221 2.758979 15 H 3.810285 3.104751 4.020945 3.009733 2.546466 16 H 5.119713 4.634095 5.648522 4.329170 3.506222 11 12 13 14 15 11 H 0.000000 12 C 4.509637 0.000000 13 H 5.354424 1.077409 0.000000 14 C 4.400898 1.316842 2.057417 0.000000 15 H 3.878547 2.100654 3.035405 1.071892 0.000000 16 H 5.175861 2.085397 2.380360 1.073531 1.819848 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 0.553806 1.048018 0.487249 2 1 0 0.124412 0.910468 1.474270 3 1 0 0.997459 2.040316 0.473009 4 6 0 -0.611926 0.991468 -0.536750 5 1 0 -0.205157 0.750365 -1.513626 6 1 0 -1.042528 1.982178 -0.625997 7 6 0 -1.733505 0.025189 -0.187976 8 1 0 -2.716032 0.333124 -0.501921 9 6 0 -1.607573 -1.125748 0.439081 10 1 0 -0.661479 -1.487527 0.790918 11 1 0 -2.460403 -1.746840 0.638529 12 6 0 1.670336 0.033267 0.314432 13 1 0 2.514528 0.206595 0.961045 14 6 0 1.720211 -0.991896 -0.510568 15 1 0 0.923544 -1.233317 -1.185839 16 1 0 2.577558 -1.637156 -0.543189 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3950053 2.5690608 2.0580367 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 222.7409321025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.006097 -0.003974 -0.003878 Ang= -0.95 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=4723821. 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) = -231.685024114 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004379574 -0.000476796 0.003649898 2 1 0.000115886 -0.000097373 -0.003216636 3 1 0.000307564 0.000617570 0.001464608 4 6 0.000476429 0.003000678 -0.001438446 5 1 0.000275980 -0.001088091 0.001906783 6 1 -0.000427258 -0.000159472 -0.001557705 7 6 0.001124032 0.001434330 0.001021694 8 1 0.001674367 0.000417173 0.000909716 9 6 -0.001567196 -0.000487518 -0.002579711 10 1 0.000048782 -0.000047716 0.000530138 11 1 0.000143013 -0.000166077 0.000178661 12 6 0.001471218 -0.000098687 -0.001084753 13 1 -0.000575656 -0.000490432 -0.000353268 14 6 0.001716453 -0.001569817 0.000220184 15 1 -0.000125404 -0.000766798 0.000613517 16 1 -0.000278639 -0.000020972 -0.000264680 ------------------------------------------------------------------- Cartesian Forces: Max 0.004379574 RMS 0.001392464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003613995 RMS 0.001223638 Search for a local minimum. Step number 10 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.19D-03 DEPred=-1.32D-03 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 1.2000D+00 1.3792D+00 Trust test= 9.06D-01 RLast= 4.60D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00491 0.00660 0.01714 0.01742 Eigenvalues --- 0.02982 0.03199 0.03215 0.03319 0.03906 Eigenvalues --- 0.05605 0.06082 0.06191 0.07614 0.10603 Eigenvalues --- 0.12370 0.15772 0.15897 0.15994 0.16003 Eigenvalues --- 0.16041 0.16310 0.17427 0.20205 0.21878 Eigenvalues --- 0.22432 0.29899 0.31381 0.34338 0.35178 Eigenvalues --- 0.35390 0.35869 0.36348 0.36366 0.36537 Eigenvalues --- 0.36734 0.36806 0.36808 0.41251 0.62649 Eigenvalues --- 0.63137 0.74747 RFO step: Lambda=-2.88375831D-03 EMin= 2.25579708D-03 Quartic linear search produced a step of 0.08790. Iteration 1 RMS(Cart)= 0.17326915 RMS(Int)= 0.01432612 Iteration 2 RMS(Cart)= 0.02308531 RMS(Int)= 0.00021220 Iteration 3 RMS(Cart)= 0.00031842 RMS(Int)= 0.00008832 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05060 0.00118 0.00030 0.00568 0.00599 2.05659 R2 2.05423 -0.00093 -0.00023 -0.00563 -0.00586 2.04838 R3 2.93407 -0.00223 0.00023 -0.01665 -0.01642 2.91765 R4 2.86979 -0.00298 0.00150 -0.01213 -0.01063 2.85916 R5 2.05092 0.00081 -0.00115 -0.01459 -0.01574 2.03518 R6 2.04832 0.00038 0.00062 0.00986 0.01048 2.05880 R7 2.87417 -0.00137 0.00157 0.00693 0.00850 2.88267 R8 2.03420 0.00002 0.00000 0.00004 0.00004 2.03423 R9 2.48822 0.00047 -0.00003 0.00408 0.00405 2.49227 R10 2.02630 -0.00028 -0.00013 0.00172 0.00159 2.02789 R11 2.02902 0.00003 0.00002 0.00000 0.00001 2.02903 R12 2.03601 0.00006 0.00044 0.00672 0.00715 2.04316 R13 2.48847 -0.00073 0.00018 -0.00002 0.00016 2.48864 R14 2.02558 0.00088 -0.00002 0.01238 0.01236 2.03795 R15 2.02868 -0.00002 -0.00004 -0.00133 -0.00137 2.02731 A1 1.86411 -0.00117 0.00056 -0.01263 -0.01212 1.85199 A2 1.88572 0.00163 -0.00093 0.01453 0.01367 1.89939 A3 1.90819 0.00019 0.00295 0.02022 0.02296 1.93115 A4 1.88431 0.00042 0.00099 0.00758 0.00848 1.89279 A5 2.04050 -0.00352 0.00076 -0.06657 -0.06579 1.97470 A6 1.89687 0.00088 -0.00138 0.01406 0.01267 1.90954 A7 1.89576 -0.00086 0.00028 0.00467 0.00492 1.90069 A8 2.01038 0.00098 0.00143 0.00317 0.00461 2.01499 A9 1.85233 0.00024 0.00017 0.00297 0.00301 1.85535 A10 1.91947 -0.00123 0.00089 -0.02483 -0.02395 1.89552 A11 1.88243 -0.00008 -0.00147 0.00018 -0.00133 1.88110 A12 2.00916 -0.00180 -0.00020 0.00554 0.00534 2.01450 A13 2.20683 0.00135 0.00061 -0.02005 -0.01944 2.18738 A14 2.06717 0.00046 -0.00041 0.01451 0.01410 2.08127 A15 2.13598 0.00039 -0.00010 -0.00381 -0.00393 2.13205 A16 2.11545 -0.00044 0.00019 0.00284 0.00302 2.11848 A17 2.03163 0.00006 -0.00010 0.00094 0.00083 2.03246 A18 1.98262 0.00118 0.00096 0.05220 0.05313 2.03575 A19 2.23870 -0.00361 0.00048 -0.07589 -0.07545 2.16325 A20 2.06186 0.00243 -0.00144 0.02363 0.02215 2.08401 A21 2.14346 -0.00040 0.00015 -0.01403 -0.01389 2.12957 A22 2.11439 -0.00007 -0.00016 0.00541 0.00524 2.11962 A23 2.02533 0.00047 0.00001 0.00865 0.00865 2.03398 A24 3.77230 -0.00098 0.00350 0.00759 0.01084 3.78314 A25 4.26119 -0.00252 0.00318 -0.05067 -0.04770 4.21349 D1 1.49465 -0.00045 -0.00879 -0.00669 -0.01552 1.47913 D2 -0.51335 -0.00075 -0.00840 -0.02013 -0.02862 -0.54197 D3 -2.62629 -0.00066 -0.00768 -0.02603 -0.03379 -2.66008 D4 -0.65205 0.00146 -0.01297 0.01603 0.00317 -0.64888 D5 -2.66005 0.00116 -0.01258 0.00259 -0.00994 -2.66998 D6 1.51020 0.00125 -0.01185 -0.00331 -0.01510 1.49509 D7 -1.17064 0.00134 0.00383 0.11866 0.12227 -1.04837 D8 1.97607 0.00156 0.00462 0.13338 0.13787 2.11394 D9 0.83942 0.00102 0.00452 0.11520 0.11955 0.95897 D10 -2.29706 0.00124 0.00530 0.12992 0.13515 -2.16191 D11 2.99836 -0.00094 0.00969 0.10003 0.10997 3.10834 D12 -0.13812 -0.00072 0.01048 0.11475 0.12557 -0.01254 D13 2.56432 0.00053 0.01026 0.20434 0.21460 2.77892 D14 -0.58520 0.00083 0.01003 0.20436 0.21438 -0.37082 D15 -1.56858 0.00144 0.01017 0.20556 0.21570 -1.35288 D16 1.56508 0.00174 0.00994 0.20558 0.21549 1.78057 D17 0.44414 0.00104 0.01004 0.19607 0.20614 0.65027 D18 -2.70538 0.00134 0.00980 0.19609 0.20592 -2.49946 D19 0.02275 -0.00051 -0.00046 -0.02868 -0.02914 -0.00638 D20 -3.13621 -0.00003 -0.00239 -0.03133 -0.03371 3.11326 D21 -3.12700 -0.00021 -0.00070 -0.02870 -0.02940 3.12678 D22 -0.00278 0.00027 -0.00263 -0.03135 -0.03398 -0.03676 D23 -0.00520 -0.00022 -0.00017 -0.01575 -0.01586 -0.02106 D24 3.13277 0.00012 -0.00068 -0.00618 -0.00680 3.12597 D25 -3.14147 0.00002 0.00065 -0.00050 0.00008 -3.14140 D26 -0.00351 0.00035 0.00014 0.00906 0.00914 0.00563 Item Value Threshold Converged? Maximum Force 0.003614 0.000450 NO RMS Force 0.001224 0.000300 NO Maximum Displacement 0.600177 0.001800 NO RMS Displacement 0.177196 0.001200 NO Predicted change in Energy=-1.967457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898204 0.952332 0.278552 2 1 0 -0.062705 0.665195 -0.144061 3 1 0 1.642762 0.698205 -0.467109 4 6 0 1.141858 0.162299 1.582501 5 1 0 1.866630 0.682366 2.185914 6 1 0 1.585738 -0.801052 1.333770 7 6 0 -0.098320 -0.101357 2.430689 8 1 0 -0.016372 -0.917372 3.127961 9 6 0 -1.221807 0.587034 2.373540 10 1 0 -1.349585 1.417322 1.705807 11 1 0 -2.066925 0.329555 2.983744 12 6 0 0.914573 2.451787 0.479896 13 1 0 0.781215 3.061003 -0.403310 14 6 0 1.101574 3.035228 1.645628 15 1 0 1.239224 2.468774 2.552934 16 1 0 1.119614 4.103701 1.740230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088299 0.000000 3 H 1.083955 1.736107 0.000000 4 C 1.543956 2.164461 2.176924 0.000000 5 H 2.156099 3.025130 2.662499 1.076973 0.000000 6 H 2.158829 2.655414 2.343969 1.089469 1.733660 7 C 2.595191 2.686673 3.473889 1.525445 2.129593 8 H 3.528651 3.634940 4.276371 2.212608 2.644298 9 C 3.002810 2.772714 4.035766 2.528450 3.095599 10 H 2.702929 2.375661 3.767337 2.792414 3.333871 11 H 4.061761 3.729976 5.079968 3.505389 4.029126 12 C 1.513002 2.129861 2.121822 2.551303 2.635860 13 H 2.219261 2.553294 2.515780 3.532137 3.679691 14 C 2.499743 3.189920 3.196595 2.873904 2.532425 15 H 2.754761 3.495955 3.523978 2.504206 1.928625 16 H 3.480899 4.095334 4.091874 3.944619 3.530184 6 7 8 9 10 6 H 0.000000 7 C 2.128111 0.000000 8 H 2.408196 1.076468 0.000000 9 C 3.300032 1.318852 2.070136 0.000000 10 H 3.698069 2.097023 3.041509 1.073114 0.000000 11 H 4.164449 2.089727 2.404245 1.073717 1.825086 12 C 3.429362 3.368990 4.385219 3.409885 2.774777 13 H 4.310473 4.336549 5.378986 4.224159 3.419118 14 C 3.879267 3.448802 4.366940 3.452769 2.937587 15 H 3.506878 2.899921 3.656934 3.103193 2.919779 16 H 4.943590 4.431999 5.331739 4.272036 3.648940 11 12 13 14 15 11 H 0.000000 12 C 4.434237 0.000000 13 H 5.200466 1.081195 0.000000 14 C 4.376141 1.316929 2.073992 0.000000 15 H 3.961373 2.098374 3.049572 1.078435 0.000000 16 H 5.093578 2.087894 2.407592 1.072805 1.829694 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 0.579672 1.005464 0.550113 2 1 0 0.114302 0.883901 1.526354 3 1 0 1.076237 1.968753 0.571449 4 6 0 -0.509130 0.978358 -0.544225 5 1 0 -0.060200 0.723788 -1.489491 6 1 0 -0.918061 1.981494 -0.660136 7 6 0 -1.673801 0.027446 -0.286759 8 1 0 -2.576159 0.243562 -0.832496 9 6 0 -1.645168 -1.011057 0.525683 10 1 0 -0.766839 -1.277070 1.081876 11 1 0 -2.512618 -1.624935 0.679151 12 6 0 1.628723 -0.070142 0.371953 13 1 0 2.436904 -0.082780 1.090052 14 6 0 1.617070 -0.954264 -0.604005 15 1 0 0.832076 -0.979734 -1.343030 16 1 0 2.390157 -1.691810 -0.700292 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4338384 2.6144585 2.2082429 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 224.8425274468 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= 7.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 -0.006340 0.004573 0.019822 Ang= -2.44 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=4723865. 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) = -231.684120889 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 -0.006406735 0.002533104 0.001055060 2 1 0.001743090 -0.000898695 0.000640707 3 1 0.003122276 -0.001268974 0.001198786 4 6 -0.003616107 -0.013383054 -0.003299426 5 1 0.005893891 -0.001240116 0.001650540 6 1 -0.001845545 0.002039415 -0.000034751 7 6 -0.001008978 0.006041376 -0.003924425 8 1 0.001039738 0.000236589 -0.000470037 9 6 0.000349500 -0.004356306 -0.001462522 10 1 -0.000219596 -0.000703841 0.001156585 11 1 0.000651326 0.000925653 0.001281451 12 6 0.002119293 0.003215488 0.002058808 13 1 -0.000175915 -0.003512601 0.002305020 14 6 0.000477235 0.003144370 0.001319225 15 1 -0.002083284 0.006755083 -0.003878291 16 1 -0.000040187 0.000472507 0.000403270 ------------------------------------------------------------------- Cartesian Forces: Max 0.013383054 RMS 0.003258287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023449130 RMS 0.005484186 Search for a local minimum. Step number 11 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 DE= 9.03D-04 DEPred=-1.97D-03 R=-4.59D-01 Trust test=-4.59D-01 RLast= 6.25D-01 DXMaxT set to 6.00D-01 ITU= -1 1 1 0 -1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00173 0.00648 0.01281 0.01717 0.01815 Eigenvalues --- 0.02970 0.03200 0.03217 0.03316 0.04309 Eigenvalues --- 0.05959 0.06172 0.07261 0.07495 0.10850 Eigenvalues --- 0.13311 0.15771 0.15874 0.16002 0.16003 Eigenvalues --- 0.16098 0.16218 0.17254 0.21837 0.22015 Eigenvalues --- 0.24662 0.30159 0.32596 0.34493 0.35312 Eigenvalues --- 0.35400 0.35792 0.36363 0.36402 0.36545 Eigenvalues --- 0.36802 0.36806 0.36866 0.41867 0.62913 Eigenvalues --- 0.63136 0.90927 RFO step: Lambda=-2.93245450D-03 EMin= 1.73464248D-03 Quartic linear search produced a step of -0.58559. Iteration 1 RMS(Cart)= 0.11418826 RMS(Int)= 0.00519714 Iteration 2 RMS(Cart)= 0.00774043 RMS(Int)= 0.00063505 Iteration 3 RMS(Cart)= 0.00003920 RMS(Int)= 0.00063458 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00063458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 -0.00155 -0.00351 0.00612 0.00261 2.05920 R2 2.04838 0.00162 0.00343 -0.00342 0.00001 2.04839 R3 2.91765 0.00123 0.00961 -0.00498 0.00464 2.92229 R4 2.85916 0.01028 0.00622 0.01126 0.01748 2.87664 R5 2.03518 0.00429 0.00922 -0.00297 0.00624 2.04143 R6 2.05880 -0.00255 -0.00614 0.00359 -0.00255 2.05625 R7 2.88267 -0.00293 -0.00498 0.00414 -0.00084 2.88183 R8 2.03423 -0.00040 -0.00002 -0.00006 -0.00008 2.03415 R9 2.49227 -0.00287 -0.00237 -0.00089 -0.00326 2.48901 R10 2.02789 -0.00124 -0.00093 -0.00221 -0.00314 2.02475 R11 2.02903 -0.00001 -0.00001 0.00017 0.00016 2.02919 R12 2.04316 -0.00384 -0.00419 0.00167 -0.00252 2.04065 R13 2.48864 0.00245 -0.00010 0.00140 0.00130 2.48993 R14 2.03795 -0.00708 -0.00724 -0.00150 -0.00874 2.02921 R15 2.02731 0.00051 0.00080 -0.00013 0.00067 2.02798 A1 1.85199 0.00351 0.00710 -0.02887 -0.02096 1.83103 A2 1.89939 -0.00611 -0.00800 0.05837 0.04853 1.94792 A3 1.93115 -0.00770 -0.01345 0.00233 -0.01052 1.92064 A4 1.89279 -0.00837 -0.00496 -0.07629 -0.08034 1.81245 A5 1.97470 0.02345 0.03853 0.00787 0.04480 2.01950 A6 1.90954 0.00047 -0.00742 0.03208 0.02430 1.93384 A7 1.90069 -0.00113 -0.00288 -0.03139 -0.03404 1.86665 A8 2.01499 0.00134 -0.00270 0.02599 0.02297 2.03796 A9 1.85535 -0.00104 -0.00177 -0.00871 -0.01024 1.84511 A10 1.89552 0.00070 0.01402 -0.01450 -0.00114 1.89438 A11 1.88110 -0.00055 0.00078 -0.00677 -0.00582 1.87528 A12 2.01450 -0.00425 -0.00313 -0.01926 -0.02240 1.99210 A13 2.18738 0.00629 0.01139 0.01917 0.03055 2.21793 A14 2.08127 -0.00204 -0.00826 0.00015 -0.00812 2.07315 A15 2.13205 0.00079 0.00230 0.00353 0.00576 2.13781 A16 2.11848 -0.00053 -0.00177 -0.00301 -0.00484 2.11363 A17 2.03246 -0.00023 -0.00049 -0.00017 -0.00072 2.03174 A18 2.03575 -0.01303 -0.03111 -0.00492 -0.03602 1.99972 A19 2.16325 0.02271 0.04418 0.01114 0.05532 2.21857 A20 2.08401 -0.00966 -0.01297 -0.00619 -0.01915 2.06485 A21 2.12957 0.00459 0.00814 0.00628 0.01436 2.14393 A22 2.11962 -0.00195 -0.00307 -0.00610 -0.00922 2.11041 A23 2.03398 -0.00265 -0.00507 -0.00029 -0.00540 2.02858 A24 3.78314 -0.00419 -0.00635 -0.02654 -0.03148 3.75166 A25 4.21349 0.00924 0.02793 -0.02569 0.00502 4.21851 D1 1.47913 -0.00233 0.00909 -0.22511 -0.21644 1.26269 D2 -0.54197 -0.00073 0.01676 -0.21488 -0.19817 -0.74014 D3 -2.66008 -0.00006 0.01979 -0.19996 -0.17998 -2.84006 D4 -0.64888 -0.00244 -0.00185 -0.13332 -0.13541 -0.78429 D5 -2.66998 -0.00083 0.00582 -0.12309 -0.11714 -2.78712 D6 1.49509 -0.00017 0.00885 -0.10817 -0.09894 1.39615 D7 -1.04837 0.00208 -0.07160 0.11476 0.04462 -1.00375 D8 2.11394 0.00131 -0.08073 0.11292 0.03363 2.14756 D9 0.95897 -0.00145 -0.07001 0.07086 0.00074 0.95971 D10 -2.16191 -0.00222 -0.07914 0.06903 -0.01025 -2.17216 D11 3.10834 -0.00152 -0.06440 0.02361 -0.04211 3.06622 D12 -0.01254 -0.00229 -0.07353 0.02177 -0.05311 -0.06565 D13 2.77892 -0.00050 -0.12567 0.16544 0.03974 2.81866 D14 -0.37082 -0.00047 -0.12554 0.17333 0.04775 -0.32307 D15 -1.35288 0.00162 -0.12631 0.21485 0.08857 -1.26431 D16 1.78057 0.00166 -0.12619 0.22275 0.09657 1.87714 D17 0.65027 0.00048 -0.12071 0.19376 0.07307 0.72334 D18 -2.49946 0.00052 -0.12059 0.20166 0.08107 -2.41839 D19 -0.00638 -0.00028 0.01706 -0.02874 -0.01169 -0.01808 D20 3.11326 0.00146 0.01974 -0.00863 0.01109 3.12435 D21 3.12678 -0.00025 0.01722 -0.02064 -0.00341 3.12337 D22 -0.03676 0.00149 0.01990 -0.00054 0.01938 -0.01739 D23 -0.02106 -0.00091 0.00929 -0.01335 -0.00407 -0.02513 D24 3.12597 0.00047 0.00398 0.01238 0.01635 -3.14086 D25 -3.14140 -0.00168 -0.00004 -0.01526 -0.01529 3.12650 D26 0.00563 -0.00030 -0.00535 0.01048 0.00514 0.01077 Item Value Threshold Converged? Maximum Force 0.023449 0.000450 NO RMS Force 0.005484 0.000300 NO Maximum Displacement 0.372975 0.001800 NO RMS Displacement 0.116440 0.001200 NO Predicted change in Energy=-2.543747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929543 0.950219 0.278223 2 1 0 0.037826 0.625580 -0.257365 3 1 0 1.747220 0.780535 -0.412852 4 6 0 1.124161 0.092817 1.550375 5 1 0 1.926424 0.484996 2.158295 6 1 0 1.456144 -0.890241 1.222665 7 6 0 -0.100695 -0.109969 2.435943 8 1 0 -0.019792 -0.940694 3.115680 9 6 0 -1.203225 0.610584 2.443485 10 1 0 -1.340330 1.459456 1.804247 11 1 0 -2.017835 0.371195 3.100871 12 6 0 0.938503 2.457629 0.490099 13 1 0 0.874781 3.039122 -0.417596 14 6 0 1.024375 3.098663 1.638059 15 1 0 1.077544 2.593857 2.584323 16 1 0 1.021035 4.171273 1.672234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089681 0.000000 3 H 1.083962 1.723431 0.000000 4 C 1.546410 2.175290 2.171501 0.000000 5 H 2.178273 3.069525 2.594273 1.080276 0.000000 6 H 2.134612 2.549476 2.356084 1.088122 1.728538 7 C 2.615558 2.795377 3.510473 1.525001 2.130794 8 H 3.539484 3.719404 4.305287 2.197033 2.595560 9 C 3.058171 2.972377 4.110069 2.546066 3.145124 10 H 2.782156 2.616277 3.861272 2.829465 3.427332 11 H 4.121850 3.945656 5.166183 3.514779 4.056917 12 C 1.522254 2.174011 2.069296 2.598266 2.765890 13 H 2.202426 2.559561 2.421237 3.551875 3.776868 14 C 2.544398 3.268341 3.178436 3.008780 2.813466 15 H 2.835762 3.609754 3.566463 2.706736 2.312875 16 H 3.510958 4.154756 4.046237 4.081579 3.826829 6 7 8 9 10 6 H 0.000000 7 C 2.122409 0.000000 8 H 2.400924 1.076425 0.000000 9 C 3.288635 1.317127 2.063691 0.000000 10 H 3.698591 2.097338 3.037169 1.071451 0.000000 11 H 4.145770 2.085443 2.390282 1.073803 1.823337 12 C 3.465954 3.385085 4.400068 3.437192 2.813612 13 H 4.297480 4.360162 5.396595 4.289719 3.512641 14 C 4.033650 3.492524 4.426065 3.435324 2.882092 15 H 3.759839 2.953123 3.738921 3.025742 2.782355 16 H 5.100035 4.491165 5.412860 4.268567 3.598253 11 12 13 14 15 11 H 0.000000 12 C 4.461981 0.000000 13 H 5.278700 1.079864 0.000000 14 C 4.339809 1.317616 2.061951 0.000000 15 H 3.845572 2.103251 3.041528 1.073812 0.000000 16 H 5.071127 2.083467 2.381291 1.073159 1.823003 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 0.589664 1.047237 0.500139 2 1 0 0.199820 1.059241 1.517628 3 1 0 1.143210 1.974084 0.402597 4 6 0 -0.577855 1.017973 -0.513481 5 1 0 -0.209517 0.874869 -1.518889 6 1 0 -1.031344 2.007044 -0.503692 7 6 0 -1.686986 0.003887 -0.254468 8 1 0 -2.606407 0.215076 -0.772884 9 6 0 -1.623421 -1.063319 0.514853 10 1 0 -0.733798 -1.338603 1.044756 11 1 0 -2.473210 -1.707499 0.641122 12 6 0 1.649089 -0.030658 0.318433 13 1 0 2.491983 0.050577 0.988534 14 6 0 1.639871 -1.014883 -0.557540 15 1 0 0.833006 -1.171935 -1.248462 16 1 0 2.444087 -1.724281 -0.598329 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2778089 2.6180668 2.1192202 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 223.1721795714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.002029 -0.002631 0.013067 Ang= 1.55 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.008369 -0.007439 -0.006923 Ang= 1.51 deg. Keep R1 ints in memory in canonical form, NReq=4723793. 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) = -231.685903703 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0020 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 0.003452581 0.008712725 0.002021774 2 1 -0.000811850 0.004242853 0.004791046 3 1 0.004203569 -0.007697365 0.001095604 4 6 -0.005030942 -0.006923555 -0.004753040 5 1 0.003793550 0.003488840 0.000212552 6 1 -0.001101992 -0.000055337 0.001378729 7 6 0.001274090 0.002471319 -0.003737596 8 1 0.000717394 -0.000060000 0.000231979 9 6 0.000234404 -0.001794966 -0.001461986 10 1 -0.000013460 -0.000219875 -0.000583858 11 1 0.000363638 0.000341282 0.000565027 12 6 -0.008013605 0.000344820 0.000970165 13 1 -0.000031440 -0.002230743 0.000910937 14 6 -0.000133136 -0.001358232 -0.000519274 15 1 -0.000452908 0.000346025 -0.001295518 16 1 0.001550105 0.000392209 0.000173460 ------------------------------------------------------------------- Cartesian Forces: Max 0.008712725 RMS 0.003040249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007055706 RMS 0.002390769 Search for a local minimum. Step number 12 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 12 DE= -8.80D-04 DEPred=-2.54D-03 R= 3.46D-01 Trust test= 3.46D-01 RLast= 8.95D-01 DXMaxT set to 6.00D-01 ITU= 0 -1 1 1 0 -1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.00652 0.01508 0.01725 0.02539 Eigenvalues --- 0.03179 0.03200 0.03225 0.04000 0.04790 Eigenvalues --- 0.05890 0.06392 0.06900 0.08924 0.10860 Eigenvalues --- 0.14909 0.15746 0.15831 0.15974 0.16002 Eigenvalues --- 0.16037 0.16233 0.17706 0.21505 0.22157 Eigenvalues --- 0.23898 0.30144 0.31054 0.34486 0.35255 Eigenvalues --- 0.35509 0.36000 0.36315 0.36369 0.36478 Eigenvalues --- 0.36750 0.36807 0.36809 0.41488 0.62809 Eigenvalues --- 0.63129 0.83713 RFO step: Lambda=-1.75440650D-03 EMin= 1.66506765D-03 Quartic linear search produced a step of -0.31337. Iteration 1 RMS(Cart)= 0.04756661 RMS(Int)= 0.00125390 Iteration 2 RMS(Cart)= 0.00199232 RMS(Int)= 0.00012185 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00012185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 -0.00295 -0.00269 -0.00142 -0.00411 2.05509 R2 2.04839 0.00368 0.00183 0.00122 0.00305 2.05144 R3 2.92229 -0.00515 0.00369 -0.02297 -0.01927 2.90302 R4 2.87664 -0.00249 -0.00215 -0.00477 -0.00692 2.86972 R5 2.04143 0.00420 0.00298 0.00411 0.00709 2.04851 R6 2.05625 -0.00070 -0.00249 0.00190 -0.00059 2.05567 R7 2.88183 -0.00506 -0.00240 -0.00905 -0.01145 2.87038 R8 2.03415 0.00025 0.00001 0.00000 0.00001 2.03416 R9 2.48901 -0.00141 -0.00025 -0.00126 -0.00150 2.48750 R10 2.02475 0.00018 0.00049 -0.00041 0.00007 2.02482 R11 2.02919 -0.00001 -0.00006 0.00004 -0.00001 2.02918 R12 2.04065 -0.00197 -0.00145 -0.00275 -0.00420 2.03645 R13 2.48993 -0.00167 -0.00046 -0.00110 -0.00156 2.48838 R14 2.02921 -0.00133 -0.00114 -0.00138 -0.00251 2.02670 R15 2.02798 0.00039 0.00022 0.00035 0.00057 2.02855 A1 1.83103 0.00464 0.01037 0.00861 0.01874 1.84976 A2 1.94792 -0.00706 -0.01949 -0.00995 -0.02943 1.91849 A3 1.92064 -0.00573 -0.00390 -0.03387 -0.03774 1.88290 A4 1.81245 0.00455 0.02252 0.03071 0.05356 1.86602 A5 2.01950 0.00366 0.00658 0.01233 0.01919 2.03869 A6 1.93384 -0.00263 -0.01159 -0.00736 -0.01901 1.91483 A7 1.86665 0.00357 0.00913 0.01494 0.02405 1.89070 A8 2.03796 -0.00356 -0.00864 -0.00245 -0.01113 2.02683 A9 1.84511 0.00005 0.00226 0.00284 0.00518 1.85029 A10 1.89438 0.00402 0.00786 -0.00281 0.00507 1.89945 A11 1.87528 -0.00114 0.00224 -0.00416 -0.00191 1.87337 A12 1.99210 -0.00045 0.00535 -0.01262 -0.00728 1.98483 A13 2.21793 -0.00029 -0.00348 0.00456 0.00107 2.21900 A14 2.07315 0.00074 -0.00187 0.00806 0.00618 2.07933 A15 2.13781 -0.00024 -0.00058 0.00023 -0.00042 2.13739 A16 2.11363 -0.00001 0.00057 -0.00121 -0.00071 2.11292 A17 2.03174 0.00025 -0.00003 0.00097 0.00086 2.03260 A18 1.99972 -0.00167 -0.00536 -0.00188 -0.00724 1.99248 A19 2.21857 0.00049 0.00631 -0.00512 0.00118 2.21975 A20 2.06485 0.00117 -0.00094 0.00693 0.00599 2.07084 A21 2.14393 -0.00062 -0.00015 -0.00029 -0.00041 2.14352 A22 2.11041 0.00060 0.00125 -0.00041 0.00086 2.11127 A23 2.02858 0.00003 -0.00102 0.00034 -0.00065 2.02793 A24 3.75166 -0.00109 0.00647 -0.02526 -0.01900 3.73266 A25 4.21851 0.00002 0.01338 0.02052 0.03368 4.25219 D1 1.26269 0.00281 0.07269 -0.05238 0.02011 1.28280 D2 -0.74014 0.00209 0.07107 -0.06034 0.01053 -0.72961 D3 -2.84006 0.00316 0.06699 -0.06476 0.00199 -2.83807 D4 -0.78429 -0.00129 0.04144 -0.07542 -0.03376 -0.81805 D5 -2.78712 -0.00201 0.03982 -0.08338 -0.04333 -2.83045 D6 1.39615 -0.00094 0.03574 -0.08780 -0.05188 1.34427 D7 -1.00375 -0.00276 -0.05230 0.02174 -0.03078 -1.03453 D8 2.14756 -0.00192 -0.05374 0.02988 -0.02411 2.12345 D9 0.95971 0.00199 -0.03770 0.04373 0.00597 0.96569 D10 -2.17216 0.00283 -0.03914 0.05187 0.01264 -2.15951 D11 3.06622 0.00015 -0.02127 0.03018 0.00924 3.07546 D12 -0.06565 0.00099 -0.02271 0.03832 0.01591 -0.04974 D13 2.81866 0.00220 -0.07970 0.18549 0.10576 2.92442 D14 -0.32307 0.00252 -0.08214 0.19539 0.11321 -0.20987 D15 -1.26431 -0.00069 -0.09535 0.17108 0.07580 -1.18851 D16 1.87714 -0.00036 -0.09779 0.18097 0.08324 1.96039 D17 0.72334 0.00077 -0.08750 0.17089 0.08337 0.80671 D18 -2.41839 0.00109 -0.08994 0.18079 0.09081 -2.32758 D19 -0.01808 0.00030 0.01279 -0.02622 -0.01343 -0.03150 D20 3.12435 0.00048 0.00709 0.00453 0.01161 3.13596 D21 3.12337 0.00064 0.01028 -0.01591 -0.00563 3.11775 D22 -0.01739 0.00081 0.00458 0.01483 0.01941 0.00203 D23 -0.02513 -0.00076 0.00625 -0.02706 -0.02083 -0.04596 D24 -3.14086 -0.00177 -0.00299 -0.00952 -0.01253 3.12979 D25 3.12650 0.00012 0.00477 -0.01861 -0.01383 3.11267 D26 0.01077 -0.00089 -0.00447 -0.00107 -0.00553 0.00524 Item Value Threshold Converged? Maximum Force 0.007056 0.000450 NO RMS Force 0.002391 0.000300 NO Maximum Displacement 0.187085 0.001800 NO RMS Displacement 0.047333 0.001200 NO Predicted change in Energy=-1.307986D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931685 0.958826 0.291032 2 1 0 0.016421 0.655217 -0.211738 3 1 0 1.739037 0.743202 -0.401906 4 6 0 1.128699 0.077541 1.533796 5 1 0 1.955796 0.456388 2.123288 6 1 0 1.424886 -0.916194 1.205013 7 6 0 -0.081986 -0.086454 2.436308 8 1 0 0.026595 -0.867674 3.168845 9 6 0 -1.201578 0.604734 2.397576 10 1 0 -1.358328 1.407354 1.705245 11 1 0 -2.001973 0.401835 3.084045 12 6 0 0.927398 2.461448 0.510651 13 1 0 0.850890 3.039456 -0.395640 14 6 0 1.022592 3.098095 1.659372 15 1 0 1.075940 2.590396 2.602566 16 1 0 1.019605 4.170850 1.698233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087504 0.000000 3 H 1.085576 1.735313 0.000000 4 C 1.536210 2.148898 2.136015 0.000000 5 H 2.158334 3.041883 2.550657 1.084027 0.000000 6 H 2.143434 2.541710 2.331196 1.087812 1.734669 7 C 2.592749 2.751710 3.472739 1.518941 2.131951 8 H 3.526627 3.707782 4.275236 2.186652 2.562839 9 C 3.018894 2.880034 4.062450 2.540520 3.172736 10 H 2.728614 2.475979 3.804584 2.825438 3.473113 11 H 4.088706 3.873023 5.124797 3.508497 4.073078 12 C 1.518592 2.148068 2.108053 2.601992 2.771004 13 H 2.192503 2.532737 2.462038 3.545821 3.773336 14 C 2.541080 3.237450 3.210558 3.025025 2.839842 15 H 2.833022 3.576004 3.588687 2.731208 2.357509 16 H 3.507854 4.124808 4.083741 4.098063 3.854135 6 7 8 9 10 6 H 0.000000 7 C 2.115472 0.000000 8 H 2.411267 1.076432 0.000000 9 C 3.260943 1.316331 2.066701 0.000000 10 H 3.659971 2.096416 3.039061 1.071490 0.000000 11 H 4.124479 2.084308 2.394564 1.073797 1.823852 12 C 3.483978 3.349450 4.354365 3.397119 2.786164 13 H 4.305663 4.319896 5.352634 4.235866 3.458052 14 C 4.059901 3.459057 4.358651 3.421801 2.920528 15 H 3.790923 2.921295 3.657874 3.028525 2.851391 16 H 5.126942 4.459024 5.341862 4.259098 3.645754 11 12 13 14 15 11 H 0.000000 12 C 4.409714 0.000000 13 H 5.215754 1.077642 0.000000 14 C 4.295056 1.316792 2.063007 0.000000 15 H 3.807253 2.101142 3.039991 1.072482 0.000000 16 H 5.025523 2.083485 2.385963 1.073463 1.821764 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 0.568674 1.042035 0.500436 2 1 0 0.164815 0.995852 1.509114 3 1 0 1.067390 2.003065 0.421827 4 6 0 -0.597264 1.032435 -0.499782 5 1 0 -0.212737 0.935157 -1.508638 6 1 0 -1.091031 2.000865 -0.458904 7 6 0 -1.661540 -0.028033 -0.276382 8 1 0 -2.555466 0.126786 -0.855720 9 6 0 -1.592614 -1.065482 0.530881 10 1 0 -0.721290 -1.282392 1.115550 11 1 0 -2.410580 -1.755817 0.616947 12 6 0 1.634315 -0.024790 0.320395 13 1 0 2.463471 0.060309 1.003455 14 6 0 1.646601 -0.995115 -0.569694 15 1 0 0.845205 -1.157357 -1.263712 16 1 0 2.461185 -1.692767 -0.615045 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2587941 2.6539031 2.1507752 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 223.8930533621 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= 7.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.002710 0.000803 -0.006756 Ang= -0.84 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=4723837. 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) = -231.687271130 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.000174737 0.001414427 -0.001320030 2 1 -0.000058007 0.002122902 0.000284843 3 1 0.001124802 -0.000321755 -0.001225186 4 6 -0.003042487 -0.001280763 0.002846803 5 1 0.001957072 0.000781349 0.000764676 6 1 -0.000505396 0.000831247 -0.000559571 7 6 0.001535805 0.000064093 -0.001206622 8 1 -0.000446732 0.000122940 0.000869106 9 6 0.000244429 -0.000699736 0.000446508 10 1 -0.000347681 -0.000447832 -0.000422621 11 1 -0.000128989 -0.000128299 -0.000285516 12 6 -0.001057023 -0.001374047 0.000751618 13 1 0.000183273 -0.000760866 0.000032206 14 6 -0.000917980 -0.000249538 -0.000517319 15 1 0.000580801 -0.000263926 -0.000558306 16 1 0.000703374 0.000189803 0.000099411 ------------------------------------------------------------------- Cartesian Forces: Max 0.003042487 RMS 0.001013335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002459108 RMS 0.000881532 Search for a local minimum. Step number 13 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -1.37D-03 DEPred=-1.31D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 1.0091D+00 7.9958D-01 Trust test= 1.05D+00 RLast= 2.67D-01 DXMaxT set to 8.00D-01 ITU= 1 0 -1 1 1 0 -1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00634 0.01517 0.01733 0.02528 Eigenvalues --- 0.03201 0.03208 0.03227 0.03758 0.04572 Eigenvalues --- 0.05974 0.06469 0.07194 0.09465 0.10999 Eigenvalues --- 0.14174 0.15800 0.15859 0.15964 0.16017 Eigenvalues --- 0.16056 0.16123 0.16557 0.21717 0.22479 Eigenvalues --- 0.24219 0.29878 0.32319 0.34440 0.34847 Eigenvalues --- 0.35357 0.35775 0.36278 0.36365 0.36404 Eigenvalues --- 0.36790 0.36805 0.36813 0.41197 0.62690 Eigenvalues --- 0.63084 0.84200 RFO step: Lambda=-5.16834429D-04 EMin= 1.70526917D-03 Quartic linear search produced a step of 0.13228. Iteration 1 RMS(Cart)= 0.05508517 RMS(Int)= 0.00204683 Iteration 2 RMS(Cart)= 0.00320100 RMS(Int)= 0.00003014 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00003005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05509 -0.00068 -0.00054 -0.00157 -0.00211 2.05297 R2 2.05144 0.00168 0.00040 0.00404 0.00445 2.05589 R3 2.90302 0.00232 -0.00255 0.00381 0.00126 2.90428 R4 2.86972 -0.00246 -0.00092 -0.00731 -0.00823 2.86150 R5 2.04851 0.00218 0.00094 0.00453 0.00546 2.05398 R6 2.05567 -0.00073 -0.00008 -0.00091 -0.00098 2.05468 R7 2.87038 -0.00092 -0.00151 -0.00320 -0.00472 2.86567 R8 2.03416 0.00046 0.00000 0.00129 0.00129 2.03545 R9 2.48750 -0.00046 -0.00020 -0.00090 -0.00110 2.48640 R10 2.02482 -0.00001 0.00001 0.00061 0.00062 2.02545 R11 2.02918 -0.00006 0.00000 -0.00023 -0.00023 2.02895 R12 2.03645 -0.00045 -0.00056 -0.00099 -0.00154 2.03491 R13 2.48838 -0.00098 -0.00021 -0.00132 -0.00153 2.48685 R14 2.02670 -0.00034 -0.00033 -0.00016 -0.00049 2.02620 R15 2.02855 0.00019 0.00008 0.00040 0.00048 2.02903 A1 1.84976 0.00060 0.00248 0.00193 0.00446 1.85422 A2 1.91849 -0.00168 -0.00389 -0.01124 -0.01519 1.90330 A3 1.88290 0.00023 -0.00499 0.00950 0.00445 1.88735 A4 1.86602 0.00035 0.00709 -0.00044 0.00669 1.87271 A5 2.03869 -0.00073 0.00254 -0.00777 -0.00530 2.03340 A6 1.91483 -0.00126 -0.00252 -0.00134 -0.00387 1.91095 A7 1.89070 -0.00054 0.00318 -0.00450 -0.00131 1.88939 A8 2.02683 0.00166 -0.00147 0.00933 0.00784 2.03467 A9 1.85029 0.00032 0.00069 -0.00208 -0.00139 1.84890 A10 1.89945 0.00066 0.00067 -0.00040 0.00024 1.89969 A11 1.87337 -0.00093 -0.00025 -0.00202 -0.00227 1.87110 A12 1.98483 0.00055 -0.00096 0.00404 0.00306 1.98789 A13 2.21900 0.00041 0.00014 -0.00191 -0.00178 2.21722 A14 2.07933 -0.00096 0.00082 -0.00219 -0.00138 2.07795 A15 2.13739 0.00007 -0.00006 -0.00073 -0.00082 2.13658 A16 2.11292 0.00007 -0.00009 0.00146 0.00134 2.11426 A17 2.03260 -0.00012 0.00011 -0.00042 -0.00034 2.03227 A18 1.99248 -0.00055 -0.00096 0.00027 -0.00070 1.99178 A19 2.21975 -0.00017 0.00016 -0.00626 -0.00612 2.21363 A20 2.07084 0.00071 0.00079 0.00584 0.00661 2.07745 A21 2.14352 -0.00072 -0.00005 -0.00496 -0.00506 2.13846 A22 2.11127 0.00053 0.00011 0.00379 0.00385 2.11513 A23 2.02793 0.00022 -0.00009 0.00171 0.00158 2.02951 A24 3.73266 0.00084 -0.00251 0.01143 0.00891 3.74157 A25 4.25219 -0.00200 0.00445 -0.01608 -0.01156 4.24063 D1 1.28280 0.00022 0.00266 -0.03939 -0.03678 1.24602 D2 -0.72961 0.00081 0.00139 -0.03370 -0.03235 -0.76196 D3 -2.83807 0.00132 0.00026 -0.03394 -0.03371 -2.87178 D4 -0.81805 0.00007 -0.00447 -0.04097 -0.04541 -0.86345 D5 -2.83045 0.00067 -0.00573 -0.03529 -0.04097 -2.87143 D6 1.34427 0.00117 -0.00686 -0.03552 -0.04233 1.30194 D7 -1.03453 -0.00003 -0.00407 0.00235 -0.00168 -1.03622 D8 2.12345 0.00042 -0.00319 0.01295 0.00977 2.13322 D9 0.96569 0.00002 0.00079 -0.00124 -0.00051 0.96517 D10 -2.15951 0.00048 0.00167 0.00936 0.01094 -2.14857 D11 3.07546 0.00011 0.00122 0.00566 0.00694 3.08240 D12 -0.04974 0.00057 0.00210 0.01625 0.01839 -0.03134 D13 2.92442 0.00040 0.01399 0.09658 0.11057 3.03499 D14 -0.20987 0.00077 0.01497 0.10520 0.12017 -0.08969 D15 -1.18851 0.00049 0.01003 0.10143 0.11146 -1.07705 D16 1.96039 0.00086 0.01101 0.11005 0.12106 2.08145 D17 0.80671 0.00071 0.01103 0.09776 0.10879 0.91550 D18 -2.32758 0.00108 0.01201 0.10638 0.11839 -2.20918 D19 -0.03150 0.00041 -0.00178 -0.00173 -0.00350 -0.03500 D20 3.13596 -0.00047 0.00154 -0.01665 -0.01511 3.12085 D21 3.11775 0.00079 -0.00074 0.00728 0.00653 3.12427 D22 0.00203 -0.00009 0.00257 -0.00764 -0.00508 -0.00305 D23 -0.04596 0.00029 -0.00276 -0.00085 -0.00362 -0.04958 D24 3.12979 -0.00084 -0.00166 -0.02075 -0.02243 3.10736 D25 3.11267 0.00077 -0.00183 0.01022 0.00841 3.12108 D26 0.00524 -0.00036 -0.00073 -0.00968 -0.01040 -0.00516 Item Value Threshold Converged? Maximum Force 0.002459 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.202905 0.001800 NO RMS Displacement 0.054806 0.001200 NO Predicted change in Energy=-3.025290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930302 0.967198 0.286698 2 1 0 0.010022 0.682003 -0.215281 3 1 0 1.736719 0.752426 -0.411265 4 6 0 1.122609 0.080771 1.527367 5 1 0 1.977374 0.435399 2.097462 6 1 0 1.381446 -0.921048 1.193356 7 6 0 -0.067002 -0.050227 2.458642 8 1 0 0.078661 -0.760301 3.255358 9 6 0 -1.215690 0.585433 2.371232 10 1 0 -1.412815 1.313857 1.610089 11 1 0 -2.005011 0.405241 3.076413 12 6 0 0.923014 2.463385 0.519705 13 1 0 0.843659 3.048590 -0.380735 14 6 0 1.031201 3.082239 1.676046 15 1 0 1.095067 2.555750 2.607920 16 1 0 1.046123 4.154305 1.733679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086385 0.000000 3 H 1.087929 1.739210 0.000000 4 C 1.536879 2.153172 2.141623 0.000000 5 H 2.158249 3.046320 2.540105 1.086919 0.000000 6 H 2.142670 2.536697 2.345538 1.087291 1.735651 7 C 2.597520 2.773438 3.483394 1.516446 2.132079 8 H 3.538713 3.759027 4.299026 2.187049 2.524982 9 C 3.016009 2.863869 4.060407 2.536619 3.208290 10 H 2.713251 2.399100 3.784263 2.820588 3.535902 11 H 4.088321 3.869393 5.126888 3.505257 4.101054 12 C 1.514239 2.132388 2.110972 2.594623 2.777358 13 H 2.187502 2.514569 2.463911 3.539296 3.775650 14 C 2.532561 3.221965 3.206658 3.006538 2.842287 15 H 2.817573 3.557909 3.574797 2.700717 2.352642 16 H 3.502116 4.114466 4.080501 4.079472 3.850951 6 7 8 9 10 6 H 0.000000 7 C 2.111227 0.000000 8 H 2.444369 1.077116 0.000000 9 C 3.225212 1.315747 2.065920 0.000000 10 H 3.602271 2.095705 3.038674 1.071820 0.000000 11 H 4.095489 2.084459 2.394200 1.073674 1.823838 12 C 3.481142 3.325335 4.311482 3.395425 2.822490 13 H 4.304068 4.300469 5.321094 4.228638 3.473378 14 C 4.047464 3.410404 4.262238 3.430137 3.017406 15 H 3.764456 2.857238 3.528237 3.045943 2.971101 16 H 5.115036 4.409389 5.234963 4.273068 3.758962 11 12 13 14 15 11 H 0.000000 12 C 4.398413 0.000000 13 H 5.201354 1.076826 0.000000 14 C 4.283215 1.315982 2.065588 0.000000 15 H 3.801928 2.097326 3.039433 1.072221 0.000000 16 H 5.016755 2.085210 2.394649 1.073717 1.822654 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 0.584968 1.036933 0.501245 2 1 0 0.188219 0.986060 1.511312 3 1 0 1.096720 1.993810 0.423231 4 6 0 -0.582086 1.035624 -0.498744 5 1 0 -0.192100 0.969442 -1.511129 6 1 0 -1.086063 1.996965 -0.435252 7 6 0 -1.636895 -0.037228 -0.309072 8 1 0 -2.485029 0.063862 -0.965295 9 6 0 -1.615536 -1.024771 0.560118 10 1 0 -0.792368 -1.185029 1.227582 11 1 0 -2.427315 -1.724417 0.625592 12 6 0 1.627502 -0.046958 0.324545 13 1 0 2.456380 0.024059 1.008264 14 6 0 1.621585 -1.008249 -0.574174 15 1 0 0.816663 -1.142205 -1.269742 16 1 0 2.427673 -1.714655 -0.638063 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2496822 2.6604032 2.1762839 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 224.1992313133 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= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.003308 0.001187 0.005798 Ang= 0.78 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=4723795. 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) = -231.687584032 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -0.001345364 0.000268823 -0.000919294 2 1 -0.000104264 -0.000159920 -0.000515984 3 1 -0.000299529 -0.000186953 0.000142777 4 6 0.000321194 -0.000628909 0.002668935 5 1 0.000252559 0.000139491 -0.000263875 6 1 -0.000015216 0.000113214 -0.000662251 7 6 0.000497058 -0.000033128 -0.000972755 8 1 -0.000123617 0.000234907 0.000173569 9 6 -0.000461295 -0.000801730 -0.000181052 10 1 -0.000248209 -0.000106860 0.000177476 11 1 -0.000031684 0.000164732 -0.000054677 12 6 0.001289819 -0.000001947 0.000938913 13 1 -0.000051009 0.000091342 -0.000088937 14 6 0.000452991 0.000709189 -0.000132224 15 1 0.000240458 0.000246429 -0.000338265 16 1 -0.000373893 -0.000048678 0.000027646 ------------------------------------------------------------------- Cartesian Forces: Max 0.002668935 RMS 0.000601839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001704579 RMS 0.000521671 Search for a local minimum. Step number 14 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -3.13D-04 DEPred=-3.03D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 1.3447D+00 9.0604D-01 Trust test= 1.03D+00 RLast= 3.02D-01 DXMaxT set to 9.06D-01 ITU= 1 1 0 -1 1 1 0 -1 1 0 1 0 0 0 Eigenvalues --- 0.00173 0.00609 0.01513 0.01736 0.02422 Eigenvalues --- 0.03197 0.03226 0.03259 0.03829 0.04863 Eigenvalues --- 0.06098 0.06434 0.06892 0.09467 0.10855 Eigenvalues --- 0.13726 0.15746 0.15822 0.15962 0.16008 Eigenvalues --- 0.16054 0.16103 0.16757 0.22051 0.22472 Eigenvalues --- 0.24236 0.28909 0.32432 0.34419 0.34960 Eigenvalues --- 0.35334 0.35896 0.36295 0.36376 0.36399 Eigenvalues --- 0.36786 0.36806 0.36818 0.41445 0.62634 Eigenvalues --- 0.63038 0.87456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.07225606D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13791 -0.13791 Iteration 1 RMS(Cart)= 0.02252298 RMS(Int)= 0.00033942 Iteration 2 RMS(Cart)= 0.00049236 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05297 0.00037 -0.00029 0.00021 -0.00008 2.05289 R2 2.05589 -0.00028 0.00061 -0.00074 -0.00013 2.05576 R3 2.90428 0.00127 0.00017 -0.00131 -0.00114 2.90314 R4 2.86150 0.00104 -0.00113 0.00112 -0.00001 2.86148 R5 2.05398 0.00011 0.00075 0.00032 0.00107 2.05505 R6 2.05468 0.00010 -0.00014 0.00079 0.00065 2.05533 R7 2.86567 -0.00019 -0.00065 -0.00320 -0.00385 2.86182 R8 2.03545 -0.00004 0.00018 -0.00011 0.00007 2.03553 R9 2.48640 0.00029 -0.00015 0.00028 0.00013 2.48653 R10 2.02545 -0.00015 0.00009 0.00055 0.00064 2.02609 R11 2.02895 -0.00004 -0.00003 -0.00018 -0.00022 2.02873 R12 2.03491 0.00013 -0.00021 0.00013 -0.00008 2.03482 R13 2.48685 0.00006 -0.00021 -0.00010 -0.00031 2.48654 R14 2.02620 -0.00040 -0.00007 -0.00020 -0.00027 2.02594 R15 2.02903 -0.00005 0.00007 -0.00019 -0.00012 2.02891 A1 1.85422 0.00010 0.00061 -0.00110 -0.00048 1.85374 A2 1.90330 0.00009 -0.00209 0.00202 -0.00007 1.90323 A3 1.88735 -0.00013 0.00061 -0.00486 -0.00424 1.88310 A4 1.87271 -0.00071 0.00092 0.00034 0.00126 1.87397 A5 2.03340 0.00077 -0.00073 -0.00097 -0.00170 2.03170 A6 1.91095 -0.00060 -0.00053 -0.00104 -0.00157 1.90938 A7 1.88939 -0.00040 -0.00018 -0.00120 -0.00138 1.88800 A8 2.03467 0.00042 0.00108 -0.00248 -0.00140 2.03328 A9 1.84890 0.00014 -0.00019 0.00079 0.00059 1.84949 A10 1.89969 0.00082 0.00003 0.00223 0.00226 1.90195 A11 1.87110 -0.00040 -0.00031 0.00203 0.00171 1.87281 A12 1.98789 -0.00023 0.00042 0.00104 0.00146 1.98936 A13 2.21722 0.00092 -0.00025 -0.00147 -0.00172 2.21551 A14 2.07795 -0.00069 -0.00019 0.00044 0.00024 2.07819 A15 2.13658 0.00027 -0.00011 0.00018 0.00005 2.13663 A16 2.11426 0.00002 0.00018 0.00109 0.00125 2.11551 A17 2.03227 -0.00029 -0.00005 -0.00144 -0.00150 2.03076 A18 1.99178 -0.00082 -0.00010 -0.00065 -0.00076 1.99102 A19 2.21363 0.00170 -0.00084 0.00117 0.00032 2.21395 A20 2.07745 -0.00089 0.00091 -0.00029 0.00061 2.07806 A21 2.13846 0.00009 -0.00070 -0.00143 -0.00216 2.13630 A22 2.11513 -0.00005 0.00053 0.00103 0.00154 2.11666 A23 2.02951 -0.00004 0.00022 0.00022 0.00042 2.02992 A24 3.74157 -0.00003 0.00123 -0.00596 -0.00473 3.73684 A25 4.24063 0.00021 -0.00159 -0.00207 -0.00366 4.23697 D1 1.24602 -0.00001 -0.00507 -0.00162 -0.00669 1.23932 D2 -0.76196 0.00036 -0.00446 -0.00135 -0.00581 -0.76777 D3 -2.87178 0.00091 -0.00465 -0.00137 -0.00602 -2.87780 D4 -0.86345 0.00050 -0.00626 0.00236 -0.00391 -0.86736 D5 -2.87143 0.00087 -0.00565 0.00263 -0.00302 -2.87445 D6 1.30194 0.00142 -0.00584 0.00261 -0.00324 1.29870 D7 -1.03622 0.00044 -0.00023 0.01120 0.01097 -1.02525 D8 2.13322 0.00046 0.00135 0.00139 0.00274 2.13596 D9 0.96517 0.00023 -0.00007 0.01110 0.01103 0.97620 D10 -2.14857 0.00024 0.00151 0.00128 0.00279 -2.14578 D11 3.08240 0.00002 0.00096 0.00440 0.00535 3.08775 D12 -0.03134 0.00003 0.00254 -0.00542 -0.00288 -0.03423 D13 3.03499 0.00001 0.01525 0.03311 0.04836 3.08335 D14 -0.08969 0.00024 0.01657 0.03239 0.04896 -0.04073 D15 -1.07705 0.00021 0.01537 0.03171 0.04708 -1.02997 D16 2.08145 0.00043 0.01670 0.03099 0.04768 2.12913 D17 0.91550 0.00057 0.01500 0.03477 0.04977 0.96527 D18 -2.20918 0.00079 0.01633 0.03404 0.05037 -2.15881 D19 -0.03500 -0.00006 -0.00048 -0.01125 -0.01173 -0.04673 D20 3.12085 -0.00005 -0.00208 0.00265 0.00056 3.12142 D21 3.12427 0.00017 0.00090 -0.01201 -0.01111 3.11316 D22 -0.00305 0.00018 -0.00070 0.00188 0.00118 -0.00187 D23 -0.04958 0.00022 -0.00050 0.00096 0.00046 -0.04912 D24 3.10736 0.00032 -0.00309 0.01559 0.01250 3.11987 D25 3.12108 0.00023 0.00116 -0.00928 -0.00812 3.11296 D26 -0.00516 0.00033 -0.00143 0.00536 0.00392 -0.00124 Item Value Threshold Converged? Maximum Force 0.001705 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.086074 0.001800 NO RMS Displacement 0.022514 0.001200 NO Predicted change in Energy=-5.197100D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924535 0.969980 0.288036 2 1 0 0.001686 0.692613 -0.213522 3 1 0 1.728234 0.750215 -0.411398 4 6 0 1.120015 0.081495 1.525990 5 1 0 1.983741 0.429542 2.087656 6 1 0 1.367710 -0.922054 1.187630 7 6 0 -0.062095 -0.038653 2.464933 8 1 0 0.099337 -0.714752 3.287788 9 6 0 -1.223580 0.569991 2.355939 10 1 0 -1.433252 1.272411 1.573528 11 1 0 -2.008365 0.402730 3.069148 12 6 0 0.927893 2.465533 0.525117 13 1 0 0.840686 3.052895 -0.373137 14 6 0 1.044640 3.080804 1.682352 15 1 0 1.109043 2.549712 2.611410 16 1 0 1.055451 4.152559 1.745216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086343 0.000000 3 H 1.087859 1.738804 0.000000 4 C 1.536277 2.156392 2.137894 0.000000 5 H 2.156994 3.048469 2.532466 1.087486 0.000000 6 H 2.141369 2.537005 2.341655 1.087635 1.736765 7 C 2.594159 2.777218 3.478631 1.514409 2.132367 8 H 3.538049 3.774836 4.299234 2.186259 2.510121 9 C 3.008423 2.849288 4.050166 2.533749 3.221585 10 H 2.702428 2.364056 3.769299 2.817751 3.556768 11 H 4.081453 3.860086 5.118313 3.503041 4.111077 12 C 1.514232 2.132297 2.111853 2.592738 2.775176 13 H 2.186943 2.510046 2.468105 3.537503 3.774131 14 C 2.532612 3.222661 3.206671 3.004327 2.841720 15 H 2.815611 3.557428 3.571968 2.696358 2.352559 16 H 3.502760 4.113186 4.084063 4.077473 3.852251 6 7 8 9 10 6 H 0.000000 7 C 2.110981 0.000000 8 H 2.462196 1.077154 0.000000 9 C 3.210284 1.315817 2.066160 0.000000 10 H 3.579104 2.096084 3.039135 1.072159 0.000000 11 H 4.085712 2.085153 2.395617 1.073560 1.823179 12 C 3.479670 3.318721 4.293376 3.402033 2.845648 13 H 4.302786 4.292707 5.305388 4.227750 3.482876 14 C 4.046232 3.401222 4.228152 3.450033 3.069541 15 H 3.761278 2.844759 3.483349 3.070129 3.028525 16 H 5.114694 4.396949 5.194651 4.289727 3.810298 11 12 13 14 15 11 H 0.000000 12 C 4.398735 0.000000 13 H 5.195171 1.076782 0.000000 14 C 4.291402 1.315820 2.065772 0.000000 15 H 3.812780 2.095834 3.038541 1.072080 0.000000 16 H 5.020058 2.085898 2.396415 1.073651 1.822713 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 0.581832 1.032614 0.504059 2 1 0 0.184188 0.979614 1.513619 3 1 0 1.090451 1.991231 0.427912 4 6 0 -0.578645 1.032700 -0.502639 5 1 0 -0.180389 0.975686 -1.512969 6 1 0 -1.086455 1.992122 -0.434890 7 6 0 -1.627203 -0.045472 -0.325131 8 1 0 -2.450332 0.026330 -1.016191 9 6 0 -1.628168 -1.007437 0.572641 10 1 0 -0.824757 -1.144320 1.269290 11 1 0 -2.432578 -1.716264 0.627594 12 6 0 1.626789 -0.048893 0.327126 13 1 0 2.449119 0.017389 1.019109 14 6 0 1.625625 -1.007406 -0.574337 15 1 0 0.822395 -1.138778 -1.272131 16 1 0 2.426974 -1.719642 -0.631660 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2562403 2.6513560 2.1833695 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 224.2489218292 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= 7.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002085 0.001882 0.000643 Ang= 0.33 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=4723853. 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) = -231.687643692 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 -0.000205347 0.000405710 -0.001086066 2 1 -0.000064832 -0.000319807 -0.000262902 3 1 -0.000368716 0.000076773 -0.000213262 4 6 0.000955081 -0.000530524 0.002118350 5 1 -0.000223039 -0.000075002 -0.000413357 6 1 -0.000010148 0.000110506 -0.000326293 7 6 -0.000285410 -0.000112788 -0.000294761 8 1 -0.000309969 -0.000078063 -0.000080537 9 6 -0.000035495 0.000157629 0.000364599 10 1 -0.000333863 -0.000551380 0.000053074 11 1 -0.000078431 -0.000071667 -0.000081312 12 6 0.000578200 0.000073794 0.000511844 13 1 0.000185146 0.000205262 -0.000107668 14 6 -0.000426717 0.000399320 0.000083113 15 1 0.000518517 0.000362022 -0.000159186 16 1 0.000105022 -0.000051784 -0.000105637 ------------------------------------------------------------------- Cartesian Forces: Max 0.002118350 RMS 0.000459814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001704553 RMS 0.000544809 Search for a local minimum. Step number 15 out of a maximum of 76 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 13 14 15 DE= -5.97D-05 DEPred=-5.20D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.5238D+00 3.7101D-01 Trust test= 1.15D+00 RLast= 1.24D-01 DXMaxT set to 9.06D-01 ITU= 1 1 1 0 -1 1 1 0 -1 1 0 1 0 0 0 Eigenvalues --- 0.00209 0.00587 0.01537 0.01737 0.02249 Eigenvalues --- 0.03172 0.03222 0.03254 0.03926 0.04947 Eigenvalues --- 0.05926 0.06195 0.06545 0.09489 0.10255 Eigenvalues --- 0.13589 0.15666 0.15827 0.15958 0.16007 Eigenvalues --- 0.16085 0.16102 0.16989 0.21865 0.22472 Eigenvalues --- 0.24269 0.27983 0.32753 0.34485 0.34970 Eigenvalues --- 0.35360 0.35856 0.36325 0.36375 0.36429 Eigenvalues --- 0.36797 0.36810 0.36836 0.41420 0.62501 Eigenvalues --- 0.62917 0.84066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.73490163D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09092 0.02026 -0.11119 Iteration 1 RMS(Cart)= 0.01215476 RMS(Int)= 0.00004764 Iteration 2 RMS(Cart)= 0.00007394 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05289 0.00026 -0.00024 -0.00019 -0.00043 2.05246 R2 2.05576 -0.00015 0.00048 -0.00034 0.00015 2.05590 R3 2.90314 0.00170 0.00004 0.00288 0.00292 2.90606 R4 2.86148 0.00101 -0.00092 0.00044 -0.00048 2.86100 R5 2.05505 -0.00041 0.00071 -0.00040 0.00030 2.05535 R6 2.05533 0.00000 -0.00005 -0.00006 -0.00011 2.05522 R7 2.86182 0.00084 -0.00087 -0.00064 -0.00151 2.86031 R8 2.03553 -0.00006 0.00015 -0.00015 0.00000 2.03552 R9 2.48653 0.00015 -0.00011 0.00028 0.00016 2.48670 R10 2.02609 -0.00033 0.00013 0.00015 0.00028 2.02637 R11 2.02873 0.00001 -0.00005 -0.00007 -0.00012 2.02862 R12 2.03482 0.00019 -0.00018 0.00030 0.00012 2.03495 R13 2.48654 0.00019 -0.00020 -0.00003 -0.00023 2.48631 R14 2.02594 -0.00029 -0.00008 0.00010 0.00002 2.02596 R15 2.02891 -0.00006 0.00004 -0.00022 -0.00018 2.02873 A1 1.85374 0.00001 0.00045 -0.00101 -0.00055 1.85319 A2 1.90323 0.00015 -0.00170 0.00051 -0.00119 1.90204 A3 1.88310 0.00017 0.00011 0.00021 0.00032 1.88342 A4 1.87397 -0.00089 0.00086 -0.00010 0.00076 1.87473 A5 2.03170 0.00102 -0.00074 -0.00120 -0.00195 2.02975 A6 1.90938 -0.00054 -0.00057 -0.00054 -0.00112 1.90827 A7 1.88800 -0.00041 -0.00027 -0.00167 -0.00194 1.88607 A8 2.03328 0.00090 0.00075 -0.00174 -0.00100 2.03228 A9 1.84949 0.00013 -0.00010 0.00024 0.00013 1.84962 A10 1.90195 0.00042 0.00023 0.00241 0.00264 1.90459 A11 1.87281 -0.00057 -0.00010 0.00147 0.00137 1.87418 A12 1.98936 -0.00032 0.00047 0.00218 0.00265 1.99201 A13 2.21551 0.00115 -0.00035 -0.00079 -0.00115 2.21436 A14 2.07819 -0.00083 -0.00013 -0.00143 -0.00157 2.07663 A15 2.13663 0.00032 -0.00009 0.00084 0.00075 2.13738 A16 2.11551 -0.00011 0.00026 0.00041 0.00067 2.11618 A17 2.03076 -0.00020 -0.00017 -0.00115 -0.00133 2.02944 A18 1.99102 -0.00065 -0.00015 -0.00095 -0.00110 1.98992 A19 2.21395 0.00154 -0.00065 0.00156 0.00090 2.21485 A20 2.07806 -0.00090 0.00079 -0.00064 0.00015 2.07821 A21 2.13630 0.00043 -0.00076 0.00029 -0.00048 2.13582 A22 2.11666 -0.00030 0.00057 -0.00005 0.00050 2.11717 A23 2.02992 -0.00012 0.00021 -0.00007 0.00013 2.03006 A24 3.73684 0.00018 0.00056 -0.00080 -0.00023 3.73661 A25 4.23697 0.00055 -0.00162 -0.00136 -0.00297 4.23400 D1 1.23932 -0.00003 -0.00470 0.01132 0.00663 1.24595 D2 -0.76777 0.00032 -0.00412 0.01223 0.00810 -0.75966 D3 -2.87780 0.00077 -0.00430 0.01279 0.00850 -2.86930 D4 -0.86736 0.00031 -0.00540 0.01210 0.00669 -0.86067 D5 -2.87445 0.00066 -0.00483 0.01300 0.00817 -2.86628 D6 1.29870 0.00111 -0.00500 0.01357 0.00856 1.30726 D7 -1.02525 0.00025 0.00081 -0.00319 -0.00238 -1.02762 D8 2.13596 0.00046 0.00134 -0.00119 0.00015 2.13611 D9 0.97620 -0.00012 0.00095 -0.00416 -0.00322 0.97298 D10 -2.14578 0.00008 0.00147 -0.00216 -0.00070 -2.14647 D11 3.08775 0.00010 0.00126 -0.00476 -0.00351 3.08424 D12 -0.03423 0.00030 0.00178 -0.00277 -0.00099 -0.03522 D13 3.08335 -0.00016 0.01669 -0.00811 0.00858 3.09193 D14 -0.04073 0.00010 0.01781 -0.00533 0.01248 -0.02825 D15 -1.02997 0.00015 0.01667 -0.00815 0.00852 -1.02144 D16 2.12913 0.00040 0.01780 -0.00537 0.01243 2.14156 D17 0.96527 0.00022 0.01662 -0.00591 0.01071 0.97598 D18 -2.15881 0.00047 0.01774 -0.00313 0.01462 -2.14420 D19 -0.04673 0.00029 -0.00146 0.00172 0.00027 -0.04646 D20 3.12142 -0.00024 -0.00163 -0.00302 -0.00465 3.11677 D21 3.11316 0.00055 -0.00028 0.00460 0.00431 3.11747 D22 -0.00187 0.00002 -0.00046 -0.00015 -0.00061 -0.00248 D23 -0.04912 0.00034 -0.00036 0.00536 0.00500 -0.04413 D24 3.11987 -0.00021 -0.00136 -0.00228 -0.00364 3.11623 D25 3.11296 0.00055 0.00020 0.00745 0.00764 3.12061 D26 -0.00124 0.00000 -0.00080 -0.00019 -0.00099 -0.00223 Item Value Threshold Converged? Maximum Force 0.001705 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.042522 0.001800 NO RMS Displacement 0.012157 0.001200 NO Predicted change in Energy=-2.867503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919064 0.972573 0.289756 2 1 0 -0.007480 0.700149 -0.207185 3 1 0 1.717788 0.748795 -0.414210 4 6 0 1.118922 0.085023 1.529598 5 1 0 1.983453 0.436256 2.088342 6 1 0 1.369111 -0.917408 1.189947 7 6 0 -0.062051 -0.037223 2.468412 8 1 0 0.101810 -0.704876 3.297657 9 6 0 -1.229421 0.558564 2.350562 10 1 0 -1.445553 1.249910 1.559884 11 1 0 -2.015566 0.388818 3.061589 12 6 0 0.929564 2.467877 0.526585 13 1 0 0.842640 3.054549 -0.372226 14 6 0 1.054439 3.083798 1.682486 15 1 0 1.125860 2.552809 2.611103 16 1 0 1.073097 4.155406 1.744386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086116 0.000000 3 H 1.087936 1.738325 0.000000 4 C 1.537822 2.159531 2.139537 0.000000 5 H 2.157654 3.050065 2.535946 1.087646 0.000000 6 H 2.141242 2.542336 2.339044 1.087577 1.736933 7 C 2.593996 2.775880 3.477809 1.513609 2.133711 8 H 3.539662 3.777560 4.301453 2.187348 2.511017 9 C 3.005713 2.838178 4.045514 2.532378 3.225876 10 H 2.698435 2.343677 3.762298 2.816809 3.563620 11 H 4.078710 3.848924 5.113579 3.502043 4.116020 12 C 1.513979 2.131040 2.112257 2.592274 2.770785 13 H 2.186020 2.508613 2.466605 3.537138 3.769788 14 C 2.532843 3.221849 3.207554 3.003362 2.835007 15 H 2.815770 3.558027 3.571744 2.694377 2.342764 16 H 3.502870 4.112794 4.084135 4.076304 3.844363 6 7 8 9 10 6 H 0.000000 7 C 2.111261 0.000000 8 H 2.468534 1.077153 0.000000 9 C 3.205914 1.315904 2.065296 0.000000 10 H 3.571618 2.096715 3.038976 1.072308 0.000000 11 H 4.082317 2.085568 2.394823 1.073498 1.822501 12 C 3.477557 3.321072 4.293062 3.410804 2.862226 13 H 4.300465 4.294967 5.305671 4.235204 3.496513 14 C 4.043670 3.406612 4.227332 3.469748 3.102924 15 H 3.757826 2.853027 3.483181 3.097135 3.068351 16 H 5.111601 4.403512 5.194073 4.313503 3.849617 11 12 13 14 15 11 H 0.000000 12 C 4.407100 0.000000 13 H 5.202552 1.076847 0.000000 14 C 4.311586 1.315698 2.065807 0.000000 15 H 3.841140 2.095462 3.038455 1.072091 0.000000 16 H 5.045994 2.086000 2.396882 1.073556 1.822717 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 0.578924 1.028110 0.507894 2 1 0 0.177397 0.968852 1.515323 3 1 0 1.084684 1.988883 0.439154 4 6 0 -0.575791 1.027728 -0.507748 5 1 0 -0.169472 0.969288 -1.514954 6 1 0 -1.081169 1.988650 -0.444140 7 6 0 -1.626216 -0.048043 -0.333574 8 1 0 -2.441937 0.015370 -1.034171 9 6 0 -1.639336 -0.998957 0.575928 10 1 0 -0.846352 -1.126934 1.286309 11 1 0 -2.445583 -1.705573 0.631217 12 6 0 1.627557 -0.049586 0.331619 13 1 0 2.447042 0.018433 1.026901 14 6 0 1.634540 -1.004591 -0.573355 15 1 0 0.837452 -1.132819 -1.278754 16 1 0 2.439868 -1.712116 -0.631469 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2718887 2.6348379 2.1821708 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 224.1667449771 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= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000758 0.001677 0.000168 Ang= 0.21 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=4723853. 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) = -231.687678120 A.U. after 9 cycles NFock= 9 Conv=0.89D-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 0.000078407 0.000280537 -0.000387433 2 1 -0.000119813 -0.000640106 -0.000168553 3 1 -0.000352162 0.000141111 -0.000073749 4 6 0.001247490 -0.000227832 0.000936946 5 1 -0.000465517 -0.000185110 -0.000409140 6 1 -0.000049341 -0.000055706 -0.000099098 7 6 -0.000879552 -0.000083737 -0.000151389 8 1 -0.000038623 -0.000041094 -0.000114213 9 6 -0.000133038 0.000119200 0.000128403 10 1 -0.000162513 -0.000444882 0.000197806 11 1 0.000008375 -0.000023772 0.000083128 12 6 0.000710341 0.000269369 0.000085924 13 1 -0.000024541 0.000298805 -0.000015618 14 6 0.000131472 0.000196480 0.000163161 15 1 0.000150531 0.000405459 -0.000071821 16 1 -0.000101518 -0.000008722 -0.000104355 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247490 RMS 0.000349594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001288648 RMS 0.000495032 Search for a local minimum. Step number 16 out of a maximum of 76 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 13 14 15 16 DE= -3.44D-05 DEPred=-2.87D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 1.5238D+00 1.1133D-01 Trust test= 1.20D+00 RLast= 3.71D-02 DXMaxT set to 9.06D-01 ITU= 1 1 1 1 0 -1 1 1 0 -1 1 0 1 0 0 0 Eigenvalues --- 0.00184 0.00595 0.01430 0.01749 0.02254 Eigenvalues --- 0.03189 0.03213 0.03285 0.04187 0.05112 Eigenvalues --- 0.05689 0.06379 0.06531 0.09491 0.10557 Eigenvalues --- 0.13702 0.15769 0.15836 0.15966 0.16010 Eigenvalues --- 0.16088 0.16157 0.17241 0.21482 0.22545 Eigenvalues --- 0.24544 0.27691 0.32845 0.34697 0.34932 Eigenvalues --- 0.35376 0.35798 0.36313 0.36373 0.36435 Eigenvalues --- 0.36790 0.36806 0.36903 0.41149 0.61187 Eigenvalues --- 0.62849 0.69743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-2.29152209D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63032 -0.43561 -0.28897 0.09425 Iteration 1 RMS(Cart)= 0.01321138 RMS(Int)= 0.00005516 Iteration 2 RMS(Cart)= 0.00007644 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05246 0.00034 -0.00009 0.00038 0.00030 2.05276 R2 2.05590 -0.00024 -0.00035 -0.00014 -0.00049 2.05541 R3 2.90606 0.00094 0.00150 0.00107 0.00257 2.90863 R4 2.86100 0.00116 0.00047 0.00065 0.00112 2.86213 R5 2.05535 -0.00064 -0.00012 -0.00108 -0.00119 2.05416 R6 2.05522 0.00007 0.00015 0.00017 0.00032 2.05555 R7 2.86031 0.00107 -0.00126 0.00175 0.00049 2.86080 R8 2.03552 -0.00007 -0.00011 -0.00002 -0.00013 2.03540 R9 2.48670 0.00006 0.00023 -0.00012 0.00011 2.48681 R10 2.02637 -0.00040 0.00024 -0.00068 -0.00043 2.02593 R11 2.02862 0.00005 -0.00009 0.00013 0.00004 2.02866 R12 2.03495 0.00018 0.00021 0.00033 0.00053 2.03548 R13 2.48631 0.00028 -0.00006 0.00007 0.00001 2.48632 R14 2.02596 -0.00025 0.00001 0.00000 0.00001 2.02596 R15 2.02873 -0.00002 -0.00018 0.00001 -0.00017 2.02855 A1 1.85319 -0.00001 -0.00086 -0.00117 -0.00203 1.85115 A2 1.90204 0.00034 0.00067 0.00230 0.00296 1.90500 A3 1.88342 0.00010 -0.00105 0.00113 0.00009 1.88351 A4 1.87473 -0.00091 0.00010 -0.00156 -0.00147 1.87327 A5 2.02975 0.00123 -0.00106 0.00099 -0.00007 2.02968 A6 1.90827 -0.00039 -0.00064 -0.00002 -0.00066 1.90760 A7 1.88607 -0.00023 -0.00137 -0.00032 -0.00169 1.88438 A8 2.03228 0.00087 -0.00164 0.00245 0.00081 2.03309 A9 1.84962 0.00011 0.00033 -0.00020 0.00012 1.84975 A10 1.90459 0.00014 0.00208 -0.00048 0.00160 1.90619 A11 1.87418 -0.00057 0.00141 -0.00168 -0.00027 1.87390 A12 1.99201 -0.00065 0.00167 -0.00212 -0.00046 1.99155 A13 2.21436 0.00128 -0.00089 0.00338 0.00249 2.21685 A14 2.07663 -0.00063 -0.00081 -0.00122 -0.00203 2.07460 A15 2.13738 0.00027 0.00056 0.00108 0.00164 2.13902 A16 2.11618 -0.00019 0.00054 -0.00100 -0.00046 2.11572 A17 2.02944 -0.00007 -0.00110 -0.00006 -0.00116 2.02827 A18 1.98992 -0.00040 -0.00077 0.00037 -0.00041 1.98951 A19 2.21485 0.00129 0.00121 0.00067 0.00188 2.21673 A20 2.07821 -0.00089 -0.00041 -0.00104 -0.00145 2.07676 A21 2.13582 0.00052 -0.00024 0.00158 0.00133 2.13715 A22 2.11717 -0.00037 0.00025 -0.00135 -0.00110 2.11607 A23 2.03006 -0.00014 0.00002 -0.00025 -0.00024 2.02982 A24 3.73661 0.00010 -0.00191 -0.00004 -0.00195 3.73466 A25 4.23400 0.00094 -0.00150 0.00226 0.00076 4.23475 D1 1.24595 -0.00006 0.00634 -0.00365 0.00269 1.24865 D2 -0.75966 0.00014 0.00703 -0.00323 0.00380 -0.75586 D3 -2.86930 0.00047 0.00736 -0.00244 0.00492 -2.86438 D4 -0.86067 0.00023 0.00774 -0.00316 0.00458 -0.85609 D5 -2.86628 0.00042 0.00842 -0.00273 0.00569 -2.86059 D6 1.30726 0.00075 0.00876 -0.00195 0.00681 1.31407 D7 -1.02762 0.00023 0.00080 0.00420 0.00500 -1.02262 D8 2.13611 0.00027 -0.00030 0.00450 0.00420 2.14031 D9 0.97298 -0.00009 0.00017 0.00317 0.00334 0.97632 D10 -2.14647 -0.00004 -0.00093 0.00346 0.00254 -2.14393 D11 3.08424 0.00016 -0.00182 0.00411 0.00228 3.08652 D12 -0.03522 0.00020 -0.00292 0.00440 0.00149 -0.03373 D13 3.09193 -0.00007 0.00440 0.01117 0.01557 3.10750 D14 -0.02825 0.00002 0.00608 0.00885 0.01492 -0.01333 D15 -1.02144 0.00018 0.00404 0.01260 0.01663 -1.00481 D16 2.14156 0.00027 0.00571 0.01028 0.01599 2.15756 D17 0.97598 0.00008 0.00619 0.01125 0.01744 0.99342 D18 -2.14420 0.00017 0.00786 0.00893 0.01679 -2.12740 D19 -0.04646 0.00019 -0.00178 0.00369 0.00190 -0.04456 D20 3.11677 -0.00002 -0.00140 0.00229 0.00090 3.11766 D21 3.11747 0.00028 -0.00006 0.00127 0.00121 3.11868 D22 -0.00248 0.00007 0.00032 -0.00012 0.00020 -0.00228 D23 -0.04413 0.00011 0.00358 -0.00205 0.00153 -0.04260 D24 3.11623 0.00006 0.00226 -0.00051 0.00175 3.11798 D25 3.12061 0.00014 0.00245 -0.00177 0.00068 3.12128 D26 -0.00223 0.00010 0.00112 -0.00022 0.00090 -0.00133 Item Value Threshold Converged? Maximum Force 0.001289 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.049705 0.001800 NO RMS Displacement 0.013207 0.001200 NO Predicted change in Energy=-2.210672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916347 0.976196 0.290956 2 1 0 -0.011166 0.705419 -0.205421 3 1 0 1.712527 0.749834 -0.414661 4 6 0 1.116178 0.087269 1.531503 5 1 0 1.981090 0.437653 2.088960 6 1 0 1.366013 -0.914675 1.189613 7 6 0 -0.064845 -0.037029 2.470402 8 1 0 0.105510 -0.693527 3.307123 9 6 0 -1.239194 0.543980 2.347568 10 1 0 -1.466023 1.223607 1.550069 11 1 0 -2.022269 0.372534 3.061601 12 6 0 0.934915 2.472071 0.527476 13 1 0 0.845585 3.058731 -0.371445 14 6 0 1.068019 3.089832 1.681480 15 1 0 1.143009 2.561654 2.611422 16 1 0 1.089981 4.161473 1.740040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086274 0.000000 3 H 1.087676 1.736915 0.000000 4 C 1.539182 2.161000 2.140603 0.000000 5 H 2.157898 3.050404 2.537262 1.087014 0.000000 6 H 2.141303 2.543117 2.337596 1.087749 1.736645 7 C 2.596025 2.777434 3.478763 1.513868 2.134636 8 H 3.541566 3.782674 4.303193 2.187217 2.506250 9 C 3.010452 2.837582 4.047832 2.534231 3.232401 10 H 2.705968 2.338134 3.766670 2.821236 3.576411 11 H 4.083668 3.850816 5.116196 3.503203 4.120335 12 C 1.514572 2.133839 2.111493 2.593879 2.769760 13 H 2.186489 2.509913 2.466670 3.538929 3.770015 14 C 2.534565 3.226525 3.206991 3.006692 2.834394 15 H 2.819506 3.565436 3.572705 2.699912 2.342376 16 H 3.503710 4.116024 4.082840 4.079621 3.844822 6 7 8 9 10 6 H 0.000000 7 C 2.111407 0.000000 8 H 2.474191 1.077085 0.000000 9 C 3.202443 1.315962 2.064073 0.000000 10 H 3.566877 2.097503 3.038480 1.072078 0.000000 11 H 4.079425 2.085370 2.392533 1.073519 1.821666 12 C 3.477689 3.327171 4.293642 3.428851 2.892899 13 H 4.300663 4.299850 5.306507 4.250096 3.521850 14 C 4.045591 3.418046 4.228823 3.499753 3.149831 15 H 3.762464 2.869138 3.486633 3.132973 3.118315 16 H 5.113359 4.415254 5.195764 4.345159 3.898757 11 12 13 14 15 11 H 0.000000 12 C 4.424340 0.000000 13 H 5.217859 1.077130 0.000000 14 C 4.340314 1.315702 2.065175 0.000000 15 H 3.874777 2.096225 3.038592 1.072094 0.000000 16 H 5.078256 2.085291 2.394607 1.073465 1.822509 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 0.578253 1.024230 0.510248 2 1 0 0.171871 0.965519 1.515931 3 1 0 1.083020 1.985493 0.445260 4 6 0 -0.572420 1.023561 -0.512019 5 1 0 -0.160705 0.964136 -1.516289 6 1 0 -1.075861 1.985873 -0.451171 7 6 0 -1.626571 -0.049489 -0.341354 8 1 0 -2.430309 0.005726 -1.056244 9 6 0 -1.657872 -0.990200 0.578341 10 1 0 -0.879629 -1.112208 1.305530 11 1 0 -2.466437 -1.694724 0.626425 12 6 0 1.630877 -0.050770 0.336215 13 1 0 2.445667 0.016506 1.037500 14 6 0 1.647646 -1.003256 -0.571288 15 1 0 0.857377 -1.132608 -1.284119 16 1 0 2.455528 -1.708173 -0.623682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2851949 2.6097166 2.1731327 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 223.9157451834 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= 7.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000976 0.002109 0.000585 Ang= 0.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723765. 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) = -231.687706520 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.000224793 0.000173000 0.000146085 2 1 -0.000135299 -0.000267944 0.000058725 3 1 -0.000097525 -0.000013310 -0.000078732 4 6 0.000750046 -0.000156988 -0.000113616 5 1 -0.000319662 -0.000081190 -0.000088759 6 1 -0.000042732 -0.000035778 0.000050405 7 6 -0.000725980 0.000176433 0.000043747 8 1 0.000075566 -0.000158194 -0.000109106 9 6 0.000055593 0.000150485 0.000091065 10 1 -0.000004988 -0.000197358 -0.000015898 11 1 0.000027680 -0.000072674 0.000066379 12 6 0.000159125 0.000064832 -0.000194873 13 1 -0.000019616 0.000131216 0.000089504 14 6 -0.000007968 -0.000035641 0.000168776 15 1 0.000069739 0.000267403 -0.000073305 16 1 -0.000008770 0.000055709 -0.000040398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750046 RMS 0.000195234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000761178 RMS 0.000216920 Search for a local minimum. Step number 17 out of a maximum of 76 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 13 14 15 16 17 DE= -2.84D-05 DEPred=-2.21D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 1.5238D+00 1.2972D-01 Trust test= 1.28D+00 RLast= 4.32D-02 DXMaxT set to 9.06D-01 ITU= 1 1 1 1 1 0 -1 1 1 0 -1 1 0 1 0 0 0 Eigenvalues --- 0.00224 0.00609 0.01318 0.01741 0.02138 Eigenvalues --- 0.03124 0.03213 0.03285 0.04088 0.05158 Eigenvalues --- 0.05604 0.06309 0.06571 0.09486 0.11053 Eigenvalues --- 0.13846 0.15775 0.15874 0.15972 0.16004 Eigenvalues --- 0.16093 0.16273 0.16604 0.20785 0.22559 Eigenvalues --- 0.24828 0.27442 0.33254 0.34465 0.34948 Eigenvalues --- 0.35393 0.35689 0.36259 0.36397 0.36415 Eigenvalues --- 0.36803 0.36831 0.36888 0.41196 0.48300 Eigenvalues --- 0.63031 0.63697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.56098142D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29987 -0.07910 -0.36686 0.05450 0.09159 Iteration 1 RMS(Cart)= 0.00791347 RMS(Int)= 0.00002111 Iteration 2 RMS(Cart)= 0.00003224 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05276 0.00016 0.00020 0.00018 0.00038 2.05314 R2 2.05541 -0.00002 -0.00050 0.00039 -0.00011 2.05530 R3 2.90863 0.00013 0.00147 -0.00018 0.00128 2.90992 R4 2.86213 0.00047 0.00099 -0.00040 0.00059 2.86271 R5 2.05416 -0.00033 -0.00095 -0.00001 -0.00096 2.05320 R6 2.05555 0.00001 0.00007 -0.00016 -0.00010 2.05545 R7 2.86080 0.00050 0.00081 0.00025 0.00106 2.86186 R8 2.03540 0.00002 -0.00017 0.00026 0.00009 2.03549 R9 2.48681 -0.00014 0.00015 -0.00035 -0.00020 2.48661 R10 2.02593 -0.00011 -0.00022 0.00008 -0.00014 2.02579 R11 2.02866 0.00004 0.00004 0.00006 0.00009 2.02875 R12 2.03548 0.00000 0.00034 -0.00026 0.00008 2.03556 R13 2.48632 0.00019 0.00014 0.00008 0.00021 2.48653 R14 2.02596 -0.00019 0.00009 -0.00035 -0.00025 2.02571 R15 2.02855 0.00005 -0.00012 0.00025 0.00013 2.02868 A1 1.85115 0.00009 -0.00107 0.00046 -0.00061 1.85054 A2 1.90500 0.00001 0.00203 -0.00170 0.00033 1.90534 A3 1.88351 -0.00001 0.00031 0.00071 0.00102 1.88453 A4 1.87327 -0.00039 -0.00107 0.00123 0.00016 1.87342 A5 2.02968 0.00076 0.00028 0.00105 0.00134 2.03101 A6 1.90760 0.00002 0.00014 0.00122 0.00136 1.90896 A7 1.88438 0.00003 -0.00061 0.00079 0.00018 1.88456 A8 2.03309 0.00008 -0.00049 -0.00105 -0.00154 2.03155 A9 1.84975 0.00004 0.00011 0.00067 0.00078 1.85052 A10 1.90619 0.00001 0.00071 -0.00097 -0.00026 1.90593 A11 1.87390 -0.00019 0.00018 -0.00051 -0.00034 1.87357 A12 1.99155 -0.00035 -0.00005 -0.00089 -0.00094 1.99061 A13 2.21685 0.00043 0.00091 0.00008 0.00099 2.21784 A14 2.07460 -0.00008 -0.00086 0.00080 -0.00006 2.07454 A15 2.13902 0.00003 0.00073 -0.00040 0.00032 2.13934 A16 2.11572 -0.00011 -0.00030 -0.00036 -0.00066 2.11506 A17 2.02827 0.00008 -0.00039 0.00078 0.00039 2.02866 A18 1.98951 -0.00014 -0.00019 0.00027 0.00009 1.98959 A19 2.21673 0.00060 0.00128 0.00038 0.00165 2.21838 A20 2.07676 -0.00046 -0.00110 -0.00061 -0.00171 2.07505 A21 2.13715 0.00030 0.00107 0.00054 0.00161 2.13877 A22 2.11607 -0.00020 -0.00080 -0.00024 -0.00104 2.11503 A23 2.02982 -0.00011 -0.00025 -0.00032 -0.00057 2.02925 A24 3.73466 0.00008 -0.00076 0.00117 0.00041 3.73507 A25 4.23475 0.00055 0.00116 0.00136 0.00252 4.23727 D1 1.24865 0.00011 0.00662 0.00509 0.01171 1.26035 D2 -0.75586 0.00004 0.00674 0.00324 0.00999 -0.74587 D3 -2.86438 0.00020 0.00732 0.00400 0.01132 -2.85306 D4 -0.85609 0.00011 0.00758 0.00225 0.00983 -0.84626 D5 -2.86059 0.00004 0.00770 0.00040 0.00811 -2.85249 D6 1.31407 0.00021 0.00828 0.00116 0.00944 1.32352 D7 -1.02262 0.00004 -0.00047 0.00145 0.00097 -1.02165 D8 2.14031 0.00005 0.00000 -0.00079 -0.00080 2.13951 D9 0.97632 -0.00005 -0.00127 0.00178 0.00050 0.97682 D10 -2.14393 -0.00004 -0.00080 -0.00046 -0.00127 -2.14520 D11 3.08652 0.00014 -0.00151 0.00433 0.00283 3.08935 D12 -0.03373 0.00015 -0.00104 0.00209 0.00106 -0.03267 D13 3.10750 -0.00008 -0.01063 -0.00092 -0.01155 3.09594 D14 -0.01333 -0.00002 -0.01093 -0.00013 -0.01106 -0.02438 D15 -1.00481 0.00002 -0.01022 -0.00089 -0.01111 -1.01592 D16 2.15756 0.00008 -0.01051 -0.00010 -0.01061 2.14694 D17 0.99342 -0.00003 -0.00964 -0.00086 -0.01051 0.98291 D18 -2.12740 0.00003 -0.00994 -0.00007 -0.01001 -2.13741 D19 -0.04456 0.00011 0.00266 0.00069 0.00336 -0.04120 D20 3.11766 -0.00004 0.00054 -0.00059 -0.00005 3.11762 D21 3.11868 0.00017 0.00234 0.00154 0.00388 3.12256 D22 -0.00228 0.00002 0.00022 0.00026 0.00048 -0.00180 D23 -0.04260 0.00006 0.00182 0.00025 0.00207 -0.04053 D24 3.11798 0.00000 -0.00005 0.00176 0.00171 3.11968 D25 3.12128 0.00006 0.00231 -0.00210 0.00020 3.12149 D26 -0.00133 0.00001 0.00043 -0.00059 -0.00016 -0.00149 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.026099 0.001800 NO RMS Displacement 0.007920 0.001200 NO Predicted change in Energy=-7.180100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915401 0.976958 0.293292 2 1 0 -0.014534 0.705894 -0.198817 3 1 0 1.707998 0.748303 -0.415520 4 6 0 1.116791 0.088028 1.534427 5 1 0 1.976995 0.442229 2.095752 6 1 0 1.372367 -0.912518 1.192846 7 6 0 -0.068071 -0.042639 2.468519 8 1 0 0.099143 -0.707338 3.299441 9 6 0 -1.241363 0.540729 2.347915 10 1 0 -1.466616 1.225549 1.554524 11 1 0 -2.026135 0.363168 3.058659 12 6 0 0.936612 2.473558 0.526983 13 1 0 0.843252 3.058737 -0.372542 14 6 0 1.074235 3.095288 1.678452 15 1 0 1.153784 2.571818 2.610519 16 1 0 1.095820 4.167256 1.732234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086474 0.000000 3 H 1.087615 1.736627 0.000000 4 C 1.539861 2.160044 2.141911 0.000000 5 H 2.159116 3.049714 2.544116 1.086506 0.000000 6 H 2.141993 2.545482 2.336196 1.087698 1.736708 7 C 2.595844 2.770894 3.478173 1.514430 2.134561 8 H 3.541195 3.774647 4.302120 2.187119 2.509323 9 C 3.010548 2.831649 4.047022 2.535269 3.229724 10 H 2.706752 2.335121 3.766564 2.822827 3.572811 11 H 4.083702 3.843846 5.114879 3.503850 4.118069 12 C 1.514883 2.134502 2.111836 2.595797 2.769427 13 H 2.186857 2.510348 2.467334 3.540688 3.771467 14 C 2.535984 3.227810 3.208537 3.011008 2.833343 15 H 2.823110 3.569175 3.576209 2.707131 2.340472 16 H 3.504440 4.116171 4.083729 4.084075 3.845054 6 7 8 9 10 6 H 0.000000 7 C 2.111609 0.000000 8 H 2.470008 1.077134 0.000000 9 C 3.205885 1.315856 2.063984 0.000000 10 H 3.572390 2.097526 3.038485 1.072002 0.000000 11 H 4.081476 2.084936 2.391813 1.073569 1.821863 12 C 3.478328 3.333196 4.301857 3.434414 2.896355 13 H 4.301310 4.303565 5.312295 4.252867 3.522734 14 C 4.048110 3.431567 4.247161 3.512256 3.157088 15 H 3.768046 2.889374 3.512798 3.151351 3.129547 16 H 5.115810 4.429444 5.216433 4.358117 3.905291 11 12 13 14 15 11 H 0.000000 12 C 4.431816 0.000000 13 H 5.222319 1.077171 0.000000 14 C 4.356804 1.315815 2.064284 0.000000 15 H 3.897544 2.097127 3.038450 1.071960 0.000000 16 H 5.096772 2.084847 2.392213 1.073534 1.822132 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 0.574330 1.021896 0.512623 2 1 0 0.162929 0.956881 1.516092 3 1 0 1.075371 1.985526 0.455331 4 6 0 -0.573960 1.021594 -0.513341 5 1 0 -0.161156 0.957912 -1.516354 6 1 0 -1.075847 1.984859 -0.455753 7 6 0 -1.630832 -0.049265 -0.340771 8 1 0 -2.438473 0.012518 -1.050783 9 6 0 -1.660735 -0.994052 0.574631 10 1 0 -0.880754 -1.120715 1.299044 11 1 0 -2.472021 -1.695480 0.623250 12 6 0 1.632405 -0.048172 0.338548 13 1 0 2.443030 0.018345 1.044777 14 6 0 1.659001 -0.997461 -0.572227 15 1 0 0.875087 -1.128583 -1.291520 16 1 0 2.470575 -1.698501 -0.620865 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2949262 2.5971861 2.1666943 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 223.7819231921 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000974 0.000789 -0.001027 Ang= -0.19 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=4723737. 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) = -231.687715327 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 0.000164998 -0.000013128 0.000245941 2 1 -0.000008886 -0.000065383 0.000033533 3 1 0.000007145 0.000005230 -0.000006887 4 6 0.000095959 0.000063217 -0.000341761 5 1 -0.000015743 0.000001277 0.000005391 6 1 -0.000015282 0.000007812 0.000032529 7 6 -0.000273504 0.000033259 0.000028169 8 1 0.000074095 -0.000013557 -0.000023144 9 6 -0.000066351 -0.000006148 0.000005747 10 1 0.000034232 -0.000022935 0.000033524 11 1 0.000029111 0.000005085 0.000030659 12 6 -0.000054333 -0.000007254 -0.000066052 13 1 0.000012817 0.000003075 0.000019171 14 6 -0.000041486 -0.000051491 0.000010775 15 1 0.000029801 0.000045133 -0.000002363 16 1 0.000027425 0.000015807 -0.000005231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341761 RMS 0.000083355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241724 RMS 0.000062769 Search for a local minimum. Step number 18 out of a maximum of 76 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 13 14 15 16 17 18 DE= -8.81D-06 DEPred=-7.18D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 1.5238D+00 1.1212D-01 Trust test= 1.23D+00 RLast= 3.74D-02 DXMaxT set to 9.06D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 0 -1 1 0 1 0 0 0 Eigenvalues --- 0.00211 0.00601 0.01363 0.01791 0.02176 Eigenvalues --- 0.03117 0.03290 0.03300 0.04115 0.05182 Eigenvalues --- 0.05746 0.06361 0.06649 0.09499 0.10906 Eigenvalues --- 0.13648 0.15261 0.15803 0.15874 0.15999 Eigenvalues --- 0.16034 0.16098 0.16540 0.20144 0.22427 Eigenvalues --- 0.24822 0.27818 0.33141 0.33663 0.34992 Eigenvalues --- 0.35361 0.35834 0.36223 0.36401 0.36439 Eigenvalues --- 0.36790 0.36826 0.36849 0.41539 0.43441 Eigenvalues --- 0.63078 0.63621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.45245722D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00655 0.10439 -0.21924 0.04401 0.06429 Iteration 1 RMS(Cart)= 0.00171550 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05314 0.00001 0.00009 0.00005 0.00014 2.05327 R2 2.05530 0.00001 -0.00006 0.00006 0.00000 2.05529 R3 2.90992 -0.00024 0.00005 -0.00073 -0.00068 2.90923 R4 2.86271 0.00000 0.00018 -0.00017 0.00002 2.86273 R5 2.05320 -0.00001 -0.00024 0.00018 -0.00006 2.05314 R6 2.05545 -0.00002 0.00001 -0.00007 -0.00006 2.05539 R7 2.86186 0.00020 0.00047 0.00018 0.00065 2.86251 R8 2.03549 0.00000 -0.00002 0.00004 0.00002 2.03551 R9 2.48661 -0.00001 -0.00002 -0.00002 -0.00004 2.48657 R10 2.02579 -0.00005 -0.00012 0.00001 -0.00011 2.02568 R11 2.02875 0.00000 0.00003 -0.00003 0.00000 2.02875 R12 2.03556 -0.00002 0.00005 -0.00007 -0.00002 2.03553 R13 2.48653 0.00001 0.00005 -0.00001 0.00004 2.48657 R14 2.02571 -0.00002 0.00001 -0.00007 -0.00006 2.02565 R15 2.02868 0.00002 0.00001 0.00005 0.00006 2.02874 A1 1.85054 0.00002 -0.00014 -0.00009 -0.00023 1.85031 A2 1.90534 0.00001 0.00046 -0.00004 0.00042 1.90576 A3 1.88453 -0.00001 0.00025 -0.00018 0.00008 1.88460 A4 1.87342 -0.00008 -0.00033 0.00031 -0.00001 1.87341 A5 2.03101 0.00017 0.00032 0.00027 0.00059 2.03161 A6 1.90896 -0.00002 0.00016 0.00029 0.00044 1.90941 A7 1.88456 -0.00001 0.00011 -0.00010 0.00001 1.88456 A8 2.03155 0.00011 0.00028 -0.00001 0.00027 2.03182 A9 1.85052 0.00001 -0.00003 0.00002 -0.00001 1.85051 A10 1.90593 -0.00004 -0.00026 -0.00015 -0.00041 1.90552 A11 1.87357 -0.00005 -0.00029 -0.00005 -0.00034 1.87323 A12 1.99061 -0.00017 -0.00044 -0.00056 -0.00100 1.98961 A13 2.21784 0.00018 0.00052 0.00028 0.00080 2.21864 A14 2.07454 -0.00001 -0.00007 0.00029 0.00022 2.07476 A15 2.13934 -0.00001 0.00010 -0.00019 -0.00009 2.13925 A16 2.11506 -0.00003 -0.00021 0.00000 -0.00021 2.11486 A17 2.02866 0.00003 0.00011 0.00017 0.00028 2.02894 A18 1.98959 -0.00001 0.00012 -0.00011 0.00002 1.98961 A19 2.21838 0.00006 0.00010 0.00014 0.00024 2.21862 A20 2.07505 -0.00004 -0.00023 -0.00005 -0.00027 2.07477 A21 2.13877 0.00006 0.00035 0.00006 0.00041 2.13917 A22 2.11503 -0.00003 -0.00028 0.00005 -0.00024 2.11479 A23 2.02925 -0.00003 -0.00007 -0.00008 -0.00015 2.02910 A24 3.73507 0.00001 0.00012 -0.00027 -0.00016 3.73491 A25 4.23727 0.00014 0.00066 0.00047 0.00113 4.23840 D1 1.26035 0.00000 0.00009 -0.00002 0.00007 1.26042 D2 -0.74587 0.00000 -0.00002 -0.00014 -0.00016 -0.74603 D3 -2.85306 0.00001 0.00009 0.00001 0.00009 -2.85296 D4 -0.84626 -0.00001 0.00010 -0.00047 -0.00038 -0.84663 D5 -2.85249 -0.00001 -0.00001 -0.00059 -0.00060 -2.85309 D6 1.32352 0.00000 0.00010 -0.00045 -0.00035 1.32317 D7 -1.02165 -0.00001 0.00011 0.00065 0.00076 -1.02089 D8 2.13951 0.00001 0.00027 0.00165 0.00192 2.14143 D9 0.97682 -0.00002 0.00001 0.00068 0.00069 0.97752 D10 -2.14520 0.00000 0.00017 0.00168 0.00185 -2.14335 D11 3.08935 0.00003 0.00031 0.00087 0.00118 3.09052 D12 -0.03267 0.00005 0.00046 0.00187 0.00233 -0.03034 D13 3.09594 0.00000 -0.00239 0.00056 -0.00183 3.09411 D14 -0.02438 -0.00002 -0.00292 0.00024 -0.00268 -0.02706 D15 -1.01592 0.00002 -0.00218 0.00081 -0.00137 -1.01728 D16 2.14694 0.00000 -0.00271 0.00049 -0.00222 2.14473 D17 0.98291 -0.00002 -0.00249 0.00074 -0.00176 0.98115 D18 -2.13741 -0.00003 -0.00302 0.00041 -0.00261 -2.14002 D19 -0.04120 0.00000 0.00096 -0.00078 0.00017 -0.04103 D20 3.11762 0.00004 0.00057 0.00064 0.00121 3.11883 D21 3.12256 -0.00002 0.00041 -0.00111 -0.00070 3.12186 D22 -0.00180 0.00002 0.00002 0.00032 0.00033 -0.00147 D23 -0.04053 0.00001 -0.00039 0.00064 0.00025 -0.04028 D24 3.11968 -0.00003 -0.00021 -0.00105 -0.00125 3.11843 D25 3.12149 0.00003 -0.00023 0.00168 0.00145 3.12294 D26 -0.00149 -0.00001 -0.00005 0.00000 -0.00005 -0.00154 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.005366 0.001800 NO RMS Displacement 0.001717 0.001200 NO Predicted change in Energy=-7.413136D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916224 0.976954 0.293514 2 1 0 -0.013023 0.704543 -0.199310 3 1 0 1.709535 0.748788 -0.414653 4 6 0 1.116659 0.087968 1.534316 5 1 0 1.976082 0.441969 2.096896 6 1 0 1.372706 -0.912421 1.192732 7 6 0 -0.069144 -0.043689 2.467634 8 1 0 0.098144 -0.710178 3.297122 9 6 0 -1.242015 0.540819 2.348695 10 1 0 -1.466784 1.227787 1.557105 11 1 0 -2.026374 0.362587 3.059726 12 6 0 0.936019 2.473639 0.526833 13 1 0 0.842160 3.058513 -0.372824 14 6 0 1.074181 3.096081 1.677878 15 1 0 1.155598 2.573534 2.610267 16 1 0 1.095710 4.168125 1.730754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086546 0.000000 3 H 1.087613 1.736530 0.000000 4 C 1.539500 2.159121 2.141650 0.000000 5 H 2.159097 3.049270 2.544222 1.086472 0.000000 6 H 2.141660 2.544130 2.335970 1.087666 1.736649 7 C 2.596047 2.770486 3.478405 1.514776 2.134540 8 H 3.540810 3.773437 4.301446 2.186755 2.508912 9 C 3.011972 2.833647 4.048579 2.536066 3.229446 10 H 2.708931 2.339273 3.769121 2.823807 3.572424 11 H 4.085126 3.846015 5.116393 3.504418 4.117402 12 C 1.514892 2.134868 2.111832 2.595974 2.770292 13 H 2.186866 2.510502 2.467574 3.540717 3.772480 14 C 2.536161 3.228823 3.208137 3.011836 2.834309 15 H 2.823777 3.571067 3.575848 2.708732 2.341007 16 H 3.504490 4.117139 4.083065 4.084937 3.846213 6 7 8 9 10 6 H 0.000000 7 C 2.111636 0.000000 8 H 2.468577 1.077146 0.000000 9 C 3.207012 1.315835 2.064105 0.000000 10 H 3.574348 2.097406 3.038481 1.071942 0.000000 11 H 4.082286 2.084798 2.391810 1.073569 1.821971 12 C 3.478436 3.333767 4.302700 3.434939 2.896044 13 H 4.301251 4.303759 5.312730 4.253144 3.522416 14 C 4.048774 3.433520 4.249965 3.513420 3.156203 15 H 3.769406 2.893128 3.517491 3.154187 3.130028 16 H 5.116458 4.431620 5.219817 4.359376 3.904116 11 12 13 14 15 11 H 0.000000 12 C 4.432590 0.000000 13 H 5.222921 1.077159 0.000000 14 C 4.358318 1.315837 2.064128 0.000000 15 H 3.900672 2.097354 3.038467 1.071930 0.000000 16 H 5.098597 2.084757 2.391771 1.073564 1.822046 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 0.574472 1.022023 0.512411 2 1 0 0.162550 0.957954 1.515804 3 1 0 1.075815 1.985476 0.454824 4 6 0 -0.574018 1.021917 -0.512787 5 1 0 -0.162152 0.957931 -1.516129 6 1 0 -1.075694 1.985243 -0.454989 7 6 0 -1.631624 -0.048640 -0.339809 8 1 0 -2.439889 0.015449 -1.048924 9 6 0 -1.661198 -0.995405 0.573527 10 1 0 -0.880223 -1.124512 1.296347 11 1 0 -2.472862 -1.696468 0.621109 12 6 0 1.632290 -0.048429 0.339062 13 1 0 2.442417 0.017742 1.045877 14 6 0 1.660099 -0.997075 -0.572379 15 1 0 0.877706 -1.127590 -1.293392 16 1 0 2.472204 -1.697570 -0.620672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944811 2.5961654 2.1652468 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 223.7580405843 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000291 0.000049 -0.000058 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716028 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 0.000007999 -0.000024573 0.000102989 2 1 0.000001975 0.000039341 0.000018854 3 1 0.000027431 0.000024687 -0.000007395 4 6 -0.000042366 0.000006344 -0.000108038 5 1 0.000013286 0.000019589 0.000013541 6 1 -0.000000024 -0.000002271 0.000017623 7 6 -0.000024686 0.000013836 0.000018054 8 1 0.000004458 -0.000013732 -0.000007183 9 6 0.000021874 0.000028321 0.000024622 10 1 0.000004972 -0.000009787 -0.000021128 11 1 0.000002420 -0.000012103 -0.000007075 12 6 0.000003532 -0.000030803 -0.000034649 13 1 -0.000031711 -0.000010806 0.000004797 14 6 0.000048338 -0.000021265 -0.000031907 15 1 -0.000025657 -0.000005696 0.000010758 16 1 -0.000011841 -0.000001083 0.000006137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108038 RMS 0.000029336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076132 RMS 0.000020016 Search for a local minimum. Step number 19 out of a maximum of 76 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 13 14 15 16 17 18 19 DE= -7.01D-07 DEPred=-7.41D-07 R= 9.46D-01 Trust test= 9.46D-01 RLast= 7.36D-03 DXMaxT set to 9.06D-01 ITU= 0 1 1 1 1 1 1 0 -1 1 1 0 -1 1 0 1 0 0 0 Eigenvalues --- 0.00224 0.00549 0.01321 0.01862 0.02147 Eigenvalues --- 0.03114 0.03288 0.03607 0.04250 0.05149 Eigenvalues --- 0.05624 0.06373 0.06731 0.09490 0.10514 Eigenvalues --- 0.13790 0.15282 0.15798 0.15944 0.16002 Eigenvalues --- 0.16034 0.16102 0.16534 0.21168 0.22284 Eigenvalues --- 0.26079 0.28036 0.32540 0.33519 0.34897 Eigenvalues --- 0.35378 0.35923 0.36225 0.36396 0.36441 Eigenvalues --- 0.36799 0.36838 0.37017 0.39256 0.45892 Eigenvalues --- 0.63095 0.63947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.55693494D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87651 0.17801 -0.07909 -0.00869 0.03326 Iteration 1 RMS(Cart)= 0.00052627 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05327 -0.00002 0.00001 -0.00001 0.00000 2.05327 R2 2.05529 0.00002 0.00000 0.00004 0.00004 2.05533 R3 2.90923 -0.00008 -0.00001 -0.00018 -0.00018 2.90905 R4 2.86273 -0.00008 0.00002 -0.00014 -0.00012 2.86261 R5 2.05314 0.00002 -0.00002 0.00007 0.00005 2.05318 R6 2.05539 0.00000 0.00000 -0.00002 -0.00002 2.05537 R7 2.86251 0.00000 0.00002 0.00007 0.00008 2.86259 R8 2.03551 0.00000 0.00001 0.00000 0.00001 2.03552 R9 2.48657 -0.00002 -0.00001 -0.00001 -0.00002 2.48654 R10 2.02568 0.00001 0.00001 -0.00001 0.00000 2.02568 R11 2.02875 0.00000 0.00001 -0.00002 -0.00001 2.02874 R12 2.03553 -0.00001 -0.00001 0.00000 -0.00001 2.03553 R13 2.48657 -0.00003 0.00001 -0.00003 -0.00001 2.48656 R14 2.02565 0.00001 -0.00001 0.00003 0.00002 2.02567 R15 2.02874 0.00000 0.00001 -0.00001 0.00000 2.02874 A1 1.85031 0.00002 0.00006 0.00000 0.00006 1.85037 A2 1.90576 -0.00004 -0.00007 -0.00014 -0.00021 1.90555 A3 1.88460 0.00000 0.00003 0.00011 0.00015 1.88475 A4 1.87341 -0.00001 0.00002 -0.00004 -0.00002 1.87339 A5 2.03161 0.00003 0.00007 0.00006 0.00013 2.03174 A6 1.90941 0.00000 0.00007 -0.00001 0.00006 1.90947 A7 1.88456 0.00002 0.00011 0.00006 0.00018 1.88474 A8 2.03182 -0.00002 -0.00010 0.00009 -0.00001 2.03181 A9 1.85051 0.00000 0.00004 -0.00007 -0.00004 1.85048 A10 1.90552 0.00000 -0.00009 -0.00001 -0.00010 1.90542 A11 1.87323 0.00000 -0.00002 -0.00007 -0.00008 1.87315 A12 1.98961 0.00001 0.00000 -0.00008 -0.00008 1.98953 A13 2.21864 -0.00003 -0.00007 0.00003 -0.00004 2.21860 A14 2.07476 0.00002 0.00007 0.00005 0.00012 2.07488 A15 2.13925 -0.00001 -0.00004 -0.00006 -0.00009 2.13916 A16 2.11486 0.00000 -0.00002 0.00002 0.00000 2.11486 A17 2.02894 0.00001 0.00006 0.00004 0.00010 2.02904 A18 1.98961 0.00001 0.00005 -0.00002 0.00003 1.98964 A19 2.21862 -0.00003 -0.00002 -0.00006 -0.00007 2.21855 A20 2.07477 0.00003 -0.00003 0.00008 0.00005 2.07482 A21 2.13917 -0.00001 0.00002 0.00000 0.00002 2.13919 A22 2.11479 0.00001 -0.00002 0.00002 0.00001 2.11480 A23 2.02910 0.00000 -0.00001 -0.00002 -0.00003 2.02907 A24 3.73491 0.00002 0.00010 0.00011 0.00021 3.73512 A25 4.23840 -0.00002 0.00008 -0.00006 0.00002 4.23842 D1 1.26042 0.00001 0.00034 -0.00029 0.00005 1.26047 D2 -0.74603 0.00000 0.00020 -0.00023 -0.00003 -0.74606 D3 -2.85296 -0.00001 0.00020 -0.00025 -0.00005 -2.85301 D4 -0.84663 0.00000 0.00025 -0.00036 -0.00012 -0.84675 D5 -2.85309 -0.00001 0.00010 -0.00030 -0.00020 -2.85328 D6 1.32317 -0.00001 0.00011 -0.00032 -0.00022 1.32295 D7 -1.02089 0.00001 -0.00008 0.00097 0.00089 -1.02000 D8 2.14143 0.00000 -0.00039 0.00090 0.00051 2.14194 D9 0.97752 0.00001 -0.00003 0.00088 0.00084 0.97836 D10 -2.14335 -0.00001 -0.00034 0.00080 0.00047 -2.14288 D11 3.09052 0.00002 0.00007 0.00103 0.00110 3.09163 D12 -0.03034 0.00001 -0.00023 0.00096 0.00073 -0.02962 D13 3.09411 0.00000 -0.00107 0.00020 -0.00087 3.09325 D14 -0.02706 0.00001 -0.00105 0.00032 -0.00073 -0.02780 D15 -1.01728 -0.00001 -0.00113 0.00024 -0.00088 -1.01817 D16 2.14473 -0.00001 -0.00111 0.00036 -0.00075 2.14398 D17 0.98115 -0.00001 -0.00114 0.00012 -0.00102 0.98013 D18 -2.14002 -0.00001 -0.00112 0.00023 -0.00089 -2.14091 D19 -0.04103 0.00001 0.00011 0.00024 0.00034 -0.04069 D20 3.11883 -0.00001 -0.00002 -0.00025 -0.00027 3.11856 D21 3.12186 0.00002 0.00013 0.00036 0.00048 3.12234 D22 -0.00147 -0.00001 0.00000 -0.00013 -0.00013 -0.00159 D23 -0.04028 -0.00002 -0.00012 -0.00015 -0.00027 -0.04055 D24 3.11843 0.00002 0.00033 0.00011 0.00044 3.11887 D25 3.12294 -0.00003 -0.00044 -0.00022 -0.00066 3.12228 D26 -0.00154 0.00001 0.00001 0.00004 0.00004 -0.00149 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002176 0.001800 NO RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-9.103965D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916446 0.976871 0.293614 2 1 0 -0.012773 0.704400 -0.199225 3 1 0 1.709839 0.748877 -0.414549 4 6 0 1.116734 0.087925 1.534349 5 1 0 1.976024 0.441965 2.097157 6 1 0 1.372882 -0.912492 1.192966 7 6 0 -0.069233 -0.043772 2.467525 8 1 0 0.097740 -0.710938 3.296537 9 6 0 -1.241815 0.541327 2.348795 10 1 0 -1.466198 1.228604 1.557364 11 1 0 -2.026408 0.362853 3.059498 12 6 0 0.935845 2.473517 0.526805 13 1 0 0.841009 3.058315 -0.372794 14 6 0 1.074335 3.096004 1.677778 15 1 0 1.156112 2.573504 2.610173 16 1 0 1.095140 4.168061 1.730692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086545 0.000000 3 H 1.087635 1.736588 0.000000 4 C 1.539403 2.158960 2.141690 0.000000 5 H 2.159073 3.049190 2.544350 1.086497 0.000000 6 H 2.141696 2.544126 2.336192 1.087653 1.736634 7 C 2.595990 2.770290 3.478468 1.514820 2.134523 8 H 3.540695 3.773029 4.301405 2.186741 2.509113 9 C 3.011903 2.833646 4.048631 2.536070 3.229192 10 H 2.708768 2.339410 3.769057 2.823689 3.571984 11 H 4.085036 3.845863 5.116401 3.504427 4.117259 12 C 1.514828 2.134660 2.111776 2.595942 2.770412 13 H 2.186824 2.509977 2.467816 3.540683 3.772825 14 C 2.536052 3.228733 3.207912 3.011795 2.834227 15 H 2.823672 3.571073 3.575587 2.708699 2.340705 16 H 3.504400 4.116917 4.082981 4.084914 3.846302 6 7 8 9 10 6 H 0.000000 7 C 2.111604 0.000000 8 H 2.468121 1.077149 0.000000 9 C 3.207207 1.315822 2.064168 0.000000 10 H 3.574557 2.097343 3.038495 1.071943 0.000000 11 H 4.082355 2.084781 2.391907 1.073563 1.822023 12 C 3.478481 3.333665 4.302859 3.434416 2.895111 13 H 4.301373 4.303359 5.312599 4.252109 3.520874 14 C 4.048730 3.433605 4.250521 3.513003 3.155311 15 H 3.769302 2.893433 3.518353 3.154064 3.129485 16 H 5.116474 4.431503 5.220279 4.358510 3.902679 11 12 13 14 15 11 H 0.000000 12 C 4.432198 0.000000 13 H 5.221899 1.077154 0.000000 14 C 4.358196 1.315830 2.064147 0.000000 15 H 3.900937 2.097365 3.038490 1.071940 0.000000 16 H 5.097980 2.084754 2.391813 1.073564 1.822036 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 0.574421 1.022041 0.512400 2 1 0 0.162534 0.957798 1.515795 3 1 0 1.075885 1.985462 0.454932 4 6 0 -0.574136 1.022036 -0.512579 5 1 0 -0.162459 0.958064 -1.516026 6 1 0 -1.075920 1.985290 -0.454756 7 6 0 -1.631725 -0.048593 -0.339554 8 1 0 -2.440487 0.016134 -1.048050 9 6 0 -1.660710 -0.995891 0.573229 10 1 0 -0.879342 -1.125192 1.295591 11 1 0 -2.472485 -1.696795 0.621103 12 6 0 1.632124 -0.048446 0.339126 13 1 0 2.441760 0.017092 1.046554 14 6 0 1.660138 -0.996704 -0.572701 15 1 0 0.877906 -1.126936 -1.293955 16 1 0 2.471935 -1.697575 -0.620712 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943680 2.5965489 2.1653965 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 223.7632557688 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000115 -0.000029 -0.000044 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716128 A.U. after 8 cycles NFock= 8 Conv=0.29D-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 -0.000010962 -0.000031616 0.000036560 2 1 0.000007515 0.000025280 0.000003917 3 1 0.000015574 0.000013899 0.000003578 4 6 -0.000025782 0.000004354 -0.000027228 5 1 0.000008133 0.000014656 0.000002670 6 1 0.000002378 -0.000000301 -0.000002487 7 6 0.000007378 0.000001024 -0.000000639 8 1 -0.000001951 0.000002515 0.000001641 9 6 0.000002981 -0.000008633 -0.000004563 10 1 0.000001493 0.000005885 -0.000001247 11 1 0.000000915 0.000002688 0.000000775 12 6 -0.000006253 -0.000013083 -0.000003250 13 1 -0.000007412 -0.000008849 0.000001370 14 6 -0.000000030 -0.000002698 -0.000015223 15 1 0.000000592 -0.000005070 0.000000066 16 1 0.000005430 -0.000000052 0.000004061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036560 RMS 0.000011391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038440 RMS 0.000009196 Search for a local minimum. Step number 20 out of a maximum of 76 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 13 14 15 16 17 18 19 20 DE= -9.96D-08 DEPred=-9.10D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.12D-03 DXMaxT set to 9.06D-01 ITU= 0 0 1 1 1 1 1 1 0 -1 1 1 0 -1 1 0 1 0 0 0 Eigenvalues --- 0.00227 0.00423 0.01359 0.01904 0.02187 Eigenvalues --- 0.03129 0.03283 0.03965 0.04758 0.05210 Eigenvalues --- 0.05654 0.06371 0.06658 0.09394 0.11163 Eigenvalues --- 0.13825 0.15660 0.15845 0.15925 0.16028 Eigenvalues --- 0.16103 0.16160 0.16274 0.20830 0.22352 Eigenvalues --- 0.25874 0.28183 0.31138 0.33632 0.34624 Eigenvalues --- 0.35391 0.35778 0.36230 0.36394 0.36411 Eigenvalues --- 0.36789 0.36834 0.37069 0.37351 0.43964 Eigenvalues --- 0.63016 0.63446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.19750962D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24270 -0.20859 -0.04994 0.01280 0.00304 Iteration 1 RMS(Cart)= 0.00042986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05327 -0.00001 0.00000 -0.00001 -0.00001 2.05326 R2 2.05533 0.00001 0.00001 0.00002 0.00003 2.05536 R3 2.90905 -0.00004 -0.00010 -0.00004 -0.00013 2.90892 R4 2.86261 -0.00003 -0.00004 -0.00001 -0.00006 2.86255 R5 2.05318 0.00001 0.00003 0.00001 0.00004 2.05322 R6 2.05537 0.00000 -0.00001 0.00000 0.00000 2.05536 R7 2.86259 -0.00001 0.00002 -0.00002 0.00000 2.86259 R8 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R9 2.48654 0.00000 0.00000 -0.00001 -0.00001 2.48653 R10 2.02568 0.00000 0.00000 0.00001 0.00001 2.02569 R11 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R12 2.03553 -0.00001 -0.00001 -0.00001 -0.00001 2.03551 R13 2.48656 -0.00001 -0.00001 0.00000 -0.00001 2.48655 R14 2.02567 0.00000 0.00001 0.00000 0.00000 2.02568 R15 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 A1 1.85037 0.00001 0.00002 0.00003 0.00005 1.85043 A2 1.90555 -0.00002 -0.00005 -0.00007 -0.00012 1.90543 A3 1.88475 0.00000 0.00002 0.00005 0.00007 1.88482 A4 1.87339 -0.00001 0.00000 -0.00007 -0.00007 1.87332 A5 2.03174 0.00000 0.00003 0.00001 0.00004 2.03178 A6 1.90947 -0.00001 0.00001 0.00000 0.00001 1.90947 A7 1.88474 0.00000 0.00005 0.00002 0.00007 1.88481 A8 2.03181 -0.00001 0.00003 -0.00006 -0.00003 2.03178 A9 1.85048 0.00000 -0.00002 0.00002 0.00000 1.85047 A10 1.90542 0.00000 -0.00004 -0.00001 -0.00005 1.90537 A11 1.87315 0.00001 -0.00003 0.00004 0.00001 1.87316 A12 1.98953 0.00001 -0.00004 0.00004 0.00001 1.98954 A13 2.21860 -0.00001 -0.00001 -0.00005 -0.00006 2.21854 A14 2.07488 0.00000 0.00004 0.00001 0.00005 2.07493 A15 2.13916 0.00000 -0.00004 -0.00001 -0.00004 2.13912 A16 2.11486 0.00000 0.00000 0.00000 0.00001 2.11487 A17 2.02904 0.00000 0.00003 0.00000 0.00003 2.02907 A18 1.98964 0.00000 0.00001 -0.00002 -0.00001 1.98963 A19 2.21855 -0.00001 -0.00004 0.00002 -0.00003 2.21853 A20 2.07482 0.00001 0.00003 0.00000 0.00004 2.07486 A21 2.13919 -0.00001 -0.00001 -0.00002 -0.00003 2.13916 A22 2.11480 0.00001 0.00001 0.00004 0.00005 2.11485 A23 2.02907 0.00000 0.00000 -0.00002 -0.00002 2.02905 A24 3.73512 0.00001 0.00004 0.00008 0.00012 3.73524 A25 4.23842 -0.00002 0.00000 -0.00010 -0.00010 4.23832 D1 1.26047 0.00000 -0.00018 -0.00006 -0.00024 1.26024 D2 -0.74606 0.00000 -0.00018 -0.00009 -0.00027 -0.74633 D3 -2.85301 -0.00001 -0.00020 -0.00012 -0.00032 -2.85333 D4 -0.84675 0.00000 -0.00021 -0.00001 -0.00022 -0.84697 D5 -2.85328 0.00000 -0.00021 -0.00005 -0.00026 -2.85355 D6 1.32295 0.00000 -0.00023 -0.00007 -0.00031 1.32264 D7 -1.02000 0.00001 0.00021 0.00069 0.00090 -1.01911 D8 2.14194 0.00001 0.00019 0.00074 0.00093 2.14287 D9 0.97836 0.00000 0.00021 0.00065 0.00086 0.97922 D10 -2.14288 0.00001 0.00019 0.00071 0.00090 -2.14199 D11 3.09163 0.00000 0.00026 0.00067 0.00093 3.09255 D12 -0.02962 0.00000 0.00023 0.00073 0.00096 -0.02866 D13 3.09325 0.00000 -0.00014 0.00008 -0.00005 3.09319 D14 -0.02780 0.00000 -0.00014 0.00002 -0.00012 -0.02792 D15 -1.01817 -0.00001 -0.00014 0.00003 -0.00011 -1.01828 D16 2.14398 -0.00001 -0.00014 -0.00004 -0.00018 2.14379 D17 0.98013 0.00000 -0.00019 0.00006 -0.00013 0.98000 D18 -2.14091 0.00000 -0.00020 0.00000 -0.00020 -2.14111 D19 -0.04069 0.00000 0.00003 -0.00005 -0.00002 -0.04070 D20 3.11856 0.00000 -0.00003 0.00013 0.00011 3.11866 D21 3.12234 0.00000 0.00003 -0.00012 -0.00009 3.12225 D22 -0.00159 0.00000 -0.00003 0.00006 0.00003 -0.00156 D23 -0.04055 0.00000 -0.00009 0.00002 -0.00008 -0.04063 D24 3.11887 -0.00001 0.00003 -0.00015 -0.00012 3.11875 D25 3.12228 0.00000 -0.00012 0.00007 -0.00004 3.12223 D26 -0.00149 0.00000 0.00001 -0.00009 -0.00009 -0.00158 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002287 0.001800 NO RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-2.295903D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916528 0.976806 0.293696 2 1 0 -0.012542 0.704215 -0.199341 3 1 0 1.710144 0.749104 -0.414339 4 6 0 1.116734 0.087898 1.534384 5 1 0 1.975947 0.441998 2.097310 6 1 0 1.372965 -0.912526 1.193086 7 6 0 -0.069318 -0.043784 2.467455 8 1 0 0.097551 -0.710985 3.296460 9 6 0 -1.241812 0.541454 2.348623 10 1 0 -1.465974 1.228822 1.557202 11 1 0 -2.026484 0.363099 3.059264 12 6 0 0.935475 2.473428 0.526888 13 1 0 0.839798 3.058185 -0.372640 14 6 0 1.074522 3.095924 1.677782 15 1 0 1.157097 2.573397 2.610094 16 1 0 1.095046 4.167984 1.730763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086537 0.000000 3 H 1.087652 1.736631 0.000000 4 C 1.539334 2.158915 2.141693 0.000000 5 H 2.159030 3.049172 2.544276 1.086517 0.000000 6 H 2.141685 2.544079 2.336347 1.087652 1.736647 7 C 2.595906 2.770294 3.478489 1.514820 2.134502 8 H 3.540616 3.773002 4.301435 2.186746 2.509124 9 C 3.011759 2.833675 4.048595 2.536027 3.229089 10 H 2.708556 2.339470 3.768929 2.823581 3.571782 11 H 4.084890 3.845885 5.116376 3.504399 4.117163 12 C 1.514798 2.134539 2.111709 2.595892 2.770472 13 H 2.186785 2.509520 2.468015 3.540628 3.773052 14 C 2.536005 3.228865 3.207577 3.011738 2.834060 15 H 2.823593 3.571389 3.575066 2.708595 2.340154 16 H 3.504375 4.117007 4.082714 4.084867 3.846208 6 7 8 9 10 6 H 0.000000 7 C 2.111612 0.000000 8 H 2.468093 1.077150 0.000000 9 C 3.207239 1.315814 2.064192 0.000000 10 H 3.574566 2.097316 3.038500 1.071948 0.000000 11 H 4.082413 2.084776 2.391954 1.073560 1.822043 12 C 3.478491 3.333431 4.302689 3.433922 2.894399 13 H 4.301432 4.302888 5.312238 4.251154 3.519580 14 C 4.048663 3.433616 4.250547 3.512940 3.155112 15 H 3.769107 2.893799 3.518650 3.154667 3.130010 16 H 5.116436 4.431416 5.220225 4.358254 3.902258 11 12 13 14 15 11 H 0.000000 12 C 4.431661 0.000000 13 H 5.220827 1.077147 0.000000 14 C 4.358103 1.315825 2.064159 0.000000 15 H 3.901584 2.097346 3.038487 1.071942 0.000000 16 H 5.097648 2.084778 2.391884 1.073564 1.822027 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 0.574307 1.022051 0.512423 2 1 0 0.162460 0.957905 1.515833 3 1 0 1.075974 1.985379 0.454854 4 6 0 -0.574209 1.022063 -0.512496 5 1 0 -0.162542 0.958113 -1.515969 6 1 0 -1.076065 1.985278 -0.454674 7 6 0 -1.631710 -0.048660 -0.339513 8 1 0 -2.440528 0.016076 -1.047944 9 6 0 -1.660462 -0.996070 0.573150 10 1 0 -0.878939 -1.125360 1.295354 11 1 0 -2.472107 -1.697122 0.621006 12 6 0 1.631863 -0.048572 0.339349 13 1 0 2.441031 0.016454 1.047351 14 6 0 1.660264 -0.996363 -0.572945 15 1 0 0.878438 -1.126051 -1.294741 16 1 0 2.471955 -1.697363 -0.620877 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2942742 2.5967486 2.1656267 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 223.7676686339 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 0.000007 -0.000038 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716158 A.U. after 8 cycles NFock= 8 Conv=0.24D-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 -0.000015330 -0.000019421 -0.000001180 2 1 0.000008072 0.000010576 -0.000001090 3 1 0.000004590 0.000005219 0.000008108 4 6 -0.000008194 -0.000002728 0.000007435 5 1 0.000002120 0.000006244 -0.000004627 6 1 0.000003558 0.000001831 -0.000006880 7 6 0.000015540 -0.000000769 -0.000002515 8 1 -0.000005466 0.000002736 0.000000318 9 6 -0.000001269 -0.000000039 -0.000001465 10 1 -0.000003455 0.000000147 0.000003020 11 1 -0.000002586 0.000000704 -0.000001186 12 6 -0.000001002 0.000000895 0.000007909 13 1 -0.000001760 -0.000003880 -0.000001333 14 6 0.000003287 0.000001933 -0.000008187 15 1 0.000000883 -0.000002339 0.000000537 16 1 0.000001011 -0.000001109 0.000001137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019421 RMS 0.000005879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010442 RMS 0.000003895 Search for a local minimum. Step number 21 out of a maximum of 76 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 13 14 15 16 17 18 19 20 21 DE= -3.04D-08 DEPred=-2.30D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.39D-03 DXMaxT set to 9.06D-01 ITU= 0 0 0 1 1 1 1 1 1 0 -1 1 1 0 -1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00212 0.00313 0.01314 0.01904 0.02161 Eigenvalues --- 0.03123 0.03277 0.04082 0.04770 0.05094 Eigenvalues --- 0.05796 0.06390 0.06701 0.09511 0.11259 Eigenvalues --- 0.13678 0.15288 0.15719 0.15962 0.16030 Eigenvalues --- 0.16062 0.16104 0.16595 0.21329 0.22447 Eigenvalues --- 0.26458 0.28260 0.31194 0.33792 0.34829 Eigenvalues --- 0.35387 0.35821 0.36150 0.36349 0.36406 Eigenvalues --- 0.36512 0.36814 0.36838 0.37326 0.44556 Eigenvalues --- 0.63156 0.63746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.92485035D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.52117 -0.57407 0.03805 0.01623 -0.00138 Iteration 1 RMS(Cart)= 0.00033607 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05326 -0.00001 -0.00001 -0.00002 -0.00003 2.05323 R2 2.05536 0.00000 0.00001 -0.00001 0.00001 2.05537 R3 2.90892 -0.00001 -0.00005 -0.00003 -0.00008 2.90884 R4 2.86255 0.00000 -0.00002 0.00001 -0.00001 2.86254 R5 2.05322 0.00000 0.00002 -0.00001 0.00001 2.05323 R6 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R7 2.86259 0.00000 -0.00001 0.00000 -0.00001 2.86258 R8 2.03552 0.00000 0.00000 -0.00001 0.00000 2.03551 R9 2.48653 0.00001 -0.00001 0.00001 0.00000 2.48653 R10 2.02569 0.00000 0.00001 -0.00001 0.00000 2.02568 R11 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R12 2.03551 0.00000 -0.00001 0.00000 0.00000 2.03551 R13 2.48655 -0.00001 0.00000 -0.00001 -0.00001 2.48654 R14 2.02568 0.00000 0.00000 0.00000 0.00001 2.02568 R15 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 A1 1.85043 0.00000 0.00003 0.00001 0.00004 1.85046 A2 1.90543 0.00000 -0.00006 0.00003 -0.00003 1.90539 A3 1.88482 0.00000 0.00003 -0.00006 -0.00003 1.88479 A4 1.87332 0.00000 -0.00004 -0.00003 -0.00006 1.87325 A5 2.03178 0.00000 0.00001 -0.00001 0.00000 2.03178 A6 1.90947 -0.00001 -0.00001 -0.00003 -0.00004 1.90943 A7 1.88481 -0.00001 0.00003 -0.00005 -0.00002 1.88479 A8 2.03178 0.00000 -0.00002 0.00002 0.00000 2.03177 A9 1.85047 0.00000 0.00000 -0.00001 -0.00001 1.85047 A10 1.90537 0.00000 -0.00001 0.00002 0.00001 1.90538 A11 1.87316 0.00000 0.00002 0.00005 0.00006 1.87322 A12 1.98954 0.00000 0.00002 0.00000 0.00002 1.98956 A13 2.21854 0.00000 -0.00004 0.00004 0.00000 2.21854 A14 2.07493 -0.00001 0.00002 -0.00004 -0.00002 2.07490 A15 2.13912 0.00000 -0.00001 0.00003 0.00001 2.13913 A16 2.11487 0.00000 0.00001 0.00000 0.00001 2.11487 A17 2.02907 0.00000 0.00001 -0.00003 -0.00002 2.02905 A18 1.98963 0.00000 -0.00001 -0.00002 -0.00003 1.98960 A19 2.21853 0.00000 -0.00001 0.00002 0.00001 2.21853 A20 2.07486 0.00000 0.00002 0.00001 0.00002 2.07488 A21 2.13916 0.00000 -0.00002 0.00000 -0.00002 2.13915 A22 2.11485 0.00000 0.00003 0.00000 0.00003 2.11487 A23 2.02905 0.00000 -0.00001 0.00000 -0.00001 2.02904 A24 3.73524 0.00000 0.00006 -0.00005 0.00001 3.73525 A25 4.23832 -0.00001 -0.00006 -0.00004 -0.00011 4.23821 D1 1.26024 0.00000 -0.00011 -0.00020 -0.00031 1.25993 D2 -0.74633 0.00000 -0.00012 -0.00014 -0.00027 -0.74660 D3 -2.85333 0.00000 -0.00015 -0.00018 -0.00033 -2.85366 D4 -0.84697 0.00000 -0.00009 -0.00011 -0.00020 -0.84718 D5 -2.85355 0.00001 -0.00011 -0.00006 -0.00016 -2.85371 D6 1.32264 0.00000 -0.00013 -0.00009 -0.00023 1.32242 D7 -1.01911 0.00000 0.00041 0.00035 0.00076 -1.01835 D8 2.14287 0.00001 0.00043 0.00042 0.00085 2.14372 D9 0.97922 0.00000 0.00040 0.00036 0.00075 0.97998 D10 -2.14199 0.00001 0.00041 0.00043 0.00084 -2.14115 D11 3.09255 0.00000 0.00041 0.00026 0.00067 3.09322 D12 -0.02866 0.00000 0.00043 0.00033 0.00076 -0.02790 D13 3.09319 0.00000 0.00003 0.00009 0.00012 3.09331 D14 -0.02792 0.00000 0.00000 0.00017 0.00017 -0.02775 D15 -1.01828 0.00000 -0.00001 0.00007 0.00007 -1.01821 D16 2.14379 0.00000 -0.00004 0.00016 0.00012 2.14391 D17 0.98000 0.00000 0.00000 0.00010 0.00010 0.98010 D18 -2.14111 0.00000 -0.00003 0.00018 0.00015 -2.14096 D19 -0.04070 0.00000 -0.00002 0.00001 -0.00002 -0.04072 D20 3.11866 0.00000 0.00005 -0.00013 -0.00008 3.11859 D21 3.12225 0.00000 -0.00006 0.00009 0.00004 3.12229 D22 -0.00156 0.00000 0.00002 -0.00004 -0.00002 -0.00159 D23 -0.04063 0.00000 -0.00003 -0.00008 -0.00011 -0.04074 D24 3.11875 0.00000 -0.00007 -0.00001 -0.00007 3.11867 D25 3.12223 0.00000 -0.00001 -0.00001 -0.00002 3.12221 D26 -0.00158 0.00000 -0.00005 0.00006 0.00002 -0.00156 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001665 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-8.607611D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5393 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0865 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0772 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3158 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0719 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0736 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0771 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0216 -DE/DX = 0.0 ! ! A2 A(2,1,12) 109.1729 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.9922 -DE/DX = 0.0 ! ! A4 A(3,1,12) 107.3331 -DE/DX = 0.0 ! ! A5 A(4,1,12) 116.4125 -DE/DX = 0.0 ! ! A6 A(1,4,5) 109.4047 -DE/DX = 0.0 ! ! A7 A(1,4,6) 107.9915 -DE/DX = 0.0 ! ! A8 A(1,4,7) 116.4121 -DE/DX = 0.0 ! ! A9 A(5,4,6) 106.0244 -DE/DX = 0.0 ! ! A10 A(5,4,7) 109.1696 -DE/DX = 0.0 ! ! A11 A(6,4,7) 107.3243 -DE/DX = 0.0 ! ! A12 A(4,7,8) 113.9922 -DE/DX = 0.0 ! ! A13 A(4,7,9) 127.1133 -DE/DX = 0.0 ! ! A14 A(8,7,9) 118.8846 -DE/DX = 0.0 ! ! A15 A(7,9,10) 122.5625 -DE/DX = 0.0 ! ! A16 A(7,9,11) 121.1729 -DE/DX = 0.0 ! ! A17 A(10,9,11) 116.2573 -DE/DX = 0.0 ! ! A18 A(1,12,13) 113.9973 -DE/DX = 0.0 ! ! A19 A(1,12,14) 127.1121 -DE/DX = 0.0 ! ! A20 A(13,12,14) 118.8807 -DE/DX = 0.0 ! ! A21 A(12,14,15) 122.565 -DE/DX = 0.0 ! ! A22 A(12,14,16) 121.1718 -DE/DX = 0.0 ! ! A23 A(15,14,16) 116.2559 -DE/DX = 0.0 ! ! A24 L(2,1,4,3,-1) 214.0137 -DE/DX = 0.0 ! ! A25 L(2,1,4,3,-2) 242.8378 -DE/DX = 0.0 ! ! D1 D(3,1,4,5) 72.2064 -DE/DX = 0.0 ! ! D2 D(3,1,4,6) -42.7617 -DE/DX = 0.0 ! ! D3 D(3,1,4,7) -163.4838 -DE/DX = 0.0 ! ! D4 D(12,1,4,5) -48.528 -DE/DX = 0.0 ! ! D5 D(12,1,4,6) -163.4961 -DE/DX = 0.0 ! ! D6 D(12,1,4,7) 75.7818 -DE/DX = 0.0 ! ! D7 D(2,1,12,13) -58.3906 -DE/DX = 0.0 ! ! D8 D(2,1,12,14) 122.7774 -DE/DX = 0.0 ! ! D9 D(3,1,12,13) 56.1052 -DE/DX = 0.0 ! ! D10 D(3,1,12,14) -122.7268 -DE/DX = 0.0 ! ! D11 D(4,1,12,13) 177.1901 -DE/DX = 0.0 ! ! D12 D(4,1,12,14) -1.6419 -DE/DX = 0.0 ! ! D13 D(1,4,7,8) 177.227 -DE/DX = 0.0 ! ! D14 D(1,4,7,9) -1.5997 -DE/DX = 0.0 ! ! D15 D(5,4,7,8) -58.343 -DE/DX = 0.0 ! ! D16 D(5,4,7,9) 122.8304 -DE/DX = 0.0 ! ! D17 D(6,4,7,8) 56.1499 -DE/DX = 0.0 ! ! D18 D(6,4,7,9) -122.6767 -DE/DX = 0.0 ! ! D19 D(4,7,9,10) -2.3322 -DE/DX = 0.0 ! ! D20 D(4,7,9,11) 178.6862 -DE/DX = 0.0 ! ! D21 D(8,7,9,10) 178.892 -DE/DX = 0.0 ! ! D22 D(8,7,9,11) -0.0895 -DE/DX = 0.0 ! ! D23 D(1,12,14,15) -2.3277 -DE/DX = 0.0 ! ! D24 D(1,12,14,16) 178.6909 -DE/DX = 0.0 ! ! D25 D(13,12,14,15) 178.8909 -DE/DX = 0.0 ! ! D26 D(13,12,14,16) -0.0905 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916528 0.976806 0.293696 2 1 0 -0.012542 0.704215 -0.199341 3 1 0 1.710144 0.749104 -0.414339 4 6 0 1.116734 0.087898 1.534384 5 1 0 1.975947 0.441998 2.097310 6 1 0 1.372965 -0.912526 1.193086 7 6 0 -0.069318 -0.043784 2.467455 8 1 0 0.097551 -0.710985 3.296460 9 6 0 -1.241812 0.541454 2.348623 10 1 0 -1.465974 1.228822 1.557202 11 1 0 -2.026484 0.363099 3.059264 12 6 0 0.935475 2.473428 0.526888 13 1 0 0.839798 3.058185 -0.372640 14 6 0 1.074522 3.095924 1.677782 15 1 0 1.157097 2.573397 2.610094 16 1 0 1.095046 4.167984 1.730763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086537 0.000000 3 H 1.087652 1.736631 0.000000 4 C 1.539334 2.158915 2.141693 0.000000 5 H 2.159030 3.049172 2.544276 1.086517 0.000000 6 H 2.141685 2.544079 2.336347 1.087652 1.736647 7 C 2.595906 2.770294 3.478489 1.514820 2.134502 8 H 3.540616 3.773002 4.301435 2.186746 2.509124 9 C 3.011759 2.833675 4.048595 2.536027 3.229089 10 H 2.708556 2.339470 3.768929 2.823581 3.571782 11 H 4.084890 3.845885 5.116376 3.504399 4.117163 12 C 1.514798 2.134539 2.111709 2.595892 2.770472 13 H 2.186785 2.509520 2.468015 3.540628 3.773052 14 C 2.536005 3.228865 3.207577 3.011738 2.834060 15 H 2.823593 3.571389 3.575066 2.708595 2.340154 16 H 3.504375 4.117007 4.082714 4.084867 3.846208 6 7 8 9 10 6 H 0.000000 7 C 2.111612 0.000000 8 H 2.468093 1.077150 0.000000 9 C 3.207239 1.315814 2.064192 0.000000 10 H 3.574566 2.097316 3.038500 1.071948 0.000000 11 H 4.082413 2.084776 2.391954 1.073560 1.822043 12 C 3.478491 3.333431 4.302689 3.433922 2.894399 13 H 4.301432 4.302888 5.312238 4.251154 3.519580 14 C 4.048663 3.433616 4.250547 3.512940 3.155112 15 H 3.769107 2.893799 3.518650 3.154667 3.130010 16 H 5.116436 4.431416 5.220225 4.358254 3.902258 11 12 13 14 15 11 H 0.000000 12 C 4.431661 0.000000 13 H 5.220827 1.077147 0.000000 14 C 4.358103 1.315825 2.064159 0.000000 15 H 3.901584 2.097346 3.038487 1.071942 0.000000 16 H 5.097648 2.084778 2.391884 1.073564 1.822027 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 0.574307 1.022051 0.512423 2 1 0 0.162460 0.957905 1.515833 3 1 0 1.075974 1.985379 0.454854 4 6 0 -0.574209 1.022063 -0.512496 5 1 0 -0.162542 0.958113 -1.515969 6 1 0 -1.076065 1.985278 -0.454674 7 6 0 -1.631710 -0.048660 -0.339513 8 1 0 -2.440528 0.016076 -1.047944 9 6 0 -1.660462 -0.996070 0.573150 10 1 0 -0.878939 -1.125360 1.295354 11 1 0 -2.472107 -1.697122 0.621006 12 6 0 1.631863 -0.048572 0.339349 13 1 0 2.441031 0.016454 1.047351 14 6 0 1.660264 -0.996363 -0.572945 15 1 0 0.878438 -1.126051 -1.294741 16 1 0 2.471955 -1.697363 -0.620877 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2942742 2.5967486 2.1656267 ********************************************************************** 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 -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65809 -0.64873 -0.59781 Alpha occ. eigenvalues -- -0.58974 -0.54560 -0.53763 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45866 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19444 0.19973 0.26774 0.29718 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34370 0.36163 0.36916 0.38835 Alpha virt. eigenvalues -- 0.39064 0.39233 0.40767 0.51504 0.52366 Alpha virt. eigenvalues -- 0.58872 0.64707 0.85308 0.90949 0.91949 Alpha virt. eigenvalues -- 0.94941 0.99230 1.03980 1.05956 1.07818 Alpha virt. eigenvalues -- 1.09170 1.09400 1.11298 1.11753 1.15050 Alpha virt. eigenvalues -- 1.19444 1.21594 1.33701 1.33742 1.36436 Alpha virt. eigenvalues -- 1.37466 1.38140 1.40890 1.42912 1.43969 Alpha virt. eigenvalues -- 1.44891 1.48459 1.51484 1.63183 1.65935 Alpha virt. eigenvalues -- 1.70903 1.78146 1.99483 2.04429 2.26749 Alpha virt. eigenvalues -- 2.65530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429601 0.382899 0.390270 0.257387 -0.042167 -0.041959 2 H 0.382899 0.509678 -0.028481 -0.042183 0.003378 -0.001060 3 H 0.390270 -0.028481 0.506696 -0.041955 -0.001061 -0.003294 4 C 0.257387 -0.042183 -0.041955 5.429633 0.382906 0.390264 5 H -0.042167 0.003378 -0.001061 0.382906 0.509644 -0.028473 6 H -0.041959 -0.001060 -0.003294 0.390264 -0.028473 0.506704 7 C -0.072125 -0.002280 0.003272 0.268259 -0.048612 -0.050677 8 H 0.002273 0.000023 -0.000028 -0.042427 -0.000359 -0.000823 9 C -0.003161 0.002152 -0.000034 -0.069813 0.000874 0.001057 10 H -0.001317 0.000035 0.000093 -0.002900 0.000042 0.000025 11 H 0.000014 -0.000044 0.000000 0.002537 -0.000053 -0.000058 12 C 0.268269 -0.048610 -0.050658 -0.072126 -0.002275 0.003272 13 H -0.042419 -0.000357 -0.000825 0.002273 0.000023 -0.000028 14 C -0.069817 0.000871 0.001060 -0.003160 0.002153 -0.000034 15 H -0.002898 0.000042 0.000025 -0.001319 0.000034 0.000093 16 H 0.002538 -0.000053 -0.000058 0.000014 -0.000044 0.000000 7 8 9 10 11 12 1 C -0.072125 0.002273 -0.003161 -0.001317 0.000014 0.268269 2 H -0.002280 0.000023 0.002152 0.000035 -0.000044 -0.048610 3 H 0.003272 -0.000028 -0.000034 0.000093 0.000000 -0.050658 4 C 0.268259 -0.042427 -0.069813 -0.002900 0.002537 -0.072126 5 H -0.048612 -0.000359 0.000874 0.000042 -0.000053 -0.002275 6 H -0.050677 -0.000823 0.001057 0.000025 -0.000058 0.003272 7 C 5.255911 0.403811 0.548266 -0.049629 -0.052361 0.003952 8 H 0.403811 0.465893 -0.044972 0.002265 -0.002728 -0.000068 9 C 0.548266 -0.044972 5.202895 0.396638 0.397006 -0.001533 10 H -0.049629 0.002265 0.396638 0.455040 -0.021464 0.001307 11 H -0.052361 -0.002728 0.397006 -0.021464 0.468714 0.000007 12 C 0.003952 -0.000068 -0.001533 0.001307 0.000007 5.255871 13 H -0.000068 0.000000 0.000024 0.000027 0.000000 0.403815 14 C -0.001537 0.000024 -0.002608 0.001273 0.000034 0.548270 15 H 0.001309 0.000027 0.001274 0.000021 0.000010 -0.049621 16 H 0.000007 0.000000 0.000034 0.000010 0.000000 -0.052363 13 14 15 16 1 C -0.042419 -0.069817 -0.002898 0.002538 2 H -0.000357 0.000871 0.000042 -0.000053 3 H -0.000825 0.001060 0.000025 -0.000058 4 C 0.002273 -0.003160 -0.001319 0.000014 5 H 0.000023 0.002153 0.000034 -0.000044 6 H -0.000028 -0.000034 0.000093 0.000000 7 C -0.000068 -0.001537 0.001309 0.000007 8 H 0.000000 0.000024 0.000027 0.000000 9 C 0.000024 -0.002608 0.001274 0.000034 10 H 0.000027 0.001273 0.000021 0.000010 11 H 0.000000 0.000034 0.000010 0.000000 12 C 0.403815 0.548270 -0.049621 -0.052363 13 H 0.465889 -0.044979 0.002265 -0.002728 14 C -0.044979 5.202904 0.396631 0.397004 15 H 0.002265 0.396631 0.455024 -0.021465 16 H -0.002728 0.397004 -0.021465 0.468728 Mulliken charges: 1 1 C -0.457388 2 H 0.223991 3 H 0.224979 4 C -0.457389 5 H 0.223991 6 H 0.224991 7 C -0.207499 8 H 0.217090 9 C -0.428100 10 H 0.218533 11 H 0.208384 12 C -0.207508 13 H 0.217090 14 C -0.428089 15 H 0.218548 16 H 0.208376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008418 4 C -0.008408 7 C 0.009591 9 C -0.001183 12 C 0.009582 14 C -0.001165 Electronic spatial extent (au): = 654.9677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.4556 Z= 0.0000 Tot= 0.4556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6929 YY= -38.4487 ZZ= -38.5015 XY= 0.0007 XZ= 2.1561 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1452 YY= 0.0990 ZZ= 0.0462 XY= 0.0007 XZ= 2.1561 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0050 YYY= 2.3589 ZZZ= 0.0001 XYY= 0.0000 XXY= -4.9947 XXZ= 0.0002 XZZ= -0.0035 YZZ= -0.5479 YYZ= -0.0008 XYZ= 3.3132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6317 YYYY= -243.2574 ZZZZ= -130.5328 XXXY= 0.0064 XXXZ= 19.6763 YYYX= -0.0006 YYYZ= 0.0041 ZZZX= 5.0553 ZZZY= -0.0020 XXYY= -117.4604 XXZZ= -111.0448 YYZZ= -63.4228 XXYZ= 0.0010 YYXZ= -4.3245 ZZXY= 0.0025 N-N= 2.237676686339D+02 E-N=-9.857931242589D+02 KE= 2.312700332875D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RHF|3-21G|C6H10|JCW311|10-Mar-2014 |0||# opt hf/3-21g geom=connectivity||Optimisation - 1,5-hexadiene (ga uche) 2||0,1|C,0.9165283652,0.9768063254,0.2936955596|H,-0.0125422449, 0.7042154396,-0.1993410982|H,1.7101440267,0.7491035917,-0.4143387311|C ,1.1167339252,0.0878978726,1.5343842509|H,1.9759465941,0.4419981478,2. 0973096544|H,1.3729649786,-0.9125257792,1.1930860127|C,-0.0693176305,- 0.0437839061,2.4674547827|H,0.0975508632,-0.7109848426,3.2964603861|C, -1.2418115857,0.5414539701,2.3486230298|H,-1.4659738617,1.2288222093,1 .5572015587|H,-2.02648383,0.3630991338,3.0592641441|C,0.9354750474,2.4 734277335,0.5268876678|H,0.8397983988,3.0581854629,-0.3726403221|C,1.0 745221065,3.0959244093,1.6777821287|H,1.1570972907,2.5733967485,2.6100 940769|H,1.0950458463,4.1679842933,1.730762559||Version=EM64W-G09RevD. 01|State=1-A|HF=-231.6877162|RMSD=2.398e-009|RMSF=5.879e-006|Dipole=0. 0976698,-0.1142904,-0.097576|Quadrupole=-1.0099051,-0.0251965,1.035101 6,-0.9306667,0.0048939,-0.8165112|PG=C01 [X(C6H10)]||@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 15:13:35 2014.