Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7964. 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-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\Work 09-12\Optimizi ng chair and boat transition structures\chair_opt_irc_minimization.chk Default route: MaxDisk=10GB --------------------------------- # opt rhf/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=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.20242 -0.4236 1.47182 H 0.11953 -1.49776 1.4675 C 1.22302 0.14673 0.51948 H 2.20633 -0.24182 0.77098 H 1.26316 1.2263 0.61909 C -0.56633 0.28656 2.26942 H -1.28036 -0.17412 2.92515 H -0.51677 1.36002 2.29794 C -0.35937 0.42947 -1.43982 H -0.35674 1.50663 -1.41913 C -1.42754 -0.21203 -1.86288 H -2.30609 0.30818 -2.19388 H -1.47016 -1.28575 -1.89281 C 0.90861 -0.22641 -0.95412 H 1.74041 0.09429 -1.57572 H 0.82911 -1.30451 -1.0457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.5079 estimate D2E/DX2 ! ! R3 R(1,6) 1.3159 estimate D2E/DX2 ! ! R4 R(3,4) 1.0868 estimate D2E/DX2 ! ! R5 R(3,5) 1.0849 estimate D2E/DX2 ! ! R6 R(3,14) 1.5523 estimate D2E/DX2 ! ! R7 R(6,7) 1.0733 estimate D2E/DX2 ! ! R8 R(6,8) 1.075 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.3159 estimate D2E/DX2 ! ! R11 R(9,14) 1.5079 estimate D2E/DX2 ! ! R12 R(11,12) 1.0733 estimate D2E/DX2 ! ! R13 R(11,13) 1.075 estimate D2E/DX2 ! ! R14 R(14,15) 1.0868 estimate D2E/DX2 ! ! R15 R(14,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.2541 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.7079 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0368 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.3299 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.0852 estimate D2E/DX2 ! ! A6 A(1,3,14) 111.8103 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.5204 estimate D2E/DX2 ! ! A8 A(4,3,14) 108.4821 estimate D2E/DX2 ! ! A9 A(5,3,14) 109.5024 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.8244 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.8761 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.2991 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.7079 estimate D2E/DX2 ! ! A14 A(10,9,14) 115.254 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0369 estimate D2E/DX2 ! ! A16 A(9,11,12) 121.8245 estimate D2E/DX2 ! ! A17 A(9,11,13) 121.8761 estimate D2E/DX2 ! ! A18 A(12,11,13) 116.299 estimate D2E/DX2 ! ! A19 A(3,14,9) 111.8104 estimate D2E/DX2 ! ! A20 A(3,14,15) 108.4821 estimate D2E/DX2 ! ! A21 A(3,14,16) 109.5024 estimate D2E/DX2 ! ! A22 A(9,14,15) 109.33 estimate D2E/DX2 ! ! A23 A(9,14,16) 110.0852 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5203 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -59.968 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -177.8695 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 60.1792 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 120.4227 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 2.5212 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -119.4301 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 0.1279 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -179.6433 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 179.7211 estimate D2E/DX2 ! ! D10 D(3,1,6,8) -0.0501 estimate D2E/DX2 ! ! D11 D(1,3,14,9) 66.8237 estimate D2E/DX2 ! ! D12 D(1,3,14,15) -172.534 estimate D2E/DX2 ! ! D13 D(1,3,14,16) -55.4618 estimate D2E/DX2 ! ! D14 D(4,3,14,9) -172.5341 estimate D2E/DX2 ! ! D15 D(4,3,14,15) -51.8918 estimate D2E/DX2 ! ! D16 D(4,3,14,16) 65.1804 estimate D2E/DX2 ! ! D17 D(5,3,14,9) -55.4618 estimate D2E/DX2 ! ! D18 D(5,3,14,15) 65.1805 estimate D2E/DX2 ! ! D19 D(5,3,14,16) -177.7473 estimate D2E/DX2 ! ! D20 D(10,9,11,12) 0.1279 estimate D2E/DX2 ! ! D21 D(10,9,11,13) -179.6432 estimate D2E/DX2 ! ! D22 D(14,9,11,12) 179.7211 estimate D2E/DX2 ! ! D23 D(14,9,11,13) -0.0501 estimate D2E/DX2 ! ! D24 D(10,9,14,3) 60.1792 estimate D2E/DX2 ! ! D25 D(10,9,14,15) -59.9681 estimate D2E/DX2 ! ! D26 D(10,9,14,16) -177.8695 estimate D2E/DX2 ! ! D27 D(11,9,14,3) -119.4301 estimate D2E/DX2 ! ! D28 D(11,9,14,15) 120.4227 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 2.5212 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 0.202420 -0.423602 1.471820 2 1 0 0.119531 -1.497759 1.467496 3 6 0 1.223023 0.146727 0.519482 4 1 0 2.206332 -0.241819 0.770982 5 1 0 1.263156 1.226301 0.619087 6 6 0 -0.566330 0.286563 2.269421 7 1 0 -1.280358 -0.174117 2.925146 8 1 0 -0.516772 1.360019 2.297944 9 6 0 -0.359371 0.429468 -1.439818 10 1 0 -0.356743 1.506626 -1.419128 11 6 0 -1.427536 -0.212032 -1.862875 12 1 0 -2.306090 0.308178 -2.193875 13 1 0 -1.470160 -1.285747 -1.892812 14 6 0 0.908610 -0.226407 -0.954119 15 1 0 1.740408 0.094290 -1.575716 16 1 0 0.829108 -1.304510 -1.045696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077359 0.000000 3 C 1.507930 2.195623 0.000000 4 H 2.130700 2.533230 1.086792 0.000000 5 H 2.138807 3.073789 1.084902 1.751579 0.000000 6 C 1.315856 2.072992 2.506716 3.195647 2.636992 7 H 2.091179 2.415877 3.486700 4.099026 3.707903 8 H 2.093089 3.043258 2.768012 3.508959 2.450425 9 C 3.085607 3.520799 2.534318 3.452694 2.739822 10 H 3.520799 4.193538 2.846611 3.797762 2.618583 11 C 3.717756 3.890743 3.581870 4.488105 3.933035 12 H 4.501716 4.748756 4.454549 5.427230 4.636294 13 H 3.855070 3.723404 3.889007 4.658560 4.482303 14 C 2.534318 2.846612 1.552284 2.158771 2.170493 15 H 3.452694 3.797763 2.158771 2.415998 2.515229 16 H 2.739822 2.618583 2.170493 2.515229 3.060213 6 7 8 9 10 6 C 0.000000 7 H 1.073330 0.000000 8 H 1.074978 1.824834 0.000000 9 C 3.717756 4.501716 3.855070 0.000000 10 H 3.890742 4.748755 3.723403 1.077360 0.000000 11 C 4.250429 4.790433 4.540182 1.315856 2.072992 12 H 4.790432 5.243006 4.948178 2.091179 2.415878 13 H 4.540182 4.948178 5.046926 2.093088 3.043258 14 C 3.581871 4.454550 3.889007 1.507929 2.195622 15 H 4.488105 5.427230 4.658559 2.130700 2.533230 16 H 3.933035 4.636294 4.482303 2.138807 3.073789 11 12 13 14 15 11 C 0.000000 12 H 1.073330 0.000000 13 H 1.074978 1.824833 0.000000 14 C 2.506715 3.486699 2.768012 0.000000 15 H 3.195647 4.099026 3.508960 1.086792 0.000000 16 H 2.636993 3.707903 2.450427 1.084902 1.751579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645174 -1.401426 -0.082659 2 1 0 1.706152 -1.218806 -0.123643 3 6 0 -0.071139 -0.772875 1.085960 4 1 0 0.346356 -1.157281 2.012808 5 1 0 -1.122493 -1.039824 1.065857 6 6 0 0.071139 -2.124023 -1.020643 7 1 0 0.631576 -2.544286 -1.833864 8 1 0 -0.985222 -2.323188 -1.017102 9 6 0 -0.645174 1.401426 -0.082659 10 1 0 -1.706152 1.218806 -0.123643 11 6 0 -0.071139 2.124023 -1.020643 12 1 0 -0.631576 2.544286 -1.833864 13 1 0 0.985222 2.323188 -1.017102 14 6 0 0.071139 0.772875 1.085960 15 1 0 -0.346356 1.157281 2.012808 16 1 0 1.122493 1.039824 1.065857 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5550370 2.2643458 1.8188863 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1738230125 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= 6.33D-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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. 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) = -231.691596990 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16963 -11.16938 -11.16861 -11.16841 -11.15423 Alpha occ. eigenvalues -- -11.15422 -1.09882 -1.04760 -0.97670 -0.86524 Alpha occ. eigenvalues -- -0.75740 -0.75501 -0.64792 -0.63609 -0.60042 Alpha occ. eigenvalues -- -0.59555 -0.55567 -0.52028 -0.50175 -0.47262 Alpha occ. eigenvalues -- -0.46657 -0.36016 -0.35712 Alpha virt. eigenvalues -- 0.19272 0.19336 0.28423 0.28957 0.30619 Alpha virt. eigenvalues -- 0.32699 0.33146 0.35932 0.36265 0.37611 Alpha virt. eigenvalues -- 0.38431 0.38651 0.43721 0.50285 0.52778 Alpha virt. eigenvalues -- 0.59459 0.61904 0.84887 0.89874 0.93249 Alpha virt. eigenvalues -- 0.94379 0.95002 1.01858 1.02678 1.05404 Alpha virt. eigenvalues -- 1.08899 1.09175 1.11867 1.12263 1.14766 Alpha virt. eigenvalues -- 1.19775 1.22849 1.28114 1.30642 1.34595 Alpha virt. eigenvalues -- 1.34973 1.37116 1.40143 1.40354 1.44188 Alpha virt. eigenvalues -- 1.46273 1.48924 1.62458 1.62976 1.66551 Alpha virt. eigenvalues -- 1.71779 1.77737 1.97622 2.18351 2.27390 Alpha virt. eigenvalues -- 2.48351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267681 0.398241 0.268624 -0.048502 -0.050022 0.548418 2 H 0.398241 0.462294 -0.041341 -0.000408 0.002264 -0.040386 3 C 0.268624 -0.041341 5.459576 0.387644 0.391175 -0.078567 4 H -0.048502 -0.000408 0.387644 0.504417 -0.023289 0.000871 5 H -0.050022 0.002264 0.391175 -0.023289 0.500404 0.001898 6 C 0.548418 -0.040386 -0.078567 0.000871 0.001898 5.186045 7 H -0.051175 -0.002169 0.002622 -0.000063 0.000054 0.396284 8 H -0.054784 0.002327 -0.001998 0.000068 0.002352 0.399835 9 C 0.001171 0.000147 -0.091574 0.003915 -0.001471 0.000805 10 H 0.000147 0.000013 -0.000230 -0.000031 0.001937 0.000029 11 C 0.000805 0.000029 0.000752 -0.000048 0.000113 -0.000022 12 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000008 13 H 0.000055 0.000032 -0.000005 0.000000 0.000005 0.000001 14 C -0.091574 -0.000230 0.246853 -0.044769 -0.041265 0.000752 15 H 0.003915 -0.000031 -0.044769 -0.001524 -0.001025 -0.000048 16 H -0.001471 0.001937 -0.041265 -0.001025 0.002896 0.000113 7 8 9 10 11 12 1 C -0.051175 -0.054784 0.001171 0.000147 0.000805 0.000007 2 H -0.002169 0.002327 0.000147 0.000013 0.000029 0.000000 3 C 0.002622 -0.001998 -0.091574 -0.000230 0.000752 -0.000071 4 H -0.000063 0.000068 0.003915 -0.000031 -0.000048 0.000001 5 H 0.000054 0.002352 -0.001471 0.001937 0.000113 0.000000 6 C 0.396284 0.399835 0.000805 0.000029 -0.000022 0.000008 7 H 0.467643 -0.021813 0.000007 0.000000 0.000008 0.000000 8 H -0.021813 0.471593 0.000055 0.000032 0.000001 0.000000 9 C 0.000007 0.000055 5.267681 0.398241 0.548418 -0.051175 10 H 0.000000 0.000032 0.398241 0.462294 -0.040386 -0.002169 11 C 0.000008 0.000001 0.548418 -0.040386 5.186045 0.396284 12 H 0.000000 0.000000 -0.051175 -0.002169 0.396284 0.467643 13 H 0.000000 0.000000 -0.054784 0.002327 0.399835 -0.021813 14 C -0.000071 -0.000005 0.268624 -0.041341 -0.078567 0.002622 15 H 0.000001 0.000000 -0.048502 -0.000408 0.000871 -0.000063 16 H 0.000000 0.000005 -0.050022 0.002264 0.001898 0.000054 13 14 15 16 1 C 0.000055 -0.091574 0.003915 -0.001471 2 H 0.000032 -0.000230 -0.000031 0.001937 3 C -0.000005 0.246853 -0.044769 -0.041265 4 H 0.000000 -0.044769 -0.001524 -0.001025 5 H 0.000005 -0.041265 -0.001025 0.002896 6 C 0.000001 0.000752 -0.000048 0.000113 7 H 0.000000 -0.000071 0.000001 0.000000 8 H 0.000000 -0.000005 0.000000 0.000005 9 C -0.054784 0.268624 -0.048502 -0.050022 10 H 0.002327 -0.041341 -0.000408 0.002264 11 C 0.399835 -0.078567 0.000871 0.001898 12 H -0.021813 0.002622 -0.000063 0.000054 13 H 0.471593 -0.001998 0.000068 0.002352 14 C -0.001998 5.459576 0.387644 0.391175 15 H 0.000068 0.387644 0.504417 -0.023289 16 H 0.002352 0.391175 -0.023289 0.500404 Mulliken charges: 1 1 C -0.191536 2 H 0.217280 3 C -0.457426 4 H 0.222741 5 H 0.213974 6 C -0.416036 7 H 0.208671 8 H 0.202332 9 C -0.191536 10 H 0.217280 11 C -0.416036 12 H 0.208671 13 H 0.202332 14 C -0.457426 15 H 0.222741 16 H 0.213974 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025743 3 C -0.020711 6 C -0.005033 9 C 0.025743 11 C -0.005033 14 C -0.020711 Electronic spatial extent (au): = 725.0951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3653 Tot= 0.3653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4027 YY= -41.8449 ZZ= -38.2216 XY= 0.8865 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4203 YY= -3.0218 ZZ= 0.6015 XY= 0.8865 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.9302 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0343 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.6889 XYZ= 0.7877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.0597 YYYY= -678.8482 ZZZZ= -257.8363 XXXY= 35.2282 XXXZ= 0.0000 YYYX= 46.0714 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.6568 XXZZ= -61.5047 YYZZ= -133.4171 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.2651 N-N= 2.191738230125D+02 E-N=-9.766070706687D+02 KE= 2.312750493702D+02 Symmetry A KE= 1.166869420513D+02 Symmetry B KE= 1.145881073189D+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 -0.000323539 0.000100385 0.000244620 2 1 -0.000044544 0.000339044 0.000019858 3 6 0.000004777 -0.000028834 0.000012414 4 1 -0.000032494 0.000003805 -0.000009094 5 1 0.000000407 -0.000040645 0.000004342 6 6 0.000368317 -0.000000280 -0.000072837 7 1 0.000011380 0.000026986 0.000011631 8 1 0.000057562 -0.000353363 -0.000014241 9 6 -0.000399719 -0.000073349 -0.000097149 10 1 -0.000072941 -0.000334652 0.000004097 11 6 0.000366465 -0.000027187 -0.000076984 12 1 0.000003960 -0.000027559 -0.000014759 13 1 0.000083716 0.000348082 -0.000014566 14 6 0.000001596 0.000028596 -0.000013713 15 1 -0.000026533 -0.000001598 0.000021130 16 1 0.000001589 0.000040570 -0.000004749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399719 RMS 0.000153581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698659 RMS 0.000201712 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00661 0.00661 0.01727 0.01727 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04151 Eigenvalues --- 0.04151 0.05427 0.05427 0.09188 0.09188 Eigenvalues --- 0.12734 0.12734 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27458 0.31559 0.31559 Eigenvalues --- 0.35186 0.35186 0.35409 0.35409 0.36315 Eigenvalues --- 0.36315 0.36608 0.36608 0.36812 0.36812 Eigenvalues --- 0.62975 0.62975 RFO step: Lambda=-4.33334987D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02397227 RMS(Int)= 0.00018522 Iteration 2 RMS(Cart)= 0.00027095 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000175 ClnCor: largest displacement from symmetrization is 9.36D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03591 -0.00033 0.00000 -0.00092 -0.00092 2.03499 R2 2.84957 0.00003 0.00000 0.00009 0.00009 2.84967 R3 2.48661 -0.00048 0.00000 -0.00076 -0.00076 2.48585 R4 2.05374 -0.00003 0.00000 -0.00009 -0.00009 2.05365 R5 2.05017 -0.00004 0.00000 -0.00011 -0.00011 2.05005 R6 2.93339 0.00021 0.00000 0.00075 0.00075 2.93414 R7 2.02830 -0.00001 0.00000 -0.00003 -0.00003 2.02827 R8 2.03141 -0.00035 0.00000 -0.00096 -0.00096 2.03046 R9 2.03591 -0.00033 0.00000 -0.00092 -0.00092 2.03499 R10 2.48661 -0.00048 0.00000 -0.00076 -0.00076 2.48585 R11 2.84957 0.00003 0.00000 0.00009 0.00009 2.84967 R12 2.02830 -0.00001 0.00000 -0.00003 -0.00003 2.02827 R13 2.03141 -0.00035 0.00000 -0.00096 -0.00096 2.03046 R14 2.05374 -0.00003 0.00000 -0.00009 -0.00009 2.05365 R15 2.05017 -0.00004 0.00000 -0.00011 -0.00011 2.05005 A1 2.01156 0.00009 0.00000 0.00051 0.00050 2.01207 A2 2.08930 -0.00004 0.00000 -0.00029 -0.00029 2.08901 A3 2.18230 -0.00004 0.00000 -0.00019 -0.00019 2.18211 A4 1.90817 -0.00016 0.00000 -0.00092 -0.00091 1.90725 A5 1.92135 -0.00027 0.00000 -0.00064 -0.00064 1.92070 A6 1.95146 0.00070 0.00000 0.00349 0.00349 1.95494 A7 1.87658 0.00009 0.00000 -0.00062 -0.00062 1.87597 A8 1.89337 -0.00031 0.00000 -0.00215 -0.00215 1.89122 A9 1.91118 -0.00008 0.00000 0.00065 0.00065 1.91183 A10 2.12624 0.00007 0.00000 0.00045 0.00045 2.12669 A11 2.12714 -0.00009 0.00000 -0.00058 -0.00058 2.12656 A12 2.02980 0.00002 0.00000 0.00013 0.00013 2.02994 A13 2.08930 -0.00004 0.00000 -0.00029 -0.00029 2.08901 A14 2.01156 0.00009 0.00000 0.00051 0.00050 2.01207 A15 2.18230 -0.00004 0.00000 -0.00019 -0.00019 2.18211 A16 2.12624 0.00007 0.00000 0.00045 0.00045 2.12669 A17 2.12714 -0.00009 0.00000 -0.00058 -0.00058 2.12656 A18 2.02980 0.00002 0.00000 0.00013 0.00013 2.02994 A19 1.95146 0.00070 0.00000 0.00349 0.00349 1.95494 A20 1.89337 -0.00031 0.00000 -0.00215 -0.00215 1.89122 A21 1.91118 -0.00008 0.00000 0.00065 0.00065 1.91183 A22 1.90817 -0.00016 0.00000 -0.00092 -0.00091 1.90725 A23 1.92135 -0.00027 0.00000 -0.00064 -0.00064 1.92070 A24 1.87658 0.00009 0.00000 -0.00062 -0.00062 1.87597 D1 -1.04664 -0.00010 0.00000 -0.01486 -0.01486 -1.06150 D2 -3.10441 0.00004 0.00000 -0.01318 -0.01318 -3.11759 D3 1.05032 -0.00015 0.00000 -0.01594 -0.01594 1.03438 D4 2.10177 -0.00020 0.00000 -0.02051 -0.02051 2.08126 D5 0.04400 -0.00005 0.00000 -0.01884 -0.01884 0.02517 D6 -2.08445 -0.00025 0.00000 -0.02159 -0.02159 -2.10604 D7 0.00223 -0.00004 0.00000 -0.00255 -0.00255 -0.00031 D8 -3.13537 -0.00009 0.00000 -0.00423 -0.00423 -3.13960 D9 3.13672 0.00006 0.00000 0.00334 0.00334 3.14006 D10 -0.00087 0.00001 0.00000 0.00166 0.00166 0.00078 D11 1.16629 -0.00001 0.00000 -0.01377 -0.01377 1.15252 D12 -3.01129 0.00003 0.00000 -0.01416 -0.01416 -3.02545 D13 -0.96799 -0.00008 0.00000 -0.01576 -0.01576 -0.98375 D14 -3.01129 0.00003 0.00000 -0.01416 -0.01416 -3.02545 D15 -0.90568 0.00006 0.00000 -0.01455 -0.01455 -0.92023 D16 1.13761 -0.00005 0.00000 -0.01615 -0.01615 1.12147 D17 -0.96799 -0.00008 0.00000 -0.01576 -0.01576 -0.98375 D18 1.13761 -0.00005 0.00000 -0.01615 -0.01615 1.12147 D19 -3.10227 -0.00016 0.00000 -0.01774 -0.01775 -3.12002 D20 0.00223 -0.00004 0.00000 -0.00255 -0.00255 -0.00031 D21 -3.13537 -0.00009 0.00000 -0.00423 -0.00423 -3.13960 D22 3.13672 0.00006 0.00000 0.00334 0.00334 3.14006 D23 -0.00087 0.00001 0.00000 0.00166 0.00166 0.00078 D24 1.05032 -0.00015 0.00000 -0.01594 -0.01594 1.03438 D25 -1.04664 -0.00010 0.00000 -0.01486 -0.01486 -1.06150 D26 -3.10441 0.00004 0.00000 -0.01318 -0.01318 -3.11759 D27 -2.08445 -0.00025 0.00000 -0.02159 -0.02159 -2.10604 D28 2.10177 -0.00020 0.00000 -0.02051 -0.02051 2.08126 D29 0.04400 -0.00005 0.00000 -0.01884 -0.01884 0.02517 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.085675 0.001800 NO RMS Displacement 0.023920 0.001200 NO Predicted change in Energy=-2.180104D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193780 -0.418276 1.474929 2 1 0 0.091575 -1.490183 1.460005 3 6 0 1.217614 0.144403 0.521429 4 1 0 2.197632 -0.252917 0.771849 5 1 0 1.267491 1.223281 0.623492 6 6 0 -0.552084 0.296096 2.289657 7 1 0 -1.267787 -0.158648 2.947667 8 1 0 -0.479966 1.367320 2.331687 9 6 0 -0.368896 0.424822 -1.439223 10 1 0 -0.380011 1.500964 -1.401194 11 6 0 -1.423060 -0.222265 -1.886928 12 1 0 -2.304469 0.292179 -2.219289 13 1 0 -1.450103 -1.295174 -1.938149 14 6 0 0.903052 -0.223674 -0.953830 15 1 0 1.732881 0.105995 -1.573275 16 1 0 0.831579 -1.301744 -1.051489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076871 0.000000 3 C 1.507980 2.195623 0.000000 4 H 2.130044 2.537688 1.086743 0.000000 5 H 2.138343 3.073340 1.084842 1.751095 0.000000 6 C 1.315455 2.072054 2.506286 3.188431 2.635646 7 H 2.091063 2.415364 3.486500 4.092945 3.706636 8 H 2.091966 3.041678 2.766647 3.496826 2.447914 9 C 3.085402 3.504969 2.537677 3.454741 2.751380 10 H 3.504969 4.166031 2.844142 3.800323 2.625018 11 C 3.735595 3.886347 3.592741 4.492153 3.953590 12 H 4.515888 4.738676 4.465249 5.432583 4.659105 13 H 3.888496 3.736610 3.903668 4.662227 4.504435 14 C 2.537677 2.844142 1.552681 2.157489 2.171276 15 H 3.454741 3.800323 2.157489 2.417523 2.508127 16 H 2.751380 2.625018 2.171276 2.508127 3.061264 6 7 8 9 10 6 C 0.000000 7 H 1.073313 0.000000 8 H 1.074471 1.824465 0.000000 9 C 3.735595 4.515888 3.888496 0.000000 10 H 3.886347 4.738676 3.736610 1.076871 0.000000 11 C 4.297808 4.837506 4.605748 1.315455 2.072054 12 H 4.837506 5.289177 5.019574 2.091063 2.415364 13 H 4.605748 5.019574 5.124601 2.091966 3.041678 14 C 3.592741 4.465249 3.903668 1.507980 2.195623 15 H 4.492153 5.432583 4.662227 2.130044 2.537688 16 H 3.953590 4.659105 4.504435 2.138343 3.073340 11 12 13 14 15 11 C 0.000000 12 H 1.073313 0.000000 13 H 1.074471 1.824465 0.000000 14 C 2.506286 3.486500 2.766647 0.000000 15 H 3.188431 4.092945 3.496826 1.086743 0.000000 16 H 2.635646 3.706636 2.447914 1.084842 1.751095 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262773 -1.520157 -0.090779 2 1 0 1.335209 -1.598803 -0.148644 3 6 0 -0.262773 -0.730517 1.081515 4 1 0 0.052344 -1.207628 2.005677 5 1 0 -1.347550 -0.725909 1.070488 6 6 0 -0.483168 -2.093881 -1.009928 7 1 0 -0.053946 -2.644038 -1.825461 8 1 0 -1.555826 -2.035876 -0.986911 9 6 0 -0.262773 1.520157 -0.090779 10 1 0 -1.335209 1.598803 -0.148644 11 6 0 0.483168 2.093881 -1.009928 12 1 0 0.053946 2.644038 -1.825461 13 1 0 1.555826 2.035876 -0.986911 14 6 0 0.262773 0.730517 1.081515 15 1 0 -0.052344 1.207628 2.005677 16 1 0 1.347550 0.725909 1.070488 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6156075 2.2346681 1.8053080 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9740899080 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= 6.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\chair_opt_irc_minimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991658 0.000000 0.000000 0.128896 Ang= 14.81 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -231.691629417 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 0.000090687 -0.000125761 -0.000088374 2 1 -0.000160362 -0.000003362 -0.000162051 3 6 -0.000059841 -0.000077274 -0.000272745 4 1 0.000069395 0.000008711 0.000040413 5 1 -0.000060600 0.000034160 -0.000090881 6 6 0.000080721 0.000076258 0.000203241 7 1 0.000028573 0.000002075 0.000010960 8 1 -0.000070222 0.000068678 -0.000037971 9 6 0.000126783 0.000117632 0.000044032 10 1 -0.000083545 0.000012479 0.000211784 11 6 -0.000010863 -0.000078870 -0.000217485 12 1 0.000021784 -0.000003958 -0.000021228 13 1 -0.000054512 -0.000064016 0.000063404 14 6 0.000057271 0.000077370 0.000273269 15 1 0.000047250 -0.000013072 -0.000064197 16 1 -0.000022521 -0.000031053 0.000107829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273269 RMS 0.000102687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398047 RMS 0.000077704 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.24D-05 DEPred=-2.18D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 5.0454D-01 2.3312D-01 Trust test= 1.49D+00 RLast= 7.77D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00146 0.00351 0.00661 0.01727 0.01851 Eigenvalues --- 0.03199 0.03202 0.03202 0.03329 0.04129 Eigenvalues --- 0.04274 0.05424 0.05520 0.09219 0.09264 Eigenvalues --- 0.12756 0.12786 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16123 0.21833 0.21963 Eigenvalues --- 0.22000 0.23425 0.29346 0.31559 0.31605 Eigenvalues --- 0.35186 0.35216 0.35409 0.35422 0.36315 Eigenvalues --- 0.36421 0.36608 0.36811 0.36812 0.38816 Eigenvalues --- 0.62975 0.66336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.99190836D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.97027 -0.97027 Iteration 1 RMS(Cart)= 0.04691512 RMS(Int)= 0.00086147 Iteration 2 RMS(Cart)= 0.00118153 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000224 ClnCor: largest displacement from symmetrization is 3.03D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03499 0.00002 -0.00089 0.00026 -0.00064 2.03436 R2 2.84967 -0.00003 0.00009 -0.00022 -0.00013 2.84954 R3 2.48585 0.00017 -0.00074 0.00064 -0.00009 2.48576 R4 2.05365 0.00007 -0.00009 0.00040 0.00031 2.05395 R5 2.05005 0.00002 -0.00011 0.00014 0.00003 2.05009 R6 2.93414 -0.00040 0.00073 -0.00298 -0.00225 2.93190 R7 2.02827 -0.00001 -0.00003 -0.00007 -0.00010 2.02817 R8 2.03046 0.00006 -0.00093 0.00049 -0.00044 2.03001 R9 2.03499 0.00002 -0.00089 0.00026 -0.00064 2.03436 R10 2.48585 0.00017 -0.00074 0.00064 -0.00009 2.48576 R11 2.84967 -0.00003 0.00009 -0.00022 -0.00013 2.84954 R12 2.02827 -0.00001 -0.00003 -0.00007 -0.00010 2.02817 R13 2.03046 0.00006 -0.00093 0.00049 -0.00044 2.03001 R14 2.05365 0.00007 -0.00009 0.00040 0.00031 2.05395 R15 2.05005 0.00002 -0.00011 0.00014 0.00003 2.05009 A1 2.01207 0.00005 0.00049 0.00034 0.00082 2.01289 A2 2.08901 0.00005 -0.00028 0.00050 0.00021 2.08922 A3 2.18211 -0.00010 -0.00019 -0.00084 -0.00103 2.18108 A4 1.90725 0.00003 -0.00089 0.00103 0.00014 1.90740 A5 1.92070 -0.00002 -0.00063 -0.00029 -0.00092 1.91978 A6 1.95494 0.00002 0.00338 -0.00041 0.00297 1.95791 A7 1.87597 0.00002 -0.00060 0.00054 -0.00006 1.87591 A8 1.89122 -0.00004 -0.00209 -0.00011 -0.00219 1.88903 A9 1.91183 -0.00002 0.00063 -0.00070 -0.00007 1.91176 A10 2.12669 -0.00002 0.00044 -0.00030 0.00014 2.12682 A11 2.12656 0.00003 -0.00056 0.00051 -0.00005 2.12650 A12 2.02994 -0.00002 0.00013 -0.00021 -0.00008 2.02985 A13 2.08901 0.00005 -0.00028 0.00050 0.00021 2.08922 A14 2.01207 0.00005 0.00049 0.00034 0.00082 2.01289 A15 2.18211 -0.00010 -0.00019 -0.00084 -0.00103 2.18108 A16 2.12669 -0.00002 0.00044 -0.00030 0.00014 2.12682 A17 2.12656 0.00003 -0.00056 0.00051 -0.00005 2.12650 A18 2.02994 -0.00002 0.00013 -0.00021 -0.00008 2.02985 A19 1.95494 0.00002 0.00338 -0.00041 0.00297 1.95791 A20 1.89122 -0.00004 -0.00209 -0.00011 -0.00219 1.88903 A21 1.91183 -0.00002 0.00063 -0.00070 -0.00007 1.91176 A22 1.90725 0.00003 -0.00089 0.00103 0.00014 1.90740 A23 1.92070 -0.00002 -0.00063 -0.00029 -0.00092 1.91978 A24 1.87597 0.00002 -0.00060 0.00054 -0.00006 1.87591 D1 -1.06150 -0.00008 -0.01442 -0.02563 -0.04005 -1.10155 D2 -3.11759 -0.00012 -0.01279 -0.02672 -0.03952 3.12608 D3 1.03438 -0.00010 -0.01547 -0.02534 -0.04080 0.99358 D4 2.08126 -0.00007 -0.01990 -0.02273 -0.04264 2.03862 D5 0.02517 -0.00010 -0.01828 -0.02383 -0.04211 -0.01694 D6 -2.10604 -0.00008 -0.02095 -0.02244 -0.04340 -2.14944 D7 -0.00031 0.00003 -0.00247 0.00291 0.00044 0.00012 D8 -3.13960 0.00008 -0.00411 0.00603 0.00192 -3.13768 D9 3.14006 0.00001 0.00324 -0.00010 0.00314 -3.13999 D10 0.00078 0.00006 0.00161 0.00301 0.00462 0.00540 D11 1.15252 -0.00006 -0.01336 -0.02103 -0.03439 1.11814 D12 -3.02545 -0.00003 -0.01374 -0.02008 -0.03382 -3.05927 D13 -0.98375 -0.00004 -0.01529 -0.01988 -0.03517 -1.01892 D14 -3.02545 -0.00003 -0.01374 -0.02008 -0.03382 -3.05927 D15 -0.92023 0.00000 -0.01412 -0.01913 -0.03325 -0.95348 D16 1.12147 -0.00001 -0.01567 -0.01893 -0.03460 1.08686 D17 -0.98375 -0.00004 -0.01529 -0.01988 -0.03517 -1.01892 D18 1.12147 -0.00001 -0.01567 -0.01893 -0.03460 1.08686 D19 -3.12002 -0.00002 -0.01722 -0.01874 -0.03596 3.12721 D20 -0.00031 0.00003 -0.00247 0.00291 0.00044 0.00012 D21 -3.13960 0.00008 -0.00411 0.00603 0.00192 -3.13768 D22 3.14006 0.00001 0.00324 -0.00010 0.00314 -3.13999 D23 0.00078 0.00006 0.00161 0.00301 0.00462 0.00540 D24 1.03438 -0.00010 -0.01547 -0.02534 -0.04080 0.99358 D25 -1.06150 -0.00008 -0.01442 -0.02563 -0.04005 -1.10155 D26 -3.11759 -0.00012 -0.01279 -0.02672 -0.03952 3.12608 D27 -2.10604 -0.00008 -0.02095 -0.02244 -0.04340 -2.14944 D28 2.08126 -0.00007 -0.01990 -0.02273 -0.04264 2.03862 D29 0.02517 -0.00010 -0.01828 -0.02383 -0.04211 -0.01694 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.157477 0.001800 NO RMS Displacement 0.046718 0.001200 NO Predicted change in Energy=-2.800114D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175206 -0.406028 1.474333 2 1 0 0.025311 -1.471171 1.430402 3 6 0 1.210628 0.139510 0.523496 4 1 0 2.182989 -0.276270 0.774503 5 1 0 1.279895 1.217019 0.628840 6 6 0 -0.525654 0.316442 2.321165 7 1 0 -1.250606 -0.125195 2.977892 8 1 0 -0.406460 1.381744 2.391238 9 6 0 -0.386585 0.413929 -1.431233 10 1 0 -0.430602 1.486321 -1.347764 11 6 0 -1.412586 -0.243991 -1.925961 12 1 0 -2.302921 0.258026 -2.253334 13 1 0 -1.406972 -1.313958 -2.021482 14 6 0 0.896184 -0.218263 -0.953072 15 1 0 1.720081 0.130373 -1.570333 16 1 0 0.841319 -1.296310 -1.061352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076535 0.000000 3 C 1.507913 2.195848 0.000000 4 H 2.130210 2.552169 1.086906 0.000000 5 H 2.137634 3.072922 1.084860 1.751203 0.000000 6 C 1.315406 2.071855 2.505512 3.174936 2.633441 7 H 2.091052 2.415438 3.485943 4.082564 3.704460 8 H 2.091693 3.041177 2.765244 3.473916 2.444785 9 C 3.070872 3.451408 2.539165 3.456061 2.768756 10 H 3.451408 4.083236 2.830044 3.800211 2.627791 11 C 3.756240 3.852102 3.609455 4.496855 3.988861 12 H 4.525216 4.688357 4.479939 5.438442 4.697144 13 H 3.943139 3.740542 3.929543 4.667135 4.544151 14 C 2.539165 2.830044 1.551493 2.154936 2.170188 15 H 3.456061 3.800211 2.154936 2.424438 2.492173 16 H 2.768756 2.627791 2.170188 2.492173 3.060380 6 7 8 9 10 6 C 0.000000 7 H 1.073261 0.000000 8 H 1.074237 1.824174 0.000000 9 C 3.756240 4.525216 3.943139 0.000000 10 H 3.852102 4.688357 3.740542 1.076535 0.000000 11 C 4.374793 4.907966 4.721600 1.315406 2.071855 12 H 4.907966 5.349762 5.141143 2.091052 2.415438 13 H 4.721600 5.141143 5.266871 2.091693 3.041177 14 C 3.609455 4.479939 3.929543 1.507913 2.195848 15 H 4.496855 5.438442 4.667135 2.130210 2.552169 16 H 3.988861 4.697144 4.544151 2.137634 3.072922 11 12 13 14 15 11 C 0.000000 12 H 1.073261 0.000000 13 H 1.074237 1.824174 0.000000 14 C 2.505512 3.485943 2.765244 0.000000 15 H 3.174936 4.082564 3.473916 1.086906 0.000000 16 H 2.633441 3.704460 2.444785 1.084860 1.751203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255758 -1.513985 -0.107830 2 1 0 1.327074 -1.551476 -0.206847 3 6 0 -0.255758 -0.732373 1.075908 4 1 0 0.079358 -1.209619 1.993131 5 1 0 -1.340580 -0.737785 1.083262 6 6 0 -0.502234 -2.128958 -0.989617 7 1 0 -0.083932 -2.673564 -1.814431 8 1 0 -1.574428 -2.110961 -0.925886 9 6 0 -0.255758 1.513985 -0.107830 10 1 0 -1.327074 1.551476 -0.206847 11 6 0 0.502234 2.128958 -0.989617 12 1 0 0.083932 2.673564 -1.814431 13 1 0 1.574428 2.110961 -0.925886 14 6 0 0.255758 0.732373 1.075908 15 1 0 -0.079358 1.209619 1.993131 16 1 0 1.340580 0.737785 1.083262 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7216523 2.1940487 1.7871352 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7717529826 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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\chair_opt_irc_minimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000393 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -231.691660746 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.000120327 -0.000151928 -0.000207368 2 1 -0.000103156 -0.000212756 -0.000099651 3 6 0.000089598 0.000054016 -0.000268563 4 1 0.000055409 0.000108631 0.000150517 5 1 -0.000034723 0.000056114 -0.000010083 6 6 -0.000199796 0.000005074 0.000128687 7 1 0.000029312 -0.000030386 0.000037213 8 1 0.000000791 0.000268968 0.000044173 9 6 0.000202381 0.000139866 0.000141568 10 1 -0.000040442 0.000218124 0.000128931 11 6 -0.000234012 0.000011142 -0.000040234 12 1 0.000014524 0.000028747 -0.000046151 13 1 -0.000035825 -0.000267658 -0.000037030 14 6 0.000183349 -0.000064219 0.000212909 15 1 -0.000015795 -0.000110112 -0.000158594 16 1 -0.000031942 -0.000053622 0.000023676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268968 RMS 0.000129971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457348 RMS 0.000137881 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.13D-05 DEPred=-2.80D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.0454D-01 5.3207D-01 Trust test= 1.12D+00 RLast= 1.77D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00145 0.00300 0.00661 0.01726 0.01855 Eigenvalues --- 0.03202 0.03202 0.03202 0.03340 0.04112 Eigenvalues --- 0.04273 0.05424 0.05532 0.09242 0.09346 Eigenvalues --- 0.12773 0.12898 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16130 0.21967 0.21976 Eigenvalues --- 0.22000 0.24896 0.29603 0.31559 0.31632 Eigenvalues --- 0.35186 0.35218 0.35409 0.35422 0.36315 Eigenvalues --- 0.36430 0.36608 0.36812 0.36814 0.40427 Eigenvalues --- 0.62975 0.67970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.28340782D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18749 -0.40441 0.21692 Iteration 1 RMS(Cart)= 0.00872017 RMS(Int)= 0.00002229 Iteration 2 RMS(Cart)= 0.00003346 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 ClnCor: largest displacement from symmetrization is 2.35D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03436 0.00023 0.00008 0.00031 0.00039 2.03474 R2 2.84954 0.00009 -0.00004 0.00040 0.00035 2.84990 R3 2.48576 0.00036 0.00015 0.00023 0.00038 2.48614 R4 2.05395 0.00004 0.00008 0.00003 0.00011 2.05406 R5 2.05009 0.00005 0.00003 0.00010 0.00013 2.05022 R6 2.93190 -0.00020 -0.00058 0.00000 -0.00059 2.93131 R7 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02821 R8 2.03001 0.00027 0.00012 0.00037 0.00050 2.03051 R9 2.03436 0.00023 0.00008 0.00031 0.00039 2.03474 R10 2.48576 0.00036 0.00015 0.00023 0.00038 2.48614 R11 2.84954 0.00009 -0.00004 0.00040 0.00035 2.84990 R12 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02821 R13 2.03001 0.00027 0.00012 0.00037 0.00050 2.03051 R14 2.05395 0.00004 0.00008 0.00003 0.00011 2.05406 R15 2.05009 0.00005 0.00003 0.00010 0.00013 2.05022 A1 2.01289 -0.00001 0.00004 0.00004 0.00009 2.01298 A2 2.08922 0.00002 0.00010 -0.00010 0.00000 2.08922 A3 2.18108 0.00000 -0.00015 0.00006 -0.00009 2.18099 A4 1.90740 0.00007 0.00023 -0.00030 -0.00007 1.90732 A5 1.91978 0.00015 -0.00003 -0.00004 -0.00007 1.91971 A6 1.95791 -0.00046 -0.00020 -0.00102 -0.00122 1.95670 A7 1.87591 -0.00010 0.00012 -0.00050 -0.00038 1.87553 A8 1.88903 0.00025 0.00006 0.00136 0.00142 1.89044 A9 1.91176 0.00010 -0.00015 0.00053 0.00037 1.91213 A10 2.12682 -0.00005 -0.00007 -0.00014 -0.00021 2.12661 A11 2.12650 0.00007 0.00012 0.00015 0.00027 2.12677 A12 2.02985 -0.00001 -0.00004 0.00000 -0.00005 2.02980 A13 2.08922 0.00002 0.00010 -0.00010 0.00000 2.08922 A14 2.01289 -0.00001 0.00004 0.00004 0.00009 2.01298 A15 2.18108 0.00000 -0.00015 0.00006 -0.00009 2.18099 A16 2.12682 -0.00005 -0.00007 -0.00014 -0.00021 2.12661 A17 2.12650 0.00007 0.00012 0.00015 0.00027 2.12677 A18 2.02985 -0.00001 -0.00004 0.00000 -0.00005 2.02980 A19 1.95791 -0.00046 -0.00020 -0.00102 -0.00122 1.95670 A20 1.88903 0.00025 0.00006 0.00136 0.00142 1.89044 A21 1.91176 0.00010 -0.00015 0.00053 0.00037 1.91213 A22 1.90740 0.00007 0.00023 -0.00030 -0.00007 1.90732 A23 1.91978 0.00015 -0.00003 -0.00004 -0.00007 1.91971 A24 1.87591 -0.00010 0.00012 -0.00050 -0.00038 1.87553 D1 -1.10155 -0.00007 -0.00428 -0.00837 -0.01266 -1.11421 D2 3.12608 -0.00008 -0.00455 -0.00757 -0.01212 3.11396 D3 0.99358 0.00001 -0.00419 -0.00751 -0.01171 0.98187 D4 2.03862 -0.00004 -0.00354 -0.00943 -0.01298 2.02564 D5 -0.01694 -0.00005 -0.00381 -0.00863 -0.01243 -0.02937 D6 -2.14944 0.00003 -0.00345 -0.00857 -0.01203 -2.16146 D7 0.00012 0.00006 0.00063 0.00093 0.00157 0.00169 D8 -3.13768 0.00002 0.00128 -0.00182 -0.00054 -3.13821 D9 -3.13999 0.00003 -0.00014 0.00203 0.00190 -3.13809 D10 0.00540 -0.00001 0.00051 -0.00071 -0.00021 0.00519 D11 1.11814 0.00000 -0.00346 0.00676 0.00330 1.12144 D12 -3.05927 -0.00003 -0.00327 0.00667 0.00340 -3.05587 D13 -1.01892 0.00006 -0.00318 0.00713 0.00396 -1.01496 D14 -3.05927 -0.00003 -0.00327 0.00667 0.00340 -3.05587 D15 -0.95348 -0.00006 -0.00308 0.00657 0.00350 -0.94999 D16 1.08686 0.00003 -0.00298 0.00704 0.00406 1.09092 D17 -1.01892 0.00006 -0.00318 0.00713 0.00396 -1.01496 D18 1.08686 0.00003 -0.00298 0.00704 0.00406 1.09092 D19 3.12721 0.00011 -0.00289 0.00751 0.00461 3.13182 D20 0.00012 0.00006 0.00063 0.00093 0.00157 0.00169 D21 -3.13768 0.00002 0.00128 -0.00182 -0.00054 -3.13821 D22 -3.13999 0.00003 -0.00014 0.00203 0.00190 -3.13809 D23 0.00540 -0.00001 0.00051 -0.00071 -0.00021 0.00519 D24 0.99358 0.00001 -0.00419 -0.00751 -0.01171 0.98187 D25 -1.10155 -0.00007 -0.00428 -0.00837 -0.01266 -1.11421 D26 3.12608 -0.00008 -0.00455 -0.00757 -0.01212 3.11396 D27 -2.14944 0.00003 -0.00345 -0.00857 -0.01203 -2.16146 D28 2.03862 -0.00004 -0.00354 -0.00943 -0.01298 2.02564 D29 -0.01694 -0.00005 -0.00381 -0.00863 -0.01243 -0.02937 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.032154 0.001800 NO RMS Displacement 0.008719 0.001200 NO Predicted change in Energy=-3.965325D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173574 -0.403734 1.474877 2 1 0 0.018058 -1.468039 1.425492 3 6 0 1.208330 0.142101 0.523190 4 1 0 2.181718 -0.270114 0.776342 5 1 0 1.274657 1.220125 0.625835 6 6 0 -0.520303 0.317550 2.328755 7 1 0 -1.243804 -0.124553 2.986799 8 1 0 -0.395228 1.382021 2.404959 9 6 0 -0.388460 0.411767 -1.431062 10 1 0 -0.435562 1.483645 -1.340364 11 6 0 -1.410722 -0.245368 -1.935023 12 1 0 -2.300207 0.257028 -2.264180 13 1 0 -1.402050 -1.314839 -2.038497 14 6 0 0.894010 -0.220687 -0.951854 15 1 0 1.717754 0.124352 -1.571439 16 1 0 0.837465 -1.299076 -1.056494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076740 0.000000 3 C 1.508100 2.196235 0.000000 4 H 2.130363 2.556921 1.086964 0.000000 5 H 2.137797 3.073226 1.084929 1.751063 0.000000 6 C 1.315608 2.072207 2.505797 3.171159 2.633716 7 H 2.091126 2.415559 3.486178 4.079400 3.704721 8 H 2.092250 3.041875 2.765837 3.467361 2.445406 9 C 3.070083 3.443665 2.538023 3.455923 2.765905 10 H 3.443665 4.070401 2.823996 3.795559 2.619204 11 C 3.763308 3.850895 3.612808 4.500860 3.989602 12 H 4.531749 4.686565 4.482463 5.441535 4.696744 13 H 3.956830 3.746918 3.936878 4.675272 4.548569 14 C 2.538023 2.823996 1.551183 2.155759 2.170239 15 H 3.455923 3.795559 2.155759 2.425477 2.495009 16 H 2.765905 2.619204 2.170239 2.495009 3.060677 6 7 8 9 10 6 C 0.000000 7 H 1.073280 0.000000 8 H 1.074500 1.824387 0.000000 9 C 3.763308 4.531749 3.956830 0.000000 10 H 3.850895 4.686565 3.746918 1.076740 0.000000 11 C 4.391984 4.926132 4.745004 1.315608 2.072207 12 H 4.926132 5.369764 5.166761 2.091126 2.415559 13 H 4.745004 5.166761 5.294436 2.092250 3.041875 14 C 3.612808 4.482463 3.936878 1.508100 2.196235 15 H 4.500860 5.441535 4.675272 2.130363 2.556921 16 H 3.989602 4.696744 4.548569 2.137797 3.073226 11 12 13 14 15 11 C 0.000000 12 H 1.073280 0.000000 13 H 1.074500 1.824387 0.000000 14 C 2.505797 3.486178 2.765837 0.000000 15 H 3.171159 4.079400 3.467361 1.086964 0.000000 16 H 2.633716 3.704721 2.445406 1.084929 1.751063 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256658 -1.513433 -0.109536 2 1 0 1.328029 -1.542200 -0.212999 3 6 0 -0.256658 -0.731894 1.073709 4 1 0 0.075648 -1.210377 1.991379 5 1 0 -1.341567 -0.736298 1.078704 6 6 0 -0.499913 -2.138333 -0.985848 7 1 0 -0.080220 -2.683683 -1.809487 8 1 0 -1.572206 -2.129773 -0.917553 9 6 0 -0.256658 1.513433 -0.109536 10 1 0 -1.328029 1.542200 -0.212999 11 6 0 0.499913 2.138333 -0.985848 12 1 0 0.080220 2.683683 -1.809487 13 1 0 1.572206 2.129773 -0.917553 14 6 0 0.256658 0.731894 1.073709 15 1 0 -0.075648 1.210377 1.991379 16 1 0 1.341567 0.736298 1.078704 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7482187 2.1838576 1.7825646 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7076381720 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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\chair_opt_irc_minimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000829 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -231.691666004 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 -0.000019816 -0.000007950 -0.000024281 2 1 -0.000041406 -0.000055253 -0.000062173 3 6 0.000084119 -0.000063560 -0.000187045 4 1 0.000012184 0.000035621 0.000066216 5 1 -0.000026060 0.000006310 -0.000026425 6 6 0.000013642 -0.000023403 0.000108044 7 1 -0.000016768 -0.000004904 -0.000016963 8 1 -0.000042126 0.000076395 -0.000028327 9 6 -0.000008119 0.000008994 0.000029977 10 1 -0.000009724 0.000057165 0.000072598 11 6 -0.000028049 0.000023942 -0.000105106 12 1 -0.000008402 0.000005845 0.000022095 13 1 -0.000033055 -0.000073584 0.000043656 14 6 0.000154877 0.000054627 0.000138314 15 1 -0.000017263 -0.000035431 -0.000065181 16 1 -0.000014033 -0.000004811 0.000034600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187045 RMS 0.000059306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230192 RMS 0.000064262 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= -5.26D-06 DEPred=-3.97D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 8.4853D-01 1.3341D-01 Trust test= 1.33D+00 RLast= 4.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00140 0.00305 0.00661 0.01726 0.01857 Eigenvalues --- 0.03202 0.03202 0.03244 0.03526 0.04118 Eigenvalues --- 0.04328 0.05422 0.05524 0.09185 0.09235 Eigenvalues --- 0.12722 0.12767 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16115 0.21621 0.21965 Eigenvalues --- 0.22000 0.22721 0.28722 0.31540 0.31559 Eigenvalues --- 0.35186 0.35219 0.35409 0.35429 0.36315 Eigenvalues --- 0.36418 0.36608 0.36811 0.36812 0.38032 Eigenvalues --- 0.62975 0.65535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.49566348D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12050 0.01748 -0.45384 0.31586 Iteration 1 RMS(Cart)= 0.00196575 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 ClnCor: largest displacement from symmetrization is 3.05D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00006 0.00025 -0.00009 0.00016 2.03490 R2 2.84990 0.00006 0.00000 0.00033 0.00032 2.85022 R3 2.48614 0.00009 0.00027 -0.00016 0.00011 2.48625 R4 2.05406 0.00001 0.00009 -0.00007 0.00002 2.05408 R5 2.05022 0.00000 0.00006 -0.00005 0.00001 2.05023 R6 2.93131 -0.00018 -0.00062 0.00012 -0.00050 2.93081 R7 2.02821 0.00000 0.00000 0.00002 0.00002 2.02822 R8 2.03051 0.00007 0.00030 -0.00013 0.00017 2.03069 R9 2.03474 0.00006 0.00025 -0.00009 0.00016 2.03490 R10 2.48614 0.00009 0.00027 -0.00016 0.00011 2.48625 R11 2.84990 0.00006 0.00000 0.00033 0.00032 2.85022 R12 2.02821 0.00000 0.00000 0.00002 0.00002 2.02822 R13 2.03051 0.00007 0.00030 -0.00013 0.00017 2.03069 R14 2.05406 0.00001 0.00009 -0.00007 0.00002 2.05408 R15 2.05022 0.00000 0.00006 -0.00005 0.00001 2.05023 A1 2.01298 -0.00004 -0.00004 -0.00018 -0.00021 2.01277 A2 2.08922 0.00000 0.00012 -0.00016 -0.00003 2.08919 A3 2.18099 0.00004 -0.00009 0.00034 0.00025 2.18123 A4 1.90732 0.00004 0.00030 -0.00006 0.00024 1.90756 A5 1.91971 0.00007 0.00007 -0.00026 -0.00019 1.91951 A6 1.95670 -0.00023 -0.00084 -0.00031 -0.00114 1.95555 A7 1.87553 -0.00004 0.00014 -0.00017 -0.00003 1.87550 A8 1.89044 0.00013 0.00055 0.00083 0.00138 1.89182 A9 1.91213 0.00002 -0.00017 -0.00001 -0.00018 1.91195 A10 2.12661 -0.00002 -0.00015 0.00005 -0.00010 2.12651 A11 2.12677 0.00002 0.00021 -0.00012 0.00009 2.12686 A12 2.02980 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 2.08922 0.00000 0.00012 -0.00016 -0.00003 2.08919 A14 2.01298 -0.00004 -0.00004 -0.00018 -0.00021 2.01277 A15 2.18099 0.00004 -0.00009 0.00034 0.00025 2.18123 A16 2.12661 -0.00002 -0.00015 0.00005 -0.00010 2.12651 A17 2.12677 0.00002 0.00021 -0.00012 0.00009 2.12686 A18 2.02980 0.00000 -0.00006 0.00006 0.00000 2.02981 A19 1.95670 -0.00023 -0.00084 -0.00031 -0.00114 1.95555 A20 1.89044 0.00013 0.00055 0.00083 0.00138 1.89182 A21 1.91213 0.00002 -0.00017 -0.00001 -0.00018 1.91195 A22 1.90732 0.00004 0.00030 -0.00006 0.00024 1.90756 A23 1.91971 0.00007 0.00007 -0.00026 -0.00019 1.91951 A24 1.87553 -0.00004 0.00014 -0.00017 -0.00003 1.87550 D1 -1.11421 -0.00003 -0.00236 -0.00097 -0.00333 -1.11753 D2 3.11396 -0.00005 -0.00275 -0.00057 -0.00332 3.11064 D3 0.98187 0.00002 -0.00201 -0.00016 -0.00217 0.97970 D4 2.02564 0.00000 -0.00097 -0.00131 -0.00227 2.02337 D5 -0.02937 -0.00002 -0.00136 -0.00091 -0.00227 -0.03164 D6 -2.16146 0.00005 -0.00062 -0.00050 -0.00112 -2.16258 D7 0.00169 0.00000 0.00105 -0.00094 0.00011 0.00180 D8 -3.13821 0.00007 0.00154 0.00020 0.00174 -3.13648 D9 -3.13809 -0.00004 -0.00039 -0.00059 -0.00098 -3.13907 D10 0.00519 0.00004 0.00009 0.00055 0.00064 0.00583 D11 1.12144 -0.00004 0.00000 -0.00117 -0.00117 1.12027 D12 -3.05587 -0.00003 0.00022 -0.00088 -0.00066 -3.05653 D13 -1.01496 0.00001 0.00060 -0.00062 -0.00002 -1.01498 D14 -3.05587 -0.00003 0.00022 -0.00088 -0.00066 -3.05653 D15 -0.94999 -0.00003 0.00043 -0.00059 -0.00016 -0.95014 D16 1.09092 0.00001 0.00081 -0.00033 0.00049 1.09140 D17 -1.01496 0.00001 0.00060 -0.00062 -0.00002 -1.01498 D18 1.09092 0.00001 0.00081 -0.00033 0.00049 1.09140 D19 3.13182 0.00006 0.00120 -0.00007 0.00113 3.13295 D20 0.00169 0.00000 0.00105 -0.00094 0.00011 0.00180 D21 -3.13821 0.00007 0.00154 0.00020 0.00174 -3.13648 D22 -3.13809 -0.00004 -0.00039 -0.00059 -0.00098 -3.13907 D23 0.00519 0.00004 0.00009 0.00055 0.00064 0.00583 D24 0.98187 0.00002 -0.00201 -0.00016 -0.00217 0.97970 D25 -1.11421 -0.00003 -0.00236 -0.00097 -0.00333 -1.11753 D26 3.11396 -0.00005 -0.00275 -0.00057 -0.00332 3.11064 D27 -2.16146 0.00005 -0.00062 -0.00050 -0.00112 -2.16258 D28 2.02564 0.00000 -0.00097 -0.00131 -0.00227 2.02337 D29 -0.02937 -0.00002 -0.00136 -0.00091 -0.00227 -0.03164 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.007387 0.001800 NO RMS Displacement 0.001967 0.001200 NO Predicted change in Energy=-9.888084D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173282 -0.403278 1.473386 2 1 0 0.016077 -1.467331 1.422097 3 6 0 1.209388 0.142330 0.522769 4 1 0 2.182660 -0.269224 0.777477 5 1 0 1.275028 1.220448 0.624917 6 6 0 -0.520585 0.317775 2.327555 7 1 0 -1.245578 -0.124335 2.983966 8 1 0 -0.395077 1.382226 2.404629 9 6 0 -0.388177 0.411311 -1.429569 10 1 0 -0.436103 1.483031 -1.336455 11 6 0 -1.410528 -0.245590 -1.933804 12 1 0 -2.300743 0.256896 -2.260877 13 1 0 -1.401797 -1.315059 -2.038249 14 6 0 0.895129 -0.220997 -0.951877 15 1 0 1.718111 0.123413 -1.572838 16 1 0 0.838141 -1.299439 -1.055789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.508270 2.196313 0.000000 4 H 2.130695 2.558335 1.086973 0.000000 5 H 2.137810 3.073208 1.084934 1.751055 0.000000 6 C 1.315665 2.072309 2.506160 3.170937 2.634012 7 H 2.091130 2.415543 3.486468 4.079510 3.704998 8 H 2.092432 3.042103 2.766414 3.466935 2.445976 9 C 3.066911 3.438709 2.536965 3.455920 2.764393 10 H 3.438709 4.064322 2.821672 3.794341 2.616084 11 C 3.760620 3.845767 3.612367 4.501400 3.988550 12 H 4.527841 4.680268 4.481387 5.441442 4.694931 13 H 3.955224 3.742666 3.937142 4.676582 4.548257 14 C 2.536965 2.821672 1.550918 2.156554 2.169877 15 H 3.455920 3.794341 2.156554 2.427745 2.495984 16 H 2.764393 2.616084 2.169877 2.495984 3.060306 6 7 8 9 10 6 C 0.000000 7 H 1.073290 0.000000 8 H 1.074592 1.824475 0.000000 9 C 3.760620 4.527841 3.955224 0.000000 10 H 3.845767 4.680268 3.742666 1.076825 0.000000 11 C 4.389597 4.922030 4.743725 1.315665 2.072309 12 H 4.922030 5.363496 5.163804 2.091130 2.415543 13 H 4.743725 5.163804 5.294147 2.092432 3.042103 14 C 3.612367 4.481387 3.937142 1.508270 2.196313 15 H 4.501400 5.441442 4.676582 2.130695 2.558335 16 H 3.988550 4.694931 4.548257 2.137810 3.073208 11 12 13 14 15 11 C 0.000000 12 H 1.073290 0.000000 13 H 1.074592 1.824475 0.000000 14 C 2.506160 3.486468 2.766414 0.000000 15 H 3.170937 4.079510 3.466935 1.086973 0.000000 16 H 2.634012 3.704998 2.445976 1.084934 1.751055 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256727 -1.511812 -0.109771 2 1 0 1.328123 -1.538105 -0.214517 3 6 0 -0.256727 -0.731729 1.074590 4 1 0 0.074903 -1.211559 1.991811 5 1 0 -1.341645 -0.735770 1.079008 6 6 0 -0.499488 -2.137206 -0.986124 7 1 0 -0.079423 -2.680572 -1.810897 8 1 0 -1.571867 -2.129844 -0.917577 9 6 0 -0.256727 1.511812 -0.109771 10 1 0 -1.328123 1.538105 -0.214517 11 6 0 0.499488 2.137206 -0.986124 12 1 0 0.079423 2.680572 -1.810897 13 1 0 1.571867 2.129844 -0.917577 14 6 0 0.256727 0.731729 1.074590 15 1 0 -0.074903 1.211559 1.991811 16 1 0 1.341645 0.735770 1.079008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7438407 2.1867254 1.7839368 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7362298367 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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\chair_opt_irc_minimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000081 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -231.691667003 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 -0.000024057 -0.000010383 0.000018760 2 1 0.000007666 -0.000002752 -0.000006692 3 6 0.000012973 0.000012958 -0.000043197 4 1 -0.000013281 -0.000005770 -0.000009770 5 1 0.000001449 0.000009132 -0.000000774 6 6 -0.000010451 0.000008747 -0.000022471 7 1 0.000011139 -0.000001825 0.000002801 8 1 0.000004067 -0.000002054 0.000008396 9 6 -0.000028666 0.000012354 -0.000008010 10 1 0.000009848 0.000002097 0.000003121 11 6 -0.000001431 -0.000008303 0.000024893 12 1 0.000009257 0.000001062 -0.000006959 13 1 0.000000596 0.000001880 -0.000009347 14 6 0.000027865 -0.000014484 0.000034870 15 1 -0.000007953 0.000006564 0.000014099 16 1 0.000000978 -0.000009223 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043197 RMS 0.000013935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050584 RMS 0.000009028 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= -9.99D-07 DEPred=-9.89D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00144 0.00302 0.00661 0.01726 0.01853 Eigenvalues --- 0.03202 0.03202 0.03236 0.03585 0.04125 Eigenvalues --- 0.04659 0.05421 0.05451 0.09175 0.09227 Eigenvalues --- 0.12656 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16067 0.19866 0.21963 Eigenvalues --- 0.22000 0.22416 0.27892 0.31518 0.31559 Eigenvalues --- 0.35186 0.35251 0.35409 0.35443 0.36315 Eigenvalues --- 0.36402 0.36608 0.36812 0.36818 0.37693 Eigenvalues --- 0.62975 0.65391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.36866038D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88281 0.15131 -0.01092 -0.06390 0.04069 Iteration 1 RMS(Cart)= 0.00043772 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.64D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03490 0.00000 0.00002 -0.00001 0.00000 2.03491 R2 2.85022 0.00001 -0.00003 0.00007 0.00004 2.85026 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R4 2.05408 -0.00001 0.00001 -0.00004 -0.00003 2.05405 R5 2.05023 0.00001 0.00001 0.00001 0.00002 2.05025 R6 2.93081 -0.00005 -0.00004 -0.00014 -0.00018 2.93063 R7 2.02822 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R8 2.03069 0.00000 0.00003 -0.00003 0.00000 2.03068 R9 2.03490 0.00000 0.00002 -0.00001 0.00000 2.03491 R10 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R11 2.85022 0.00001 -0.00003 0.00007 0.00004 2.85026 R12 2.02822 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R13 2.03069 0.00000 0.00003 -0.00003 0.00000 2.03068 R14 2.05408 -0.00001 0.00001 -0.00004 -0.00003 2.05405 R15 2.05023 0.00001 0.00001 0.00001 0.00002 2.05025 A1 2.01277 -0.00001 0.00003 -0.00008 -0.00006 2.01271 A2 2.08919 0.00001 0.00002 0.00004 0.00006 2.08924 A3 2.18123 0.00000 -0.00005 0.00005 0.00000 2.18123 A4 1.90756 0.00000 0.00001 -0.00003 -0.00002 1.90755 A5 1.91951 0.00001 0.00003 0.00003 0.00006 1.91957 A6 1.95555 -0.00001 0.00002 -0.00010 -0.00008 1.95548 A7 1.87550 0.00000 0.00001 0.00004 0.00006 1.87556 A8 1.89182 -0.00001 -0.00008 0.00001 -0.00007 1.89175 A9 1.91195 0.00001 0.00001 0.00005 0.00005 1.91200 A10 2.12651 -0.00001 -0.00001 -0.00002 -0.00003 2.12648 A11 2.12686 0.00001 0.00002 0.00001 0.00004 2.12690 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 2.08919 0.00001 0.00002 0.00004 0.00006 2.08924 A14 2.01277 -0.00001 0.00003 -0.00008 -0.00006 2.01271 A15 2.18123 0.00000 -0.00005 0.00005 0.00000 2.18123 A16 2.12651 -0.00001 -0.00001 -0.00002 -0.00003 2.12648 A17 2.12686 0.00001 0.00002 0.00001 0.00004 2.12690 A18 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A19 1.95555 -0.00001 0.00002 -0.00010 -0.00008 1.95548 A20 1.89182 -0.00001 -0.00008 0.00001 -0.00007 1.89175 A21 1.91195 0.00001 0.00001 0.00005 0.00005 1.91200 A22 1.90756 0.00000 0.00001 -0.00003 -0.00002 1.90755 A23 1.91951 0.00001 0.00003 0.00003 0.00006 1.91957 A24 1.87550 0.00000 0.00001 0.00004 0.00006 1.87556 D1 -1.11753 0.00001 -0.00037 0.00013 -0.00024 -1.11777 D2 3.11064 0.00000 -0.00040 0.00007 -0.00033 3.11031 D3 0.97970 0.00000 -0.00044 0.00005 -0.00039 0.97931 D4 2.02337 0.00001 -0.00033 0.00000 -0.00033 2.02304 D5 -0.03164 0.00000 -0.00037 -0.00005 -0.00042 -0.03206 D6 -2.16258 -0.00001 -0.00041 -0.00007 -0.00048 -2.16306 D7 0.00180 0.00001 0.00015 0.00004 0.00019 0.00199 D8 -3.13648 -0.00001 0.00000 -0.00021 -0.00022 -3.13670 D9 -3.13907 0.00001 0.00012 0.00017 0.00028 -3.13879 D10 0.00583 -0.00001 -0.00004 -0.00008 -0.00012 0.00571 D11 1.12027 0.00001 0.00001 -0.00032 -0.00031 1.11996 D12 -3.05653 0.00000 -0.00001 -0.00041 -0.00042 -3.05695 D13 -1.01498 0.00000 -0.00004 -0.00033 -0.00037 -1.01535 D14 -3.05653 0.00000 -0.00001 -0.00041 -0.00042 -3.05695 D15 -0.95014 -0.00001 -0.00004 -0.00050 -0.00054 -0.95068 D16 1.09140 0.00000 -0.00006 -0.00042 -0.00048 1.09092 D17 -1.01498 0.00000 -0.00004 -0.00033 -0.00037 -1.01535 D18 1.09140 0.00000 -0.00006 -0.00042 -0.00048 1.09092 D19 3.13295 0.00000 -0.00009 -0.00034 -0.00043 3.13252 D20 0.00180 0.00001 0.00015 0.00004 0.00019 0.00199 D21 -3.13648 -0.00001 0.00000 -0.00021 -0.00022 -3.13670 D22 -3.13907 0.00001 0.00012 0.00017 0.00028 -3.13879 D23 0.00583 -0.00001 -0.00004 -0.00008 -0.00012 0.00571 D24 0.97970 0.00000 -0.00044 0.00005 -0.00039 0.97931 D25 -1.11753 0.00001 -0.00037 0.00013 -0.00024 -1.11777 D26 3.11064 0.00000 -0.00040 0.00007 -0.00033 3.11031 D27 -2.16258 -0.00001 -0.00041 -0.00007 -0.00048 -2.16306 D28 2.02337 0.00001 -0.00033 0.00000 -0.00033 2.02304 D29 -0.03164 0.00000 -0.00037 -0.00005 -0.00042 -0.03206 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001476 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-2.475261D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,14) 1.5509 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0733 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.087 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.323 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7015 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9754 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2954 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.98 -DE/DX = 0.0 ! ! A6 A(1,3,14) 112.045 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4583 -DE/DX = 0.0 ! ! A8 A(4,3,14) 108.3932 -DE/DX = 0.0 ! ! A9 A(5,3,14) 109.5467 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8401 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8602 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2994 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7015 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.323 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9754 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.8401 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8602 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.2994 -DE/DX = 0.0 ! ! A19 A(3,14,9) 112.045 -DE/DX = 0.0 ! ! A20 A(3,14,15) 108.3932 -DE/DX = 0.0 ! ! A21 A(3,14,16) 109.5467 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.2954 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.98 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4583 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -64.0299 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 178.2267 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 56.1328 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 115.9305 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -1.8129 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -123.9068 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.1032 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -179.707 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -179.8556 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.3342 -DE/DX = 0.0 ! ! D11 D(1,3,14,9) 64.1868 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) -175.1262 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) -58.1542 -DE/DX = 0.0 ! ! D14 D(4,3,14,9) -175.1262 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -54.4392 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) 62.5328 -DE/DX = 0.0 ! ! D17 D(5,3,14,9) -58.1542 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) 62.5328 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) 179.5048 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) 0.1032 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) -179.707 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) -179.8556 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) 0.3342 -DE/DX = 0.0 ! ! D24 D(10,9,14,3) 56.1328 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) -64.0299 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) 178.2267 -DE/DX = 0.0 ! ! D27 D(11,9,14,3) -123.9068 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 115.9305 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -1.8129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173282 -0.403278 1.473386 2 1 0 0.016077 -1.467331 1.422097 3 6 0 1.209388 0.142330 0.522769 4 1 0 2.182660 -0.269224 0.777477 5 1 0 1.275028 1.220448 0.624917 6 6 0 -0.520585 0.317775 2.327555 7 1 0 -1.245578 -0.124335 2.983966 8 1 0 -0.395077 1.382226 2.404629 9 6 0 -0.388177 0.411311 -1.429569 10 1 0 -0.436103 1.483031 -1.336455 11 6 0 -1.410528 -0.245590 -1.933804 12 1 0 -2.300743 0.256896 -2.260877 13 1 0 -1.401797 -1.315059 -2.038249 14 6 0 0.895129 -0.220997 -0.951877 15 1 0 1.718111 0.123413 -1.572838 16 1 0 0.838141 -1.299439 -1.055789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.508270 2.196313 0.000000 4 H 2.130695 2.558335 1.086973 0.000000 5 H 2.137810 3.073208 1.084934 1.751055 0.000000 6 C 1.315665 2.072309 2.506160 3.170937 2.634012 7 H 2.091130 2.415543 3.486468 4.079510 3.704998 8 H 2.092432 3.042103 2.766414 3.466935 2.445976 9 C 3.066911 3.438709 2.536965 3.455920 2.764393 10 H 3.438709 4.064322 2.821672 3.794341 2.616084 11 C 3.760620 3.845767 3.612367 4.501400 3.988550 12 H 4.527841 4.680268 4.481387 5.441442 4.694931 13 H 3.955224 3.742666 3.937142 4.676582 4.548257 14 C 2.536965 2.821672 1.550918 2.156554 2.169877 15 H 3.455920 3.794341 2.156554 2.427745 2.495984 16 H 2.764393 2.616084 2.169877 2.495984 3.060306 6 7 8 9 10 6 C 0.000000 7 H 1.073290 0.000000 8 H 1.074592 1.824475 0.000000 9 C 3.760620 4.527841 3.955224 0.000000 10 H 3.845767 4.680268 3.742666 1.076825 0.000000 11 C 4.389597 4.922030 4.743725 1.315665 2.072309 12 H 4.922030 5.363496 5.163804 2.091130 2.415543 13 H 4.743725 5.163804 5.294147 2.092432 3.042103 14 C 3.612367 4.481387 3.937142 1.508270 2.196313 15 H 4.501400 5.441442 4.676582 2.130695 2.558335 16 H 3.988550 4.694931 4.548257 2.137810 3.073208 11 12 13 14 15 11 C 0.000000 12 H 1.073290 0.000000 13 H 1.074592 1.824475 0.000000 14 C 2.506160 3.486468 2.766414 0.000000 15 H 3.170937 4.079510 3.466935 1.086973 0.000000 16 H 2.634012 3.704998 2.445976 1.084934 1.751055 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256727 -1.511812 -0.109771 2 1 0 1.328123 -1.538105 -0.214517 3 6 0 -0.256727 -0.731729 1.074590 4 1 0 0.074903 -1.211559 1.991811 5 1 0 -1.341645 -0.735770 1.079008 6 6 0 -0.499488 -2.137206 -0.986124 7 1 0 -0.079423 -2.680572 -1.810897 8 1 0 -1.571867 -2.129844 -0.917577 9 6 0 -0.256727 1.511812 -0.109771 10 1 0 -1.328123 1.538105 -0.214517 11 6 0 0.499488 2.137206 -0.986124 12 1 0 0.079423 2.680572 -1.810897 13 1 0 1.571867 2.129844 -0.917577 14 6 0 0.256727 0.731729 1.074590 15 1 0 -0.074903 1.211559 1.991811 16 1 0 1.341645 0.735770 1.079008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7438407 2.1867254 1.7839368 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97730 -0.86488 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64667 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59896 -0.55354 -0.52380 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46624 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19006 0.19672 0.28444 0.28765 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33118 0.35713 0.36478 0.37663 Alpha virt. eigenvalues -- 0.38333 0.38903 0.44014 0.50066 0.52806 Alpha virt. eigenvalues -- 0.59282 0.61878 0.84680 0.90492 0.93238 Alpha virt. eigenvalues -- 0.94763 0.94781 1.01700 1.02384 1.05187 Alpha virt. eigenvalues -- 1.08798 1.09193 1.12178 1.12276 1.14994 Alpha virt. eigenvalues -- 1.19763 1.23009 1.27927 1.30673 1.34603 Alpha virt. eigenvalues -- 1.35056 1.37256 1.40326 1.40426 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48696 1.62139 1.62822 1.65842 Alpha virt. eigenvalues -- 1.72960 1.76964 1.97842 2.18680 2.25567 Alpha virt. eigenvalues -- 2.49048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266745 0.398151 0.267088 -0.048812 -0.050538 0.549001 2 H 0.398151 0.461029 -0.041254 -0.000156 0.002268 -0.040213 3 C 0.267088 -0.041254 5.458556 0.387696 0.391215 -0.078352 4 H -0.048812 -0.000156 0.387696 0.503816 -0.023230 0.000535 5 H -0.050538 0.002268 0.391215 -0.023230 0.501023 0.001953 6 C 0.549001 -0.040213 -0.078352 0.000535 0.001953 5.187660 7 H -0.051141 -0.002165 0.002630 -0.000064 0.000056 0.396372 8 H -0.055071 0.002328 -0.001964 0.000080 0.002359 0.399976 9 C 0.001766 0.000185 -0.090278 0.003920 -0.001259 0.000696 10 H 0.000185 0.000019 -0.000404 -0.000024 0.001945 0.000059 11 C 0.000696 0.000059 0.000847 -0.000049 0.000081 -0.000064 12 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 13 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 14 C -0.090278 -0.000404 0.248451 -0.045008 -0.041198 0.000847 15 H 0.003920 -0.000024 -0.045008 -0.001408 -0.001291 -0.000049 16 H -0.001259 0.001945 -0.041198 -0.001291 0.002908 0.000081 7 8 9 10 11 12 1 C -0.051141 -0.055071 0.001766 0.000185 0.000696 0.000006 2 H -0.002165 0.002328 0.000185 0.000019 0.000059 0.000001 3 C 0.002630 -0.001964 -0.090278 -0.000404 0.000847 -0.000071 4 H -0.000064 0.000080 0.003920 -0.000024 -0.000049 0.000001 5 H 0.000056 0.002359 -0.001259 0.001945 0.000081 0.000001 6 C 0.396372 0.399976 0.000696 0.000059 -0.000064 0.000004 7 H 0.467182 -0.021817 0.000006 0.000001 0.000004 0.000000 8 H -0.021817 0.472006 0.000027 0.000028 0.000000 0.000000 9 C 0.000006 0.000027 5.266745 0.398151 0.549001 -0.051141 10 H 0.000001 0.000028 0.398151 0.461029 -0.040213 -0.002165 11 C 0.000004 0.000000 0.549001 -0.040213 5.187660 0.396372 12 H 0.000000 0.000000 -0.051141 -0.002165 0.396372 0.467182 13 H 0.000000 0.000000 -0.055071 0.002328 0.399976 -0.021817 14 C -0.000071 0.000001 0.267088 -0.041254 -0.078352 0.002630 15 H 0.000001 0.000000 -0.048812 -0.000156 0.000535 -0.000064 16 H 0.000001 0.000004 -0.050538 0.002268 0.001953 0.000056 13 14 15 16 1 C 0.000027 -0.090278 0.003920 -0.001259 2 H 0.000028 -0.000404 -0.000024 0.001945 3 C 0.000001 0.248451 -0.045008 -0.041198 4 H 0.000000 -0.045008 -0.001408 -0.001291 5 H 0.000004 -0.041198 -0.001291 0.002908 6 C 0.000000 0.000847 -0.000049 0.000081 7 H 0.000000 -0.000071 0.000001 0.000001 8 H 0.000000 0.000001 0.000000 0.000004 9 C -0.055071 0.267088 -0.048812 -0.050538 10 H 0.002328 -0.041254 -0.000156 0.002268 11 C 0.399976 -0.078352 0.000535 0.001953 12 H -0.021817 0.002630 -0.000064 0.000056 13 H 0.472006 -0.001964 0.000080 0.002359 14 C -0.001964 5.458556 0.387696 0.391215 15 H 0.000080 0.387696 0.503816 -0.023230 16 H 0.002359 0.391215 -0.023230 0.501023 Mulliken charges: 1 1 C -0.190485 2 H 0.218201 3 C -0.457956 4 H 0.223995 5 H 0.213704 6 C -0.418507 7 H 0.209005 8 H 0.202042 9 C -0.190485 10 H 0.218201 11 C -0.418507 12 H 0.209005 13 H 0.202042 14 C -0.457956 15 H 0.223995 16 H 0.213704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027717 3 C -0.020257 6 C -0.007460 9 C 0.027717 11 C -0.007460 14 C -0.020257 Electronic spatial extent (au): = 735.8110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3800 Tot= 0.3800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3023 YY= -41.8024 ZZ= -38.3891 XY= -0.1620 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9712 ZZ= 0.4422 XY= -0.1620 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2360 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9305 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1544 XYZ= -0.7362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9641 YYYY= -702.8314 ZZZZ= -250.3185 XXXY= -34.7172 XXXZ= 0.0000 YYYX= -41.0045 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1804 XXZZ= -62.3105 YYZZ= -134.0233 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5153 N-N= 2.187362298367D+02 E-N=-9.757233667220D+02 KE= 2.312791356529D+02 Symmetry A KE= 1.166986935890D+02 Symmetry B KE= 1.145804420639D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RHF|3-21G|C6H10|RW1813|11-Dec-2015 |0||# opt rhf/3-21g geom=connectivity||Title Card Required||0,1|C,0.17 32817109,-0.4032781503,1.4733860646|H,0.016077067,-1.467330818,1.42209 70581|C,1.2093883239,0.1423302934,0.5227692354|H,2.1826597403,-0.26922 39507,0.777476518|H,1.2750278531,1.2204484312,0.624917013|C,-0.5205850 781,0.3177749504,2.3275549233|H,-1.2455778229,-0.1243351257,2.98396619 1|H,-0.3950771569,1.3822259962,2.4046288599|C,-0.3881771464,0.41131090 39,-1.4295693317|H,-0.4361030134,1.483031337,-1.3364545293|C,-1.410528 1665,-0.2455900846,-1.9338040166|H,-2.3007428749,0.2568963431,-2.26087 69667|H,-1.4017974651,-1.3150589616,-2.038249002|C,0.8951290281,-0.220 9970419,-0.9518772056|H,1.7181110209,0.1234133644,-1.5728377979|H,0.83 81412513,-1.2994385816,-1.0557890622||Version=EM64W-G09RevD.01|State=1 -A|HF=-231.691667|RMSD=4.343e-009|RMSF=1.393e-005|Dipole=0.1464022,-0. 0054725,-0.0298512|Quadrupole=0.2342856,1.8608866,-2.0951722,0.1131745 ,-0.4839832,0.2741705|PG=C02 [X(C6H10)]||@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 14:47:10 2015.