Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5356. 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 11-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_attempt1.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; ----------------- opt_anti_attempt1 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.74816 0.58269 0.01391 C 2.28788 0.58733 -0.01471 H 0.41976 0.08077 -0.87216 H 0.3882 0.08039 0.88743 H 2.64784 1.08963 -0.88823 H 2.61629 1.08926 0.87136 C 0.23673 2.03518 -0.00412 C -1.09529 2.28478 -0.00186 H 0.93278 2.84778 0.00524 H -1.45046 3.29412 -0.00255 H -1.7918 1.47253 0.00062 C 2.79931 -0.86515 0.00332 C 4.13133 -1.11476 0.00106 H 2.10326 -1.67775 -0.00604 H 4.4865 -2.12409 0.00176 H 4.82785 -0.30251 -0.00142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.0307 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.6669 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.2067 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.6454 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.3177 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.9136 estimate D2E/DX2 ! ! A7 A(1,2,5) 110.6669 estimate D2E/DX2 ! ! A8 A(1,2,6) 107.0307 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.2067 estimate D2E/DX2 ! ! A10 A(5,2,6) 110.6454 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.9136 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.3177 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0075 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0097 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.9666 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0075 estimate D2E/DX2 ! ! A20 A(2,12,14) 120.0097 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9666 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 59.3587 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -180.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -61.7654 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -59.3587 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 58.8759 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -58.8759 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 61.7654 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 179.136 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -2.3281 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 62.3429 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -119.1212 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -59.2828 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 119.2531 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -179.136 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 2.3281 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 59.2828 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -119.2531 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -62.3429 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 119.1212 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 179.2682 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -0.7318 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.7318 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.2682 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.2682 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.7318 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.7318 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.2682 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748157 0.582691 0.013914 2 6 0 2.287884 0.587334 -0.014711 3 1 0 0.419755 0.080769 -0.872159 4 1 0 0.388205 0.080390 0.887429 5 1 0 2.647837 1.089635 -0.888226 6 1 0 2.616286 1.089255 0.871363 7 6 0 0.236727 2.035177 -0.004117 8 6 0 -1.095286 2.284784 -0.001858 9 1 0 0.932780 2.847779 0.005244 10 1 0 -1.450460 3.294116 -0.002553 11 1 0 -1.791804 1.472530 0.000620 12 6 0 2.799315 -0.865152 0.003320 13 6 0 4.131328 -1.114759 0.001062 14 1 0 2.103262 -1.677754 -0.006040 15 1 0 4.486502 -2.124091 0.001757 16 1 0 4.827846 -0.302505 -0.001417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.117010 0.000000 4 H 1.070000 2.163246 1.759871 0.000000 5 H 2.163246 1.070000 2.445898 3.045893 0.000000 6 H 2.117010 1.070000 2.980212 2.445898 1.759871 7 C 1.540000 2.510699 2.146324 2.153831 2.736631 8 C 2.509114 3.785148 2.812553 2.801951 4.028027 9 H 2.272616 2.635587 2.947774 2.955208 2.613576 10 H 3.490847 4.615413 3.818313 3.807990 4.737108 11 H 2.691355 4.174645 2.754947 2.734396 4.543904 12 C 2.510699 1.540000 2.706203 2.736631 2.153831 13 C 3.785148 2.509114 3.995944 4.028027 2.801951 14 H 2.635587 2.272616 2.583943 2.613576 2.955208 15 H 4.615413 3.490847 4.707820 4.737108 3.807990 16 H 4.174645 2.691355 4.509584 4.543904 2.734396 6 7 8 9 10 6 H 0.000000 7 C 2.706203 0.000000 8 C 3.995944 1.355200 0.000000 9 H 2.583943 1.070000 2.104772 0.000000 10 H 4.707820 2.105120 1.070000 2.424688 0.000000 11 H 4.509584 2.105120 1.070000 3.051997 1.853294 12 C 2.146324 3.870247 5.008995 4.155696 5.946438 13 C 2.812553 5.008995 6.234933 5.092389 7.112984 14 H 2.947774 4.155696 5.092389 4.674463 6.111337 15 H 3.818313 5.946438 7.112984 6.111337 8.037692 16 H 2.754947 5.152003 6.463555 5.009578 7.235524 11 12 13 14 15 11 H 0.000000 12 C 5.152003 0.000000 13 C 6.463555 1.355200 0.000000 14 H 5.009578 1.070000 2.104772 0.000000 15 H 7.235524 2.105120 1.070000 2.424688 0.000000 16 H 6.853503 2.105120 1.070000 3.051997 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769863 -0.002321 0.014313 2 6 0 0.769863 0.002321 -0.014313 3 1 0 -1.098266 -0.504243 -0.871761 4 1 0 -1.129816 -0.504622 0.887827 5 1 0 1.129816 0.504622 -0.887827 6 1 0 1.098266 0.504243 0.871761 7 6 0 -1.281294 1.450164 -0.003718 8 6 0 -2.613307 1.699771 -0.001460 9 1 0 -0.585241 2.262767 0.005642 10 1 0 -2.968481 2.709103 -0.002155 11 1 0 -3.309825 0.887517 0.001018 12 6 0 1.281294 -1.450164 0.003718 13 6 0 2.613307 -1.699771 0.001460 14 1 0 0.585241 -2.262767 -0.005642 15 1 0 2.968481 -2.709103 0.002155 16 1 0 3.309825 -0.887517 -0.001018 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9104407 1.2909626 1.2307965 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6883774476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676429609 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17702 -11.17699 -11.16534 -11.16516 -11.15949 Alpha occ. eigenvalues -- -11.15946 -1.09419 -1.04140 -0.97258 -0.85385 Alpha occ. eigenvalues -- -0.77452 -0.75022 -0.63998 -0.63753 -0.61809 Alpha occ. eigenvalues -- -0.58746 -0.55873 -0.52432 -0.50130 -0.48563 Alpha occ. eigenvalues -- -0.45639 -0.35358 -0.35178 Alpha virt. eigenvalues -- 0.16372 0.19029 0.28268 0.29421 0.30604 Alpha virt. eigenvalues -- 0.31524 0.32415 0.34215 0.36269 0.37212 Alpha virt. eigenvalues -- 0.39469 0.42014 0.45067 0.46584 0.50904 Alpha virt. eigenvalues -- 0.57545 0.57795 0.88737 0.89987 0.94801 Alpha virt. eigenvalues -- 0.95723 0.99922 1.00233 1.03534 1.05061 Alpha virt. eigenvalues -- 1.06934 1.09106 1.09791 1.10172 1.15037 Alpha virt. eigenvalues -- 1.19906 1.22053 1.29132 1.33251 1.34016 Alpha virt. eigenvalues -- 1.37888 1.39243 1.41417 1.42005 1.43730 Alpha virt. eigenvalues -- 1.43847 1.46600 1.59178 1.64668 1.66282 Alpha virt. eigenvalues -- 1.74327 1.76125 2.01837 2.05655 2.15627 Alpha virt. eigenvalues -- 2.64094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451328 0.240177 0.386296 0.390075 -0.041735 -0.049928 2 C 0.240177 5.451328 -0.049928 -0.041735 0.390075 0.386296 3 H 0.386296 -0.049928 0.495143 -0.022205 -0.001929 0.003766 4 H 0.390075 -0.041735 -0.022205 0.482346 0.002833 -0.001929 5 H -0.041735 0.390075 -0.001929 0.002833 0.482346 -0.022205 6 H -0.049928 0.386296 0.003766 -0.001929 -0.022205 0.495143 7 C 0.272994 -0.076979 -0.045240 -0.043720 -0.000548 -0.000912 8 C -0.087989 0.003533 -0.001894 -0.001790 0.000056 0.000060 9 H -0.033127 -0.003382 0.001692 0.001541 0.001020 0.001252 10 H 0.002557 -0.000070 -0.000012 -0.000017 0.000000 0.000000 11 H -0.001140 0.000005 0.000737 0.000755 0.000002 0.000002 12 C -0.076979 0.272994 -0.000912 -0.000548 -0.043720 -0.045240 13 C 0.003533 -0.087989 0.000060 0.000056 -0.001790 -0.001894 14 H -0.003382 -0.033127 0.001252 0.001020 0.001541 0.001692 15 H -0.000070 0.002557 0.000000 0.000000 -0.000017 -0.000012 16 H 0.000005 -0.001140 0.000002 0.000002 0.000755 0.000737 7 8 9 10 11 12 1 C 0.272994 -0.087989 -0.033127 0.002557 -0.001140 -0.076979 2 C -0.076979 0.003533 -0.003382 -0.000070 0.000005 0.272994 3 H -0.045240 -0.001894 0.001692 -0.000012 0.000737 -0.000912 4 H -0.043720 -0.001790 0.001541 -0.000017 0.000755 -0.000548 5 H -0.000548 0.000056 0.001020 0.000000 0.000002 -0.043720 6 H -0.000912 0.000060 0.001252 0.000000 0.000002 -0.045240 7 C 5.284202 0.540356 0.400091 -0.050414 -0.054574 0.004683 8 C 0.540356 5.217524 -0.039589 0.393960 0.400574 -0.000076 9 H 0.400091 -0.039589 0.446529 -0.001351 0.001984 0.000067 10 H -0.050414 0.393960 -0.001351 0.464172 -0.019007 0.000000 11 H -0.054574 0.400574 0.001984 -0.019007 0.463339 0.000001 12 C 0.004683 -0.000076 0.000067 0.000000 0.000001 5.284202 13 C -0.000076 0.000000 -0.000001 0.000000 0.000000 0.540356 14 H 0.000067 -0.000001 0.000002 0.000000 0.000000 0.400091 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.050414 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.054574 13 14 15 16 1 C 0.003533 -0.003382 -0.000070 0.000005 2 C -0.087989 -0.033127 0.002557 -0.001140 3 H 0.000060 0.001252 0.000000 0.000002 4 H 0.000056 0.001020 0.000000 0.000002 5 H -0.001790 0.001541 -0.000017 0.000755 6 H -0.001894 0.001692 -0.000012 0.000737 7 C -0.000076 0.000067 0.000000 0.000001 8 C 0.000000 -0.000001 0.000000 0.000000 9 H -0.000001 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.540356 0.400091 -0.050414 -0.054574 13 C 5.217524 -0.039589 0.393960 0.400574 14 H -0.039589 0.446529 -0.001351 0.001984 15 H 0.393960 -0.001351 0.464172 -0.019007 16 H 0.400574 0.001984 -0.019007 0.463339 Mulliken charges: 1 1 C -0.452615 2 C -0.452615 3 H 0.233174 4 H 0.233316 5 H 0.233316 6 H 0.233174 7 C -0.229930 8 C -0.424723 9 H 0.223273 10 H 0.210182 11 H 0.207322 12 C -0.229930 13 C -0.424723 14 H 0.223273 15 H 0.210182 16 H 0.207322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013875 2 C 0.013875 7 C -0.006657 8 C -0.007218 12 C -0.006657 13 C -0.007218 Electronic spatial extent (au): = 960.4763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1672 YY= -37.1151 ZZ= -42.3673 XY= 1.5270 XZ= -0.1567 YZ= 0.0129 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0494 YY= 2.1014 ZZ= -3.1508 XY= 1.5270 XZ= -0.1567 YZ= 0.0129 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9014 YYYY= -433.0727 ZZZZ= -56.4206 XXXY= 240.0908 XXXZ= -0.3743 YYYX= 228.0663 YYYZ= 0.4045 ZZZX= -0.0033 ZZZY= 0.2761 XXYY= -200.8812 XXZZ= -162.8839 YYZZ= -100.3636 XXYZ= -0.0002 YYXZ= -0.0089 ZZXY= 98.8358 N-N= 2.106883774476D+02 E-N=-9.594597507039D+02 KE= 2.311401596470D+02 Symmetry AG KE= 1.171513386943D+02 Symmetry AU KE= 1.139888209526D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016223624 0.035640486 -0.011308984 2 6 -0.016223624 -0.035640486 0.011308984 3 1 -0.009263724 -0.006394061 -0.005756130 4 1 -0.002466594 -0.005747843 0.006482588 5 1 0.002466594 0.005747843 -0.006482588 6 1 0.009263724 0.006394061 0.005756130 7 6 -0.061654345 -0.011111574 0.003140939 8 6 0.054852913 -0.001262627 -0.000585973 9 1 0.004422191 -0.000218089 -0.000758485 10 1 -0.005848176 0.000180099 -0.000158543 11 1 -0.005189298 0.001191522 -0.000052600 12 6 0.061654345 0.011111574 -0.003140939 13 6 -0.054852913 0.001262627 0.000585973 14 1 -0.004422191 0.000218089 0.000758485 15 1 0.005848176 -0.000180099 0.000158543 16 1 0.005189298 -0.001191522 0.000052600 ------------------------------------------------------------------- Cartesian Forces: Max 0.061654345 RMS 0.019289982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043047020 RMS 0.009261967 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04405 Eigenvalues --- 0.04405 0.05516 0.05516 0.08554 0.08554 Eigenvalues --- 0.12322 0.12322 0.15996 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22001 0.22001 Eigenvalues --- 0.22027 0.22027 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.66602309D-02 EMin= 2.36824052D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03978686 RMS(Int)= 0.00102744 Iteration 2 RMS(Cart)= 0.00165746 RMS(Int)= 0.00064346 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00064346 ClnCor: largest displacement from symmetrization is 2.14D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00872 0.00000 0.02888 0.02888 2.93906 R2 2.02201 0.01061 0.00000 0.02728 0.02728 2.04928 R3 2.02201 0.00882 0.00000 0.02268 0.02268 2.04468 R4 2.91018 -0.00615 0.00000 -0.02036 -0.02036 2.88982 R5 2.02201 0.00882 0.00000 0.02268 0.02268 2.04468 R6 2.02201 0.01061 0.00000 0.02728 0.02728 2.04928 R7 2.91018 -0.00615 0.00000 -0.02036 -0.02036 2.88982 R8 2.56096 -0.04305 0.00000 -0.07743 -0.07743 2.48353 R9 2.02201 0.00270 0.00000 0.00695 0.00695 2.02896 R10 2.02201 0.00211 0.00000 0.00543 0.00543 2.02743 R11 2.02201 0.00247 0.00000 0.00636 0.00636 2.02837 R12 2.56096 -0.04305 0.00000 -0.07743 -0.07743 2.48353 R13 2.02201 0.00270 0.00000 0.00695 0.00695 2.02896 R14 2.02201 0.00211 0.00000 0.00543 0.00543 2.02743 R15 2.02201 0.00247 0.00000 0.00636 0.00636 2.02837 A1 1.86804 0.00197 0.00000 0.03911 0.03835 1.90639 A2 1.93150 -0.00607 0.00000 -0.03524 -0.03457 1.89693 A3 1.90602 0.01339 0.00000 0.06596 0.06519 1.97120 A4 1.93113 -0.00051 0.00000 -0.03405 -0.03410 1.89703 A5 1.90795 -0.00524 0.00000 -0.01443 -0.01711 1.89085 A6 1.91835 -0.00322 0.00000 -0.01854 -0.01812 1.90023 A7 1.93150 -0.00607 0.00000 -0.03524 -0.03457 1.89693 A8 1.86804 0.00197 0.00000 0.03911 0.03835 1.90639 A9 1.90602 0.01339 0.00000 0.06596 0.06519 1.97120 A10 1.93113 -0.00051 0.00000 -0.03405 -0.03410 1.89703 A11 1.91835 -0.00322 0.00000 -0.01854 -0.01812 1.90023 A12 1.90795 -0.00524 0.00000 -0.01443 -0.01711 1.89085 A13 2.09453 0.01534 0.00000 0.06490 0.06482 2.15935 A14 2.09456 -0.01119 0.00000 -0.05221 -0.05229 2.04228 A15 2.09381 -0.00413 0.00000 -0.01218 -0.01226 2.08156 A16 2.09440 0.00418 0.00000 0.02365 0.02364 2.11804 A17 2.09440 0.00268 0.00000 0.01516 0.01516 2.10955 A18 2.09440 -0.00686 0.00000 -0.03881 -0.03881 2.05559 A19 2.09453 0.01534 0.00000 0.06490 0.06482 2.15935 A20 2.09456 -0.01119 0.00000 -0.05221 -0.05229 2.04228 A21 2.09381 -0.00413 0.00000 -0.01218 -0.01226 2.08156 A22 2.09440 0.00418 0.00000 0.02365 0.02364 2.11804 A23 2.09440 0.00268 0.00000 0.01516 0.01516 2.10955 A24 2.09440 -0.00686 0.00000 -0.03881 -0.03881 2.05559 D1 1.03600 0.00291 0.00000 0.03758 0.03839 1.07439 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.07801 0.00205 0.00000 0.04005 0.04176 -1.03625 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.03600 -0.00291 0.00000 -0.03758 -0.03839 -1.07439 D6 1.02758 -0.00086 0.00000 0.00248 0.00337 1.03095 D7 -1.02758 0.00086 0.00000 -0.00248 -0.00337 -1.03095 D8 1.07801 -0.00205 0.00000 -0.04005 -0.04176 1.03625 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.12651 0.00232 0.00000 0.01852 0.01847 -3.13821 D11 -0.04063 0.00302 0.00000 0.04137 0.04110 0.00047 D12 1.08809 -0.00470 0.00000 -0.05782 -0.05730 1.03079 D13 -2.07906 -0.00399 0.00000 -0.03497 -0.03466 -2.11372 D14 -1.03468 0.00133 0.00000 0.00539 0.00524 -1.02944 D15 2.08136 0.00204 0.00000 0.02824 0.02787 2.10923 D16 -3.12651 -0.00232 0.00000 -0.01852 -0.01847 3.13821 D17 0.04063 -0.00302 0.00000 -0.04137 -0.04110 -0.00047 D18 1.03468 -0.00133 0.00000 -0.00539 -0.00524 1.02944 D19 -2.08136 -0.00204 0.00000 -0.02824 -0.02787 -2.10923 D20 -1.08809 0.00470 0.00000 0.05782 0.05730 -1.03079 D21 2.07906 0.00399 0.00000 0.03497 0.03466 2.11372 D22 3.12882 0.00045 0.00000 0.01454 0.01470 -3.13966 D23 -0.01277 0.00025 0.00000 0.00990 0.01005 -0.00272 D24 0.01277 -0.00015 0.00000 -0.00771 -0.00786 0.00491 D25 -3.12882 -0.00035 0.00000 -0.01236 -0.01251 -3.14133 D26 -3.12882 -0.00045 0.00000 -0.01454 -0.01470 3.13966 D27 0.01277 -0.00025 0.00000 -0.00990 -0.01005 0.00272 D28 -0.01277 0.00015 0.00000 0.00771 0.00786 -0.00491 D29 3.12882 0.00035 0.00000 0.01236 0.01251 3.14133 Item Value Threshold Converged? Maximum Force 0.043047 0.000450 NO RMS Force 0.009262 0.000300 NO Maximum Displacement 0.111767 0.001800 NO RMS Displacement 0.038830 0.001200 NO Predicted change in Energy=-8.977540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740592 0.603184 -0.001231 2 6 0 2.295450 0.566841 0.000435 3 1 0 0.372297 0.089653 -0.882504 4 1 0 0.380785 0.084964 0.877808 5 1 0 2.655256 1.085061 -0.878605 6 1 0 2.663745 1.080371 0.881707 7 6 0 0.177583 2.024996 -0.002425 8 6 0 -1.107351 2.300913 -0.000202 9 1 0 0.887390 2.830577 -0.002459 10 1 0 -1.460817 3.313884 -0.002920 11 1 0 -1.839215 1.515746 0.000128 12 6 0 2.858459 -0.854971 0.001628 13 6 0 4.143393 -1.130889 -0.000594 14 1 0 2.148652 -1.660553 0.001663 15 1 0 4.496859 -2.143859 0.002123 16 1 0 4.875257 -0.345721 -0.000925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555283 0.000000 3 H 1.084434 2.169286 0.000000 4 H 1.082000 2.160539 1.760339 0.000000 5 H 2.160539 1.082000 2.490533 3.042762 0.000000 6 H 2.169286 1.084434 3.056910 2.490533 1.760339 7 C 1.529225 2.571300 2.134948 2.140053 2.791063 8 C 2.509419 3.819171 2.803121 2.809962 4.050569 9 H 2.232226 2.665923 2.924460 2.927442 2.634352 10 H 3.492005 4.653579 3.811777 3.820093 4.761989 11 H 2.736453 4.242154 2.775530 2.783139 4.599776 12 C 2.571300 1.529225 2.802678 2.791063 2.140053 13 C 3.819171 2.509419 4.060622 4.050569 2.809962 14 H 2.665923 2.232226 2.645828 2.634352 2.927442 15 H 4.653579 3.492005 4.773170 4.761989 3.820093 16 H 4.242154 2.736453 4.609054 4.599776 2.783139 6 7 8 9 10 6 H 0.000000 7 C 2.802678 0.000000 8 C 4.060622 1.314227 0.000000 9 H 2.645828 1.073679 2.063866 0.000000 10 H 4.773170 2.084607 1.072872 2.397428 0.000000 11 H 4.609054 2.080100 1.073365 3.027072 1.837524 12 C 2.134948 3.934632 5.068261 4.179521 6.002960 13 C 2.803121 5.068261 6.272765 5.127843 7.152844 14 H 2.924460 4.179521 5.127843 4.664874 6.145999 15 H 3.811777 6.002960 7.152844 6.145999 8.079659 16 H 2.775530 5.261981 6.541887 5.098231 7.317004 11 12 13 14 15 11 H 0.000000 12 C 5.261981 0.000000 13 C 6.541887 1.314227 0.000000 14 H 5.098231 1.073679 2.063866 0.000000 15 H 7.317004 2.084607 1.072872 2.397428 0.000000 16 H 6.967726 2.080100 1.073365 3.027072 1.837524 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777429 0.018172 -0.000833 2 6 0 0.777429 -0.018172 0.000833 3 1 0 -1.145724 -0.495359 -0.882105 4 1 0 -1.137235 -0.500049 0.878206 5 1 0 1.137235 0.500049 -0.878206 6 1 0 1.145724 0.495359 0.882105 7 6 0 -1.340438 1.439984 -0.002026 8 6 0 -2.625372 1.715901 0.000196 9 1 0 -0.630631 2.245565 -0.002061 10 1 0 -2.978838 2.728872 -0.002521 11 1 0 -3.357236 0.930734 0.000526 12 6 0 1.340438 -1.439984 0.002026 13 6 0 2.625372 -1.715901 -0.000196 14 1 0 0.630631 -2.245565 0.002061 15 1 0 2.978838 -2.728872 0.002521 16 1 0 3.357236 -0.930734 -0.000526 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9957549 1.2626905 1.2088548 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.5563116708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.03D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001411 0.001039 -0.001260 Ang= -0.25 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684742779 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005926060 0.006401141 -0.000560545 2 6 -0.005926060 -0.006401141 0.000560545 3 1 0.000575176 -0.002686938 0.000790809 4 1 -0.001447322 -0.002643059 0.000528856 5 1 0.001447322 0.002643059 -0.000528856 6 1 -0.000575176 0.002686938 -0.000790809 7 6 0.003547585 -0.004568167 0.000922225 8 6 0.001341619 0.000002207 -0.000467110 9 1 0.002523285 0.000392046 -0.000136217 10 1 -0.001992655 -0.000734926 0.000146906 11 1 -0.003207958 0.001181800 0.000106899 12 6 -0.003547585 0.004568167 -0.000922225 13 6 -0.001341619 -0.000002207 0.000467110 14 1 -0.002523285 -0.000392046 0.000136217 15 1 0.001992655 0.000734926 -0.000146906 16 1 0.003207958 -0.001181800 -0.000106899 ------------------------------------------------------------------- Cartesian Forces: Max 0.006401141 RMS 0.002525172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007327292 RMS 0.002007202 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.31D-03 DEPred=-8.98D-03 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.2013D-01 Trust test= 9.26D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01239 0.01244 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03972 Eigenvalues --- 0.04061 0.05270 0.05320 0.09226 0.09355 Eigenvalues --- 0.12770 0.12992 0.14832 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.21050 0.22000 Eigenvalues --- 0.22031 0.23737 0.28100 0.28519 0.29633 Eigenvalues --- 0.36531 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37434 Eigenvalues --- 0.53930 0.58586 RFO step: Lambda=-1.22380644D-03 EMin= 2.36824052D-03 Quartic linear search produced a step of -0.01188. Iteration 1 RMS(Cart)= 0.02101520 RMS(Int)= 0.00019252 Iteration 2 RMS(Cart)= 0.00020591 RMS(Int)= 0.00002439 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002439 ClnCor: largest displacement from symmetrization is 9.57D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93906 -0.00733 -0.00034 -0.02299 -0.02333 2.91573 R2 2.04928 0.00043 -0.00032 0.00330 0.00297 2.05226 R3 2.04468 0.00218 -0.00027 0.00754 0.00728 2.05196 R4 2.88982 -0.00428 0.00024 -0.01637 -0.01613 2.87369 R5 2.04468 0.00218 -0.00027 0.00754 0.00728 2.05196 R6 2.04928 0.00043 -0.00032 0.00330 0.00297 2.05226 R7 2.88982 -0.00428 0.00024 -0.01637 -0.01613 2.87369 R8 2.48353 0.00387 0.00092 0.00098 0.00190 2.48542 R9 2.02896 0.00196 -0.00008 0.00574 0.00566 2.03461 R10 2.02743 -0.00004 -0.00006 0.00033 0.00026 2.02770 R11 2.02837 0.00132 -0.00008 0.00400 0.00392 2.03229 R12 2.48353 0.00387 0.00092 0.00098 0.00190 2.48542 R13 2.02896 0.00196 -0.00008 0.00574 0.00566 2.03461 R14 2.02743 -0.00004 -0.00006 0.00033 0.00026 2.02770 R15 2.02837 0.00132 -0.00008 0.00400 0.00392 2.03229 A1 1.90639 -0.00017 -0.00046 -0.00397 -0.00439 1.90201 A2 1.89693 0.00154 0.00041 0.00377 0.00419 1.90113 A3 1.97120 -0.00399 -0.00077 -0.00959 -0.01032 1.96089 A4 1.89703 -0.00164 0.00041 -0.02040 -0.02007 1.87696 A5 1.89085 0.00286 0.00020 0.01994 0.02016 1.91101 A6 1.90023 0.00143 0.00022 0.00950 0.00971 1.90994 A7 1.89693 0.00154 0.00041 0.00377 0.00419 1.90113 A8 1.90639 -0.00017 -0.00046 -0.00397 -0.00439 1.90201 A9 1.97120 -0.00399 -0.00077 -0.00959 -0.01032 1.96089 A10 1.89703 -0.00164 0.00041 -0.02040 -0.02007 1.87696 A11 1.90023 0.00143 0.00022 0.00950 0.00971 1.90994 A12 1.89085 0.00286 0.00020 0.01994 0.02016 1.91101 A13 2.15935 0.00188 -0.00077 0.01354 0.01277 2.17212 A14 2.04228 -0.00260 0.00062 -0.01851 -0.01790 2.02438 A15 2.08156 0.00072 0.00015 0.00499 0.00513 2.08668 A16 2.11804 0.00074 -0.00028 0.00642 0.00613 2.12417 A17 2.10955 0.00283 -0.00018 0.01854 0.01835 2.12790 A18 2.05559 -0.00357 0.00046 -0.02493 -0.02448 2.03111 A19 2.15935 0.00188 -0.00077 0.01354 0.01277 2.17212 A20 2.04228 -0.00260 0.00062 -0.01851 -0.01790 2.02438 A21 2.08156 0.00072 0.00015 0.00499 0.00513 2.08668 A22 2.11804 0.00074 -0.00028 0.00642 0.00613 2.12417 A23 2.10955 0.00283 -0.00018 0.01854 0.01835 2.12790 A24 2.05559 -0.00357 0.00046 -0.02493 -0.02448 2.03111 D1 1.07439 0.00118 -0.00046 0.02467 0.02419 1.09858 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.03625 0.00089 -0.00050 0.01623 0.01572 -1.02053 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.07439 -0.00118 0.00046 -0.02467 -0.02419 -1.09858 D6 1.03095 -0.00029 -0.00004 -0.00843 -0.00847 1.02248 D7 -1.03095 0.00029 0.00004 0.00843 0.00847 -1.02248 D8 1.03625 -0.00089 0.00050 -0.01623 -0.01572 1.02053 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.13821 -0.00043 -0.00022 -0.00556 -0.00577 3.13921 D11 0.00047 -0.00034 -0.00049 0.00278 0.00227 0.00274 D12 1.03079 0.00037 0.00068 -0.00823 -0.00750 1.02330 D13 -2.11372 0.00046 0.00041 0.00011 0.00054 -2.11318 D14 -1.02944 -0.00008 -0.00006 -0.00040 -0.00047 -1.02991 D15 2.10923 0.00001 -0.00033 0.00794 0.00756 2.11680 D16 3.13821 0.00043 0.00022 0.00556 0.00577 -3.13921 D17 -0.00047 0.00034 0.00049 -0.00278 -0.00227 -0.00274 D18 1.02944 0.00008 0.00006 0.00040 0.00047 1.02991 D19 -2.10923 -0.00001 0.00033 -0.00794 -0.00756 -2.11680 D20 -1.03079 -0.00037 -0.00068 0.00823 0.00750 -1.02330 D21 2.11372 -0.00046 -0.00041 -0.00011 -0.00054 2.11318 D22 -3.13966 -0.00008 -0.00017 0.00004 -0.00011 -3.13977 D23 -0.00272 0.00014 -0.00012 0.00747 0.00738 0.00466 D24 0.00491 -0.00017 0.00009 -0.00844 -0.00837 -0.00347 D25 -3.14133 0.00005 0.00015 -0.00101 -0.00089 3.14096 D26 3.13966 0.00008 0.00017 -0.00004 0.00011 3.13977 D27 0.00272 -0.00014 0.00012 -0.00747 -0.00738 -0.00466 D28 -0.00491 0.00017 -0.00009 0.00844 0.00837 0.00347 D29 3.14133 -0.00005 -0.00015 0.00101 0.00089 -3.14096 Item Value Threshold Converged? Maximum Force 0.007327 0.000450 NO RMS Force 0.002007 0.000300 NO Maximum Displacement 0.053827 0.001800 NO RMS Displacement 0.021036 0.001200 NO Predicted change in Energy=-6.176097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746600 0.593509 -0.000428 2 6 0 2.289442 0.576515 -0.000369 3 1 0 0.387593 0.061169 -0.876294 4 1 0 0.388482 0.061258 0.875659 5 1 0 2.647560 1.108767 -0.876456 6 1 0 2.648448 1.108856 0.875498 7 6 0 0.183848 2.006241 0.000780 8 6 0 -1.099031 2.296143 -0.001610 9 1 0 0.908350 2.802680 -0.001138 10 1 0 -1.447879 3.310864 -0.002280 11 1 0 -1.854874 1.531111 -0.000408 12 6 0 2.852194 -0.836216 -0.001576 13 6 0 4.135073 -1.126118 0.000814 14 1 0 2.127692 -1.632655 0.000341 15 1 0 4.483921 -2.140840 0.001484 16 1 0 4.890916 -0.361086 -0.000389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542935 0.000000 3 H 1.086008 2.156352 0.000000 4 H 1.085850 2.155589 1.751954 0.000000 5 H 2.155589 1.085850 2.490966 3.044769 0.000000 6 H 2.156352 1.086008 3.045962 2.490966 1.751954 7 C 1.520691 2.545121 2.143379 2.142486 2.764937 8 C 2.511039 3.799851 2.823160 2.824360 4.026433 9 H 2.215084 2.619776 2.924546 2.924796 2.580770 10 H 3.492815 4.630792 3.833194 3.834441 4.731388 11 H 2.765278 4.252835 2.820739 2.821455 4.606273 12 C 2.545121 1.520691 2.764902 2.764937 2.142486 13 C 3.799851 2.511039 4.027726 4.026433 2.824360 14 H 2.619776 2.215084 2.581758 2.580770 2.924796 15 H 4.630792 3.492815 4.732783 4.731388 3.834441 16 H 4.252835 2.765278 4.607106 4.606273 2.821455 6 7 8 9 10 6 H 0.000000 7 C 2.764902 0.000000 8 C 4.027726 1.315230 0.000000 9 H 2.581758 1.076672 2.070304 0.000000 10 H 4.732783 2.089159 1.073012 2.410408 0.000000 11 H 4.607106 2.093356 1.075442 3.041759 1.825698 12 C 2.143379 3.898671 5.042207 4.125541 5.974018 13 C 2.823160 5.042207 6.253617 5.084014 7.131352 14 H 2.924546 4.125541 5.084014 4.599891 6.101073 15 H 3.833194 5.974018 7.131352 6.101073 8.056509 16 H 2.820739 5.268845 6.552888 5.086280 7.325540 11 12 13 14 15 11 H 0.000000 12 C 5.268845 0.000000 13 C 6.552888 1.315230 0.000000 14 H 5.086280 1.076672 2.070304 0.000000 15 H 7.325540 2.089159 1.073012 2.410408 0.000000 16 H 7.006147 2.093356 1.075442 3.041759 1.825698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771421 0.008497 -0.000030 2 6 0 0.771421 -0.008497 0.000030 3 1 0 -1.130428 -0.523843 -0.875896 4 1 0 -1.129539 -0.523754 0.876058 5 1 0 1.129539 0.523754 -0.876058 6 1 0 1.130428 0.523843 0.875896 7 6 0 -1.334173 1.421228 0.001178 8 6 0 -2.617052 1.711131 -0.001212 9 1 0 -0.609671 2.217668 -0.000740 10 1 0 -2.965900 2.725852 -0.001882 11 1 0 -3.372895 0.946098 -0.000010 12 6 0 1.334173 -1.421228 -0.001178 13 6 0 2.617052 -1.711131 0.001212 14 1 0 0.609671 -2.217668 0.000740 15 1 0 2.965900 -2.725852 0.001882 16 1 0 3.372895 -0.946098 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0838994 1.2739468 1.2192896 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1122298694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.04D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000252 0.000119 -0.000445 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685383569 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000376044 0.000718349 0.000294304 2 6 -0.000376044 -0.000718349 -0.000294304 3 1 -0.000077494 -0.000088965 0.000328998 4 1 -0.000165255 -0.000269634 -0.000257726 5 1 0.000165255 0.000269634 0.000257726 6 1 0.000077494 0.000088965 -0.000328998 7 6 0.001176782 -0.001071575 -0.000617084 8 6 -0.000653727 0.000317064 0.000356773 9 1 -0.000389228 0.000083121 0.000148244 10 1 -0.000261848 0.000101927 -0.000034668 11 1 0.000005079 0.000292276 -0.000098383 12 6 -0.001176782 0.001071575 0.000617084 13 6 0.000653727 -0.000317064 -0.000356773 14 1 0.000389228 -0.000083121 -0.000148244 15 1 0.000261848 -0.000101927 0.000034668 16 1 -0.000005079 -0.000292276 0.000098383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176782 RMS 0.000454485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001044472 RMS 0.000263907 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.41D-04 DEPred=-6.18D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 9.33D-02 DXNew= 8.4853D-01 2.8004D-01 Trust test= 1.04D+00 RLast= 9.33D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01253 0.01271 Eigenvalues --- 0.02681 0.02681 0.02681 0.02690 0.03983 Eigenvalues --- 0.04083 0.05023 0.05328 0.09143 0.09320 Eigenvalues --- 0.12734 0.12969 0.14542 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16299 0.20427 0.21971 Eigenvalues --- 0.22000 0.23829 0.28134 0.28519 0.30250 Eigenvalues --- 0.36829 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37279 0.37579 Eigenvalues --- 0.53930 0.57987 RFO step: Lambda=-2.86821702D-05 EMin= 2.36824052D-03 Quartic linear search produced a step of 0.04172. Iteration 1 RMS(Cart)= 0.00308168 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000613 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91573 -0.00001 -0.00097 0.00056 -0.00042 2.91531 R2 2.05226 -0.00020 0.00012 -0.00048 -0.00035 2.05191 R3 2.05196 -0.00002 0.00030 -0.00009 0.00021 2.05217 R4 2.87369 -0.00021 -0.00067 -0.00056 -0.00123 2.87246 R5 2.05196 -0.00002 0.00030 -0.00009 0.00021 2.05217 R6 2.05226 -0.00020 0.00012 -0.00048 -0.00035 2.05191 R7 2.87369 -0.00021 -0.00067 -0.00056 -0.00123 2.87246 R8 2.48542 0.00104 0.00008 0.00161 0.00169 2.48712 R9 2.03461 -0.00020 0.00024 -0.00064 -0.00040 2.03421 R10 2.02770 0.00018 0.00001 0.00053 0.00054 2.02824 R11 2.03229 -0.00021 0.00016 -0.00064 -0.00047 2.03182 R12 2.48542 0.00104 0.00008 0.00161 0.00169 2.48712 R13 2.03461 -0.00020 0.00024 -0.00064 -0.00040 2.03421 R14 2.02770 0.00018 0.00001 0.00053 0.00054 2.02824 R15 2.03229 -0.00021 0.00016 -0.00064 -0.00047 2.03182 A1 1.90201 0.00004 -0.00018 0.00032 0.00014 1.90214 A2 1.90113 0.00008 0.00017 0.00108 0.00125 1.90238 A3 1.96089 0.00002 -0.00043 0.00144 0.00101 1.96190 A4 1.87696 -0.00021 -0.00084 -0.00362 -0.00446 1.87250 A5 1.91101 -0.00001 0.00084 -0.00070 0.00015 1.91115 A6 1.90994 0.00007 0.00041 0.00125 0.00166 1.91160 A7 1.90113 0.00008 0.00017 0.00108 0.00125 1.90238 A8 1.90201 0.00004 -0.00018 0.00032 0.00014 1.90214 A9 1.96089 0.00002 -0.00043 0.00144 0.00101 1.96190 A10 1.87696 -0.00021 -0.00084 -0.00362 -0.00446 1.87250 A11 1.90994 0.00007 0.00041 0.00125 0.00166 1.91160 A12 1.91101 -0.00001 0.00084 -0.00070 0.00015 1.91115 A13 2.17212 0.00057 0.00053 0.00276 0.00328 2.17539 A14 2.02438 0.00007 -0.00075 0.00105 0.00029 2.02466 A15 2.08668 -0.00063 0.00021 -0.00376 -0.00356 2.08312 A16 2.12417 0.00015 0.00026 0.00099 0.00125 2.12542 A17 2.12790 0.00013 0.00077 0.00055 0.00131 2.12922 A18 2.03111 -0.00028 -0.00102 -0.00153 -0.00256 2.02855 A19 2.17212 0.00057 0.00053 0.00276 0.00328 2.17539 A20 2.02438 0.00007 -0.00075 0.00105 0.00029 2.02466 A21 2.08668 -0.00063 0.00021 -0.00376 -0.00356 2.08312 A22 2.12417 0.00015 0.00026 0.00099 0.00125 2.12542 A23 2.12790 0.00013 0.00077 0.00055 0.00131 2.12922 A24 2.03111 -0.00028 -0.00102 -0.00153 -0.00256 2.02855 D1 1.09858 0.00018 0.00101 0.00355 0.00456 1.10315 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02053 0.00003 0.00066 0.00029 0.00094 -1.01958 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09858 -0.00018 -0.00101 -0.00355 -0.00456 -1.10315 D6 1.02248 -0.00015 -0.00035 -0.00327 -0.00362 1.01886 D7 -1.02248 0.00015 0.00035 0.00327 0.00362 -1.01886 D8 1.02053 -0.00003 -0.00066 -0.00029 -0.00094 1.01958 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.13921 0.00003 -0.00024 0.00554 0.00531 -3.13866 D11 0.00274 -0.00010 0.00009 -0.00532 -0.00524 -0.00250 D12 1.02330 -0.00003 -0.00031 0.00467 0.00436 1.02766 D13 -2.11318 -0.00016 0.00002 -0.00620 -0.00618 -2.11936 D14 -1.02991 0.00019 -0.00002 0.00873 0.00872 -1.02120 D15 2.11680 0.00006 0.00032 -0.00214 -0.00183 2.11497 D16 -3.13921 -0.00003 0.00024 -0.00554 -0.00531 3.13866 D17 -0.00274 0.00010 -0.00009 0.00532 0.00524 0.00250 D18 1.02991 -0.00019 0.00002 -0.00873 -0.00872 1.02120 D19 -2.11680 -0.00006 -0.00032 0.00214 0.00183 -2.11497 D20 -1.02330 0.00003 0.00031 -0.00467 -0.00436 -1.02766 D21 2.11318 0.00016 -0.00002 0.00620 0.00618 2.11936 D22 -3.13977 -0.00004 0.00000 -0.00434 -0.00434 3.13907 D23 0.00466 -0.00015 0.00031 -0.00898 -0.00867 -0.00401 D24 -0.00347 0.00010 -0.00035 0.00690 0.00654 0.00308 D25 3.14096 -0.00002 -0.00004 0.00226 0.00222 -3.14001 D26 3.13977 0.00004 0.00000 0.00434 0.00434 -3.13907 D27 -0.00466 0.00015 -0.00031 0.00898 0.00867 0.00401 D28 0.00347 -0.00010 0.00035 -0.00690 -0.00654 -0.00308 D29 -3.14096 0.00002 0.00004 -0.00226 -0.00222 3.14001 Item Value Threshold Converged? Maximum Force 0.001044 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.007823 0.001800 NO RMS Displacement 0.003079 0.001200 NO Predicted change in Energy=-1.542632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746709 0.593352 -0.000764 2 6 0 2.289333 0.576673 -0.000032 3 1 0 0.388082 0.058285 -0.874892 4 1 0 0.386986 0.059995 0.874131 5 1 0 2.649056 1.110030 -0.874928 6 1 0 2.647960 1.111739 0.874096 7 6 0 0.182490 2.004795 -0.002934 8 6 0 -1.100661 2.297547 -0.000749 9 1 0 0.905658 2.802160 -0.001262 10 1 0 -1.448767 3.312825 -0.000141 11 1 0 -1.858908 1.535250 -0.000833 12 6 0 2.853551 -0.834770 0.002137 13 6 0 4.136702 -1.127523 -0.000047 14 1 0 2.130384 -1.632136 0.000466 15 1 0 4.484809 -2.142800 -0.000656 16 1 0 4.894950 -0.365226 0.000036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542714 0.000000 3 H 1.085822 2.156122 0.000000 4 H 1.085962 2.156395 1.749025 0.000000 5 H 2.156395 1.085962 2.493626 3.046102 0.000000 6 H 2.156122 1.085822 3.045615 2.493626 1.749025 7 C 1.520039 2.545255 2.142773 2.143200 2.764945 8 C 2.513376 3.801771 2.827503 2.825801 4.029238 9 H 2.214520 2.620564 2.925741 2.924860 2.581866 10 H 3.495089 4.632485 3.838128 3.836045 4.733890 11 H 2.770634 4.257555 2.827431 2.825948 4.611571 12 C 2.545255 1.520039 2.765008 2.764945 2.143200 13 C 3.801771 2.513376 4.027859 4.029238 2.825801 14 H 2.620564 2.214520 2.580580 2.581866 2.924860 15 H 4.632485 3.495089 4.732044 4.733890 3.836045 16 H 4.257555 2.770634 4.610501 4.611571 2.825948 6 7 8 9 10 6 H 0.000000 7 C 2.765008 0.000000 8 C 4.027859 1.316125 0.000000 9 H 2.580580 1.076460 2.068803 0.000000 10 H 4.732044 2.090921 1.073297 2.409169 0.000000 11 H 4.610501 2.094704 1.075191 3.041033 1.824277 12 C 2.142773 3.898425 5.044523 4.125720 5.975993 13 C 2.827503 5.044523 6.257881 5.087441 7.135415 14 H 2.925741 4.125720 5.087441 4.600319 6.104339 15 H 3.838128 5.975993 7.135415 6.104339 8.060469 16 H 2.827431 5.274872 6.560313 5.093799 7.332857 11 12 13 14 15 11 H 0.000000 12 C 5.274872 0.000000 13 C 6.560313 1.316125 0.000000 14 H 5.093799 1.076460 2.068803 0.000000 15 H 7.332857 2.090921 1.073297 2.409169 0.000000 16 H 7.016153 2.094704 1.075191 3.041033 1.824277 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771312 0.008340 -0.000366 2 6 0 0.771312 -0.008340 0.000366 3 1 0 -1.129939 -0.526727 -0.874494 4 1 0 -1.131035 -0.525017 0.874530 5 1 0 1.131035 0.525017 -0.874530 6 1 0 1.129939 0.526727 0.874494 7 6 0 -1.335530 1.419782 -0.002535 8 6 0 -2.618681 1.712535 -0.000351 9 1 0 -0.612363 2.217148 -0.000864 10 1 0 -2.966788 2.727812 0.000258 11 1 0 -3.376929 0.950238 -0.000435 12 6 0 1.335530 -1.419782 0.002535 13 6 0 2.618681 -1.712535 0.000351 14 1 0 0.612363 -2.217148 0.000864 15 1 0 2.966788 -2.727812 -0.000258 16 1 0 3.376929 -0.950238 0.000435 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1219609 1.2725184 1.2180474 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0580688331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.06D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000348 -0.000124 -0.000063 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685393456 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133748 -0.000020884 -0.000160795 2 6 0.000133748 0.000020884 0.000160795 3 1 0.000008935 -0.000033527 -0.000069578 4 1 0.000039762 0.000092526 -0.000007573 5 1 -0.000039762 -0.000092526 0.000007573 6 1 -0.000008935 0.000033527 0.000069578 7 6 0.000008522 -0.000084992 0.000584604 8 6 0.000115991 -0.000091453 -0.000251975 9 1 -0.000064098 0.000086508 -0.000169843 10 1 0.000116899 -0.000006859 0.000001145 11 1 0.000017131 -0.000031795 0.000048523 12 6 -0.000008522 0.000084992 -0.000584604 13 6 -0.000115991 0.000091453 0.000251975 14 1 0.000064098 -0.000086508 0.000169843 15 1 -0.000116899 0.000006859 -0.000001145 16 1 -0.000017131 0.000031795 -0.000048523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584604 RMS 0.000151740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273033 RMS 0.000087628 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.89D-06 DEPred=-1.54D-05 R= 6.41D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 8.4853D-01 8.8244D-02 Trust test= 6.41D-01 RLast= 2.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01251 0.01679 Eigenvalues --- 0.02681 0.02681 0.02681 0.02764 0.03966 Eigenvalues --- 0.04130 0.04966 0.05320 0.09160 0.09346 Eigenvalues --- 0.12747 0.12986 0.14044 0.15769 0.16000 Eigenvalues --- 0.16000 0.16000 0.16207 0.19848 0.21962 Eigenvalues --- 0.22000 0.23915 0.28126 0.28519 0.30591 Eigenvalues --- 0.36743 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37418 0.37676 Eigenvalues --- 0.53930 0.59169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.43232284D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73770 0.26230 Iteration 1 RMS(Cart)= 0.00130208 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 ClnCor: largest displacement from symmetrization is 2.14D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91531 -0.00011 0.00011 -0.00040 -0.00029 2.91502 R2 2.05191 0.00007 0.00009 -0.00003 0.00007 2.05197 R3 2.05217 -0.00006 -0.00006 -0.00009 -0.00015 2.05202 R4 2.87246 -0.00019 0.00032 -0.00089 -0.00057 2.87189 R5 2.05217 -0.00006 -0.00006 -0.00009 -0.00015 2.05202 R6 2.05191 0.00007 0.00009 -0.00003 0.00007 2.05197 R7 2.87246 -0.00019 0.00032 -0.00089 -0.00057 2.87189 R8 2.48712 -0.00027 -0.00044 0.00032 -0.00013 2.48699 R9 2.03421 0.00002 0.00011 -0.00013 -0.00003 2.03419 R10 2.02824 -0.00004 -0.00014 0.00011 -0.00004 2.02820 R11 2.03182 0.00001 0.00012 -0.00017 -0.00005 2.03177 R12 2.48712 -0.00027 -0.00044 0.00032 -0.00013 2.48699 R13 2.03421 0.00002 0.00011 -0.00013 -0.00003 2.03419 R14 2.02824 -0.00004 -0.00014 0.00011 -0.00004 2.02820 R15 2.03182 0.00001 0.00012 -0.00017 -0.00005 2.03177 A1 1.90214 0.00000 -0.00004 0.00011 0.00007 1.90221 A2 1.90238 0.00002 -0.00033 0.00036 0.00003 1.90241 A3 1.96190 -0.00008 -0.00026 -0.00005 -0.00031 1.96158 A4 1.87250 0.00002 0.00117 -0.00113 0.00004 1.87254 A5 1.91115 0.00005 -0.00004 0.00039 0.00035 1.91150 A6 1.91160 -0.00001 -0.00043 0.00027 -0.00017 1.91143 A7 1.90238 0.00002 -0.00033 0.00036 0.00003 1.90241 A8 1.90214 0.00000 -0.00004 0.00011 0.00007 1.90221 A9 1.96190 -0.00008 -0.00026 -0.00005 -0.00031 1.96158 A10 1.87250 0.00002 0.00117 -0.00113 0.00004 1.87254 A11 1.91160 -0.00001 -0.00043 0.00027 -0.00017 1.91143 A12 1.91115 0.00005 -0.00004 0.00039 0.00035 1.91150 A13 2.17539 -0.00009 -0.00086 0.00083 -0.00004 2.17535 A14 2.02466 0.00015 -0.00007 0.00087 0.00079 2.02545 A15 2.08312 -0.00006 0.00093 -0.00167 -0.00074 2.08238 A16 2.12542 -0.00012 -0.00033 -0.00015 -0.00048 2.12494 A17 2.12922 0.00003 -0.00034 0.00054 0.00020 2.12942 A18 2.02855 0.00010 0.00067 -0.00039 0.00028 2.02883 A19 2.17539 -0.00009 -0.00086 0.00083 -0.00004 2.17535 A20 2.02466 0.00015 -0.00007 0.00087 0.00079 2.02545 A21 2.08312 -0.00006 0.00093 -0.00167 -0.00074 2.08238 A22 2.12542 -0.00012 -0.00033 -0.00015 -0.00048 2.12494 A23 2.12922 0.00003 -0.00034 0.00054 0.00020 2.12942 A24 2.02855 0.00010 0.00067 -0.00039 0.00028 2.02883 D1 1.10315 -0.00004 -0.00120 0.00109 -0.00011 1.10304 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01958 0.00002 -0.00025 0.00053 0.00028 -1.01930 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.10315 0.00004 0.00120 -0.00109 0.00011 -1.10304 D6 1.01886 0.00005 0.00095 -0.00056 0.00040 1.01926 D7 -1.01886 -0.00005 -0.00095 0.00056 -0.00040 -1.01926 D8 1.01958 -0.00002 0.00025 -0.00053 -0.00028 1.01930 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.13866 -0.00006 -0.00139 -0.00261 -0.00400 3.14052 D11 -0.00250 0.00008 0.00137 0.00176 0.00314 0.00064 D12 1.02766 -0.00005 -0.00114 -0.00298 -0.00413 1.02353 D13 -2.11936 0.00009 0.00162 0.00139 0.00302 -2.11635 D14 -1.02120 -0.00010 -0.00229 -0.00200 -0.00429 -1.02549 D15 2.11497 0.00004 0.00048 0.00237 0.00285 2.11782 D16 3.13866 0.00006 0.00139 0.00261 0.00400 -3.14052 D17 0.00250 -0.00008 -0.00137 -0.00176 -0.00314 -0.00064 D18 1.02120 0.00010 0.00229 0.00200 0.00429 1.02549 D19 -2.11497 -0.00004 -0.00048 -0.00237 -0.00285 -2.11782 D20 -1.02766 0.00005 0.00114 0.00298 0.00413 -1.02353 D21 2.11936 -0.00009 -0.00162 -0.00139 -0.00302 2.11635 D22 3.13907 0.00007 0.00114 0.00265 0.00378 -3.14033 D23 -0.00401 0.00011 0.00227 0.00222 0.00449 0.00048 D24 0.00308 -0.00007 -0.00172 -0.00187 -0.00359 -0.00051 D25 -3.14001 -0.00003 -0.00058 -0.00230 -0.00288 3.14030 D26 -3.13907 -0.00007 -0.00114 -0.00265 -0.00378 3.14033 D27 0.00401 -0.00011 -0.00227 -0.00222 -0.00449 -0.00048 D28 -0.00308 0.00007 0.00172 0.00187 0.00359 0.00051 D29 3.14001 0.00003 0.00058 0.00230 0.00288 -3.14030 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005356 0.001800 NO RMS Displacement 0.001303 0.001200 NO Predicted change in Energy=-3.164351D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746784 0.593176 -0.000131 2 6 0 2.289258 0.576849 -0.000665 3 1 0 0.387484 0.058858 -0.874484 4 1 0 0.387886 0.059046 0.874534 5 1 0 2.648156 1.110978 -0.875330 6 1 0 2.648558 1.111167 0.873688 7 6 0 0.182800 2.004389 -0.000099 8 6 0 -1.100273 2.297186 -0.000853 9 1 0 0.905400 2.802251 -0.001063 10 1 0 -1.447841 3.312628 -0.001942 11 1 0 -1.858689 1.535094 -0.001130 12 6 0 2.853242 -0.834364 -0.000697 13 6 0 4.136315 -1.127161 0.000057 14 1 0 2.130642 -1.632226 0.000266 15 1 0 4.483883 -2.142603 0.001146 16 1 0 4.894731 -0.365069 0.000334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542561 0.000000 3 H 1.085857 2.156065 0.000000 4 H 1.085882 2.156225 1.749018 0.000000 5 H 2.156225 1.085882 2.493510 3.045883 0.000000 6 H 2.156065 1.085857 3.045639 2.493510 1.749018 7 C 1.519737 2.544609 2.142787 2.142755 2.764451 8 C 2.513020 3.801116 2.826087 2.826692 4.027718 9 H 2.214763 2.620588 2.925288 2.925690 2.581074 10 H 3.494539 4.631457 3.836244 3.837173 4.731517 11 H 2.770505 4.257194 2.826184 2.827119 4.610396 12 C 2.544609 1.519737 2.764291 2.764451 2.142755 13 C 3.801116 2.513020 4.028051 4.027718 2.826692 14 H 2.620588 2.214763 2.581386 2.581074 2.925690 15 H 4.631457 3.494539 4.732192 4.731517 3.837173 16 H 4.257194 2.770505 4.610888 4.610396 2.827119 6 7 8 9 10 6 H 0.000000 7 C 2.764291 0.000000 8 C 4.028051 1.316058 0.000000 9 H 2.581386 1.076446 2.068288 0.000000 10 H 4.732192 2.090570 1.073278 2.407951 0.000000 11 H 4.610888 2.094736 1.075165 3.040703 1.824397 12 C 2.142787 3.897406 5.043499 4.125416 5.974684 13 C 2.826087 5.043499 6.256837 5.087150 7.134040 14 H 2.925288 4.125416 5.087150 4.600632 6.103862 15 H 3.836244 5.974684 7.134040 6.103862 8.058840 16 H 2.826184 5.274146 6.559548 5.093789 7.331690 11 12 13 14 15 11 H 0.000000 12 C 5.274146 0.000000 13 C 6.559548 1.316058 0.000000 14 H 5.093789 1.076446 2.068288 0.000000 15 H 7.331690 2.090570 1.073278 2.407951 0.000000 16 H 7.015647 2.094736 1.075165 3.040703 1.824397 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771237 0.008164 0.000267 2 6 0 0.771237 -0.008164 -0.000267 3 1 0 -1.130537 -0.526155 -0.874086 4 1 0 -1.130135 -0.525966 0.874932 5 1 0 1.130135 0.525966 -0.874932 6 1 0 1.130537 0.526155 0.874086 7 6 0 -1.335221 1.419376 0.000299 8 6 0 -2.618294 1.712174 -0.000455 9 1 0 -0.612621 2.217239 -0.000665 10 1 0 -2.965862 2.727615 -0.001544 11 1 0 -3.376710 0.950081 -0.000732 12 6 0 1.335221 -1.419376 -0.000299 13 6 0 2.618294 -1.712174 0.000455 14 1 0 0.612621 -2.217239 0.000665 15 1 0 2.965862 -2.727615 0.001544 16 1 0 3.376710 -0.950081 0.000732 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1214692 1.2729849 1.2184726 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0832134316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.05D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000242 0.000026 -0.000011 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685395849 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078836 -0.000001446 0.000037233 2 6 0.000078836 0.000001446 -0.000037233 3 1 0.000002322 0.000026192 -0.000046078 4 1 0.000037616 0.000016187 0.000036942 5 1 -0.000037616 -0.000016187 -0.000036942 6 1 -0.000002322 -0.000026192 0.000046078 7 6 -0.000101502 0.000032658 -0.000158586 8 6 0.000048231 -0.000034651 -0.000025291 9 1 0.000023326 0.000023541 0.000065452 10 1 0.000056755 -0.000006793 0.000029762 11 1 0.000001413 -0.000035144 0.000029771 12 6 0.000101502 -0.000032658 0.000158586 13 6 -0.000048231 0.000034651 0.000025291 14 1 -0.000023326 -0.000023541 -0.000065452 15 1 -0.000056755 0.000006793 -0.000029762 16 1 -0.000001413 0.000035144 -0.000029771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158586 RMS 0.000052362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120791 RMS 0.000034784 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.39D-06 DEPred=-3.16D-06 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9587D-02 Trust test= 7.56D-01 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01250 0.02340 Eigenvalues --- 0.02681 0.02681 0.02686 0.02866 0.03968 Eigenvalues --- 0.04135 0.05175 0.05320 0.09157 0.09345 Eigenvalues --- 0.12745 0.13071 0.14056 0.14748 0.16000 Eigenvalues --- 0.16000 0.16000 0.16229 0.20049 0.21962 Eigenvalues --- 0.22000 0.23953 0.27338 0.28519 0.30165 Eigenvalues --- 0.36709 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37372 0.37601 Eigenvalues --- 0.53930 0.59475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.21567805D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67998 0.23067 0.08934 Iteration 1 RMS(Cart)= 0.00052194 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000041 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91502 0.00001 0.00013 -0.00011 0.00002 2.91504 R2 2.05197 0.00002 0.00001 0.00004 0.00005 2.05203 R3 2.05202 0.00001 0.00003 -0.00003 0.00000 2.05202 R4 2.87189 -0.00003 0.00029 -0.00037 -0.00008 2.87180 R5 2.05202 0.00001 0.00003 -0.00003 0.00000 2.05202 R6 2.05197 0.00002 0.00001 0.00004 0.00005 2.05203 R7 2.87189 -0.00003 0.00029 -0.00037 -0.00008 2.87180 R8 2.48699 -0.00012 -0.00011 -0.00009 -0.00020 2.48679 R9 2.03419 0.00003 0.00004 0.00002 0.00006 2.03425 R10 2.02820 -0.00002 -0.00004 -0.00002 -0.00006 2.02814 R11 2.03177 0.00002 0.00006 -0.00001 0.00005 2.03182 R12 2.48699 -0.00012 -0.00011 -0.00009 -0.00020 2.48679 R13 2.03419 0.00003 0.00004 0.00002 0.00006 2.03425 R14 2.02820 -0.00002 -0.00004 -0.00002 -0.00006 2.02814 R15 2.03177 0.00002 0.00006 -0.00001 0.00005 2.03182 A1 1.90221 0.00000 -0.00004 0.00004 0.00001 1.90222 A2 1.90241 -0.00004 -0.00012 -0.00012 -0.00024 1.90217 A3 1.96158 0.00003 0.00001 -0.00004 -0.00003 1.96155 A4 1.87254 0.00003 0.00038 0.00006 0.00044 1.87298 A5 1.91150 -0.00002 -0.00012 0.00002 -0.00011 1.91140 A6 1.91143 0.00000 -0.00009 0.00005 -0.00004 1.91139 A7 1.90241 -0.00004 -0.00012 -0.00012 -0.00024 1.90217 A8 1.90221 0.00000 -0.00004 0.00004 0.00001 1.90222 A9 1.96158 0.00003 0.00001 -0.00004 -0.00003 1.96155 A10 1.87254 0.00003 0.00038 0.00006 0.00044 1.87298 A11 1.91143 0.00000 -0.00009 0.00005 -0.00004 1.91139 A12 1.91150 -0.00002 -0.00012 0.00002 -0.00011 1.91140 A13 2.17535 -0.00005 -0.00028 0.00005 -0.00023 2.17512 A14 2.02545 0.00002 -0.00028 0.00041 0.00014 2.02559 A15 2.08238 0.00003 0.00056 -0.00046 0.00010 2.08247 A16 2.12494 -0.00005 0.00004 -0.00033 -0.00029 2.12465 A17 2.12942 0.00000 -0.00018 0.00016 -0.00002 2.12940 A18 2.02883 0.00005 0.00014 0.00017 0.00031 2.02914 A19 2.17535 -0.00005 -0.00028 0.00005 -0.00023 2.17512 A20 2.02545 0.00002 -0.00028 0.00041 0.00014 2.02559 A21 2.08238 0.00003 0.00056 -0.00046 0.00010 2.08247 A22 2.12494 -0.00005 0.00004 -0.00033 -0.00029 2.12465 A23 2.12942 0.00000 -0.00018 0.00016 -0.00002 2.12940 A24 2.02883 0.00005 0.00014 0.00017 0.00031 2.02914 D1 1.10304 -0.00002 -0.00037 -0.00002 -0.00040 1.10264 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01930 -0.00001 -0.00018 0.00002 -0.00015 -1.01945 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.10304 0.00002 0.00037 0.00002 0.00040 -1.10264 D6 1.01926 0.00000 0.00020 0.00005 0.00024 1.01950 D7 -1.01926 0.00000 -0.00020 -0.00005 -0.00024 -1.01950 D8 1.01930 0.00001 0.00018 -0.00002 0.00015 1.01945 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14052 0.00003 0.00081 0.00024 0.00105 3.14157 D11 0.00064 -0.00001 -0.00054 -0.00021 -0.00074 -0.00010 D12 1.02353 0.00003 0.00093 0.00021 0.00114 1.02467 D13 -2.11635 -0.00001 -0.00041 -0.00024 -0.00065 -2.11700 D14 -1.02549 0.00001 0.00059 0.00010 0.00069 -1.02479 D15 2.11782 -0.00004 -0.00075 -0.00035 -0.00110 2.11672 D16 -3.14052 -0.00003 -0.00081 -0.00024 -0.00105 -3.14157 D17 -0.00064 0.00001 0.00054 0.00021 0.00074 0.00010 D18 1.02549 -0.00001 -0.00059 -0.00010 -0.00069 1.02479 D19 -2.11782 0.00004 0.00075 0.00035 0.00110 -2.11672 D20 -1.02353 -0.00003 -0.00093 -0.00021 -0.00114 -1.02467 D21 2.11635 0.00001 0.00041 0.00024 0.00065 2.11700 D22 -3.14033 -0.00005 -0.00082 -0.00077 -0.00159 3.14126 D23 0.00048 0.00000 -0.00066 0.00052 -0.00014 0.00034 D24 -0.00051 0.00000 0.00056 -0.00031 0.00025 -0.00026 D25 3.14030 0.00005 0.00072 0.00099 0.00171 -3.14118 D26 3.14033 0.00005 0.00082 0.00077 0.00159 -3.14126 D27 -0.00048 0.00000 0.00066 -0.00052 0.00014 -0.00034 D28 0.00051 0.00000 -0.00056 0.00031 -0.00025 0.00026 D29 -3.14030 -0.00005 -0.00072 -0.00099 -0.00171 3.14118 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001694 0.001800 YES RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-4.328156D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5426 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0859 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0859 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5197 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0859 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0859 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5197 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = -0.0001 ! ! R9 R(7,9) 1.0764 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0733 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0752 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = -0.0001 ! ! R13 R(12,14) 1.0764 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0752 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9889 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9999 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.3903 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.2888 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.5211 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.5171 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.9999 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.9889 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.3903 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.2888 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.5171 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.5211 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.6386 -DE/DX = 0.0 ! ! A14 A(1,7,9) 116.05 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.3113 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.75 -DE/DX = -0.0001 ! ! A17 A(7,8,11) 122.0067 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2433 -DE/DX = 0.0001 ! ! A19 A(2,12,13) 124.6386 -DE/DX = 0.0 ! ! A20 A(2,12,14) 116.05 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.3113 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.75 -DE/DX = -0.0001 ! ! A23 A(12,13,16) 122.0067 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2433 -DE/DX = 0.0001 ! ! D1 D(3,1,2,5) 63.1994 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -58.4016 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 180.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -63.1994 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 58.399 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -58.399 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.4016 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 179.9383 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 0.0367 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 58.6439 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -121.2576 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -58.7561 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 121.3423 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -179.9383 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -0.0367 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 58.7561 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -121.3423 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -58.6439 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 121.2576 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 180.0722 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.0273 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.0292 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -180.0741 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -180.0722 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.0273 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.0292 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 180.0741 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746784 0.593176 -0.000131 2 6 0 2.289258 0.576849 -0.000665 3 1 0 0.387484 0.058858 -0.874484 4 1 0 0.387886 0.059046 0.874534 5 1 0 2.648156 1.110978 -0.875330 6 1 0 2.648558 1.111167 0.873688 7 6 0 0.182800 2.004389 -0.000099 8 6 0 -1.100273 2.297186 -0.000853 9 1 0 0.905400 2.802251 -0.001063 10 1 0 -1.447841 3.312628 -0.001942 11 1 0 -1.858689 1.535094 -0.001130 12 6 0 2.853242 -0.834364 -0.000697 13 6 0 4.136315 -1.127161 0.000057 14 1 0 2.130642 -1.632226 0.000266 15 1 0 4.483883 -2.142603 0.001146 16 1 0 4.894731 -0.365069 0.000334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542561 0.000000 3 H 1.085857 2.156065 0.000000 4 H 1.085882 2.156225 1.749018 0.000000 5 H 2.156225 1.085882 2.493510 3.045883 0.000000 6 H 2.156065 1.085857 3.045639 2.493510 1.749018 7 C 1.519737 2.544609 2.142787 2.142755 2.764451 8 C 2.513020 3.801116 2.826087 2.826692 4.027718 9 H 2.214763 2.620588 2.925288 2.925690 2.581074 10 H 3.494539 4.631457 3.836244 3.837173 4.731517 11 H 2.770505 4.257194 2.826184 2.827119 4.610396 12 C 2.544609 1.519737 2.764291 2.764451 2.142755 13 C 3.801116 2.513020 4.028051 4.027718 2.826692 14 H 2.620588 2.214763 2.581386 2.581074 2.925690 15 H 4.631457 3.494539 4.732192 4.731517 3.837173 16 H 4.257194 2.770505 4.610888 4.610396 2.827119 6 7 8 9 10 6 H 0.000000 7 C 2.764291 0.000000 8 C 4.028051 1.316058 0.000000 9 H 2.581386 1.076446 2.068288 0.000000 10 H 4.732192 2.090570 1.073278 2.407951 0.000000 11 H 4.610888 2.094736 1.075165 3.040703 1.824397 12 C 2.142787 3.897406 5.043499 4.125416 5.974684 13 C 2.826087 5.043499 6.256837 5.087150 7.134040 14 H 2.925288 4.125416 5.087150 4.600632 6.103862 15 H 3.836244 5.974684 7.134040 6.103862 8.058840 16 H 2.826184 5.274146 6.559548 5.093789 7.331690 11 12 13 14 15 11 H 0.000000 12 C 5.274146 0.000000 13 C 6.559548 1.316058 0.000000 14 H 5.093789 1.076446 2.068288 0.000000 15 H 7.331690 2.090570 1.073278 2.407951 0.000000 16 H 7.015647 2.094736 1.075165 3.040703 1.824397 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771237 0.008164 0.000267 2 6 0 0.771237 -0.008164 -0.000267 3 1 0 -1.130537 -0.526155 -0.874086 4 1 0 -1.130135 -0.525966 0.874932 5 1 0 1.130135 0.525966 -0.874932 6 1 0 1.130537 0.526155 0.874086 7 6 0 -1.335221 1.419376 0.000299 8 6 0 -2.618294 1.712174 -0.000455 9 1 0 -0.612621 2.217239 -0.000665 10 1 0 -2.965862 2.727615 -0.001544 11 1 0 -3.376710 0.950081 -0.000732 12 6 0 1.335221 -1.419376 -0.000299 13 6 0 2.618294 -1.712174 0.000455 14 1 0 0.612621 -2.217239 0.000665 15 1 0 2.965862 -2.727615 0.001544 16 1 0 3.376710 -0.950081 0.000732 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1214692 1.2729849 1.2184726 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17351 -11.17348 -11.16896 -11.16874 -11.15666 Alpha occ. eigenvalues -- -11.15665 -1.09757 -1.05310 -0.98057 -0.86047 Alpha occ. eigenvalues -- -0.77087 -0.74880 -0.64442 -0.62788 -0.61651 Alpha occ. eigenvalues -- -0.60506 -0.56237 -0.51654 -0.48922 -0.48622 Alpha occ. eigenvalues -- -0.46572 -0.36149 -0.36063 Alpha virt. eigenvalues -- 0.17035 0.19814 0.27903 0.29486 0.30674 Alpha virt. eigenvalues -- 0.31560 0.32227 0.33853 0.36171 0.36525 Alpha virt. eigenvalues -- 0.40249 0.41888 0.46771 0.47081 0.51368 Alpha virt. eigenvalues -- 0.59320 0.59963 0.87693 0.88191 0.94264 Alpha virt. eigenvalues -- 0.96098 0.99219 1.01395 1.03227 1.06551 Alpha virt. eigenvalues -- 1.07004 1.09570 1.11757 1.12247 1.15405 Alpha virt. eigenvalues -- 1.19698 1.22042 1.29018 1.32686 1.33983 Alpha virt. eigenvalues -- 1.36147 1.39296 1.40188 1.41263 1.42022 Alpha virt. eigenvalues -- 1.43539 1.48214 1.59481 1.62632 1.64577 Alpha virt. eigenvalues -- 1.73121 1.75546 2.02174 2.06295 2.16479 Alpha virt. eigenvalues -- 2.64460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.443521 0.248136 0.386306 0.386280 -0.045192 -0.045226 2 C 0.248136 5.443521 -0.045226 -0.045192 0.386280 0.386306 3 H 0.386306 -0.045226 0.498415 -0.024853 -0.002035 0.003168 4 H 0.386280 -0.045192 -0.024853 0.498426 0.003166 -0.002035 5 H -0.045192 0.386280 -0.002035 0.003166 0.498426 -0.024853 6 H -0.045226 0.386306 0.003168 -0.002035 -0.024853 0.498415 7 C 0.266737 -0.067723 -0.046608 -0.046614 -0.000260 -0.000253 8 C -0.081760 0.002761 -0.001525 -0.001512 0.000061 0.000061 9 H -0.039625 -0.003002 0.001870 0.001869 0.001267 0.001265 10 H 0.002465 -0.000062 -0.000021 -0.000021 0.000000 0.000000 11 H -0.001211 0.000003 0.000767 0.000766 0.000002 0.000002 12 C -0.067723 0.266737 -0.000253 -0.000260 -0.046614 -0.046608 13 C 0.002761 -0.081760 0.000061 0.000061 -0.001512 -0.001525 14 H -0.003002 -0.039625 0.001265 0.001267 0.001869 0.001870 15 H -0.000062 0.002465 0.000000 0.000000 -0.000021 -0.000021 16 H 0.000003 -0.001211 0.000002 0.000002 0.000766 0.000767 7 8 9 10 11 12 1 C 0.266737 -0.081760 -0.039625 0.002465 -0.001211 -0.067723 2 C -0.067723 0.002761 -0.003002 -0.000062 0.000003 0.266737 3 H -0.046608 -0.001525 0.001870 -0.000021 0.000767 -0.000253 4 H -0.046614 -0.001512 0.001869 -0.000021 0.000766 -0.000260 5 H -0.000260 0.000061 0.001267 0.000000 0.000002 -0.046614 6 H -0.000253 0.000061 0.001265 0.000000 0.000002 -0.046608 7 C 5.264301 0.549340 0.401263 -0.050322 -0.055615 0.003851 8 C 0.549340 5.200742 -0.042189 0.396837 0.400626 -0.000054 9 H 0.401263 -0.042189 0.455372 -0.002251 0.002301 0.000069 10 H -0.050322 0.396837 -0.002251 0.464513 -0.021773 0.000000 11 H -0.055615 0.400626 0.002301 -0.021773 0.469968 0.000001 12 C 0.003851 -0.000054 0.000069 0.000000 0.000001 5.264301 13 C -0.000054 0.000000 -0.000001 0.000000 0.000000 0.549340 14 H 0.000069 -0.000001 0.000004 0.000000 0.000000 0.401263 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.050322 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.055615 13 14 15 16 1 C 0.002761 -0.003002 -0.000062 0.000003 2 C -0.081760 -0.039625 0.002465 -0.001211 3 H 0.000061 0.001265 0.000000 0.000002 4 H 0.000061 0.001267 0.000000 0.000002 5 H -0.001512 0.001869 -0.000021 0.000766 6 H -0.001525 0.001870 -0.000021 0.000767 7 C -0.000054 0.000069 0.000000 0.000001 8 C 0.000000 -0.000001 0.000000 0.000000 9 H -0.000001 0.000004 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.549340 0.401263 -0.050322 -0.055615 13 C 5.200742 -0.042189 0.396837 0.400626 14 H -0.042189 0.455372 -0.002251 0.002301 15 H 0.396837 -0.002251 0.464513 -0.021773 16 H 0.400626 0.002301 -0.021773 0.469968 Mulliken charges: 1 1 C -0.452406 2 C -0.452406 3 H 0.228668 4 H 0.228650 5 H 0.228650 6 H 0.228668 7 C -0.218113 8 C -0.423387 9 H 0.221788 10 H 0.210636 11 H 0.204164 12 C -0.218113 13 C -0.423387 14 H 0.221788 15 H 0.210636 16 H 0.204164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004911 2 C 0.004911 7 C 0.003675 8 C -0.008586 12 C 0.003675 13 C -0.008586 Electronic spatial extent (au): = 969.5542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6357 YY= -37.2568 ZZ= -42.3505 XY= 1.0684 XZ= 0.0085 YZ= -0.0092 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4453 YY= 1.8242 ZZ= -3.2695 XY= 1.0684 XZ= 0.0085 YZ= -0.0092 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -772.7227 YYYY= -433.6015 ZZZZ= -56.5151 XXXY= 237.3805 XXXZ= 0.0461 YYYX= 230.3820 YYYZ= -0.0329 ZZZX= -0.0510 ZZZY= 0.0383 XXYY= -199.9944 XXZZ= -164.9751 YYZZ= -99.3332 XXYZ= -0.0496 YYXZ= 0.0435 ZZXY= 99.4960 N-N= 2.110832134316D+02 E-N=-9.603135379195D+02 KE= 2.312672030745D+02 Symmetry AG KE= 1.172004152203D+02 Symmetry AU KE= 1.140667878542D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP70|FOpt|RHF|3-21G|C6H10|BL2011|11-Mar-20 14|0||# opt hf/3-21g geom=connectivity||opt_anti_attempt1||0,1|C,0.746 7838999,0.593175964,-0.0001312501|C,2.2892579201,0.5768487756,-0.00066 52333|H,0.3874843161,0.0588575171,-0.874484485|H,0.3878862314,0.059046 2589,0.8745336136|H,2.6481555886,1.1109784807,-0.8753300971|H,2.648557 5039,1.1111672225,0.8736880015|C,0.1828002719,2.0043888156,-0.00009908 71|C,-1.100272989,2.2971860346,-0.0008530113|H,0.9053997042,2.80225121 1,-0.0010627663|H,-1.4478410045,3.3126277537,-0.0019421971|H,-1.858689 1451,1.5350936239,-0.0011300883|C,2.8532415481,-0.834364076,-0.0006973 964|C,4.136314809,-1.127161295,0.0000565279|H,2.1306421158,-1.63222647 15,0.0002662828|H,4.4838828245,-2.1426030141,0.0011457137|H,4.89473096 51,-0.3650688844,0.0003336048||Version=EM64W-G09RevD.01|State=1-AG|HF= -231.6853958|RMSD=2.088e-009|RMSF=5.236e-005|Dipole=0.,0.,0.|Quadrupol e=1.0745721,1.3562487,-2.4308208,0.7943491,0.0062931,-0.0068309|PG=CI [X(C6H10)]||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 13:41:17 2014.