Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5008. 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 14-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\ircnew70.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 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 0.41617 -0.49535 -1.16988 H 0.73299 -0.36873 -2.20173 H 0.20846 -1.54945 -1.01901 C 1.52387 -0.04888 -0.24927 H 1.82296 0.98066 -0.35557 C 2.11644 -0.81111 0.64479 H 1.84188 -1.84104 0.78419 H 2.89852 -0.43756 1.27791 C -1.67997 0.96999 1.33783 H -2.11344 0.72335 2.28825 H -1.40691 1.99938 1.19164 C -1.48952 0.06138 0.40529 H -1.77106 -0.96177 0.59131 C -0.88279 0.32549 -0.9497 H -0.66646 1.38273 -1.06138 H -1.59695 0.05423 -1.72269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 estimate D2E/DX2 ! ! R2 R(1,3) 1.0849 estimate D2E/DX2 ! ! R3 R(1,4) 1.5079 estimate D2E/DX2 ! ! R4 R(1,14) 1.5523 estimate D2E/DX2 ! ! R5 R(4,5) 1.0774 estimate D2E/DX2 ! ! R6 R(4,6) 1.3159 estimate D2E/DX2 ! ! R7 R(6,7) 1.075 estimate D2E/DX2 ! ! R8 R(6,8) 1.0733 estimate D2E/DX2 ! ! R9 R(9,10) 1.0733 estimate D2E/DX2 ! ! R10 R(9,11) 1.075 estimate D2E/DX2 ! ! R11 R(9,12) 1.3159 estimate D2E/DX2 ! ! R12 R(12,13) 1.0774 estimate D2E/DX2 ! ! R13 R(12,14) 1.5079 estimate D2E/DX2 ! ! R14 R(14,15) 1.0849 estimate D2E/DX2 ! ! R15 R(14,16) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.5204 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.33 estimate D2E/DX2 ! ! A3 A(2,1,14) 108.4822 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0852 estimate D2E/DX2 ! ! A5 A(3,1,14) 109.5023 estimate D2E/DX2 ! ! A6 A(4,1,14) 111.8102 estimate D2E/DX2 ! ! A7 A(1,4,5) 115.254 estimate D2E/DX2 ! ! A8 A(1,4,6) 125.0369 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.708 estimate D2E/DX2 ! ! A10 A(4,6,7) 121.8761 estimate D2E/DX2 ! ! A11 A(4,6,8) 121.8244 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.2991 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.299 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8245 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8761 estimate D2E/DX2 ! ! A16 A(9,12,13) 119.708 estimate D2E/DX2 ! ! A17 A(9,12,14) 125.0369 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.254 estimate D2E/DX2 ! ! A19 A(1,14,12) 111.8102 estimate D2E/DX2 ! ! A20 A(1,14,15) 109.5023 estimate D2E/DX2 ! ! A21 A(1,14,16) 108.4821 estimate D2E/DX2 ! ! A22 A(12,14,15) 110.0853 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.33 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5204 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 59.9651 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -120.426 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 177.8666 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -2.5244 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -60.1822 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 119.4268 estimate D2E/DX2 ! ! D7 D(2,1,14,12) 172.532 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -65.1825 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 51.8898 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 55.4597 estimate D2E/DX2 ! ! D11 D(3,1,14,15) 177.7451 estimate D2E/DX2 ! ! D12 D(3,1,14,16) -65.1826 estimate D2E/DX2 ! ! D13 D(4,1,14,12) -66.8257 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 55.4598 estimate D2E/DX2 ! ! D15 D(4,1,14,16) 172.532 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 0.0504 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -179.7207 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 179.6432 estimate D2E/DX2 ! ! D19 D(5,4,6,8) -0.1279 estimate D2E/DX2 ! ! D20 D(10,9,12,13) -0.1279 estimate D2E/DX2 ! ! D21 D(10,9,12,14) -179.7207 estimate D2E/DX2 ! ! D22 D(11,9,12,13) 179.6431 estimate D2E/DX2 ! ! D23 D(11,9,12,14) 0.0502 estimate D2E/DX2 ! ! D24 D(9,12,14,1) 119.4268 estimate D2E/DX2 ! ! D25 D(9,12,14,15) -2.5244 estimate D2E/DX2 ! ! D26 D(9,12,14,16) -120.426 estimate D2E/DX2 ! ! D27 D(13,12,14,1) -60.1821 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 177.8667 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 59.965 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 0.416173 -0.495354 -1.169879 2 1 0 0.732994 -0.368732 -2.201725 3 1 0 0.208463 -1.549445 -1.019011 4 6 0 1.523866 -0.048876 -0.249265 5 1 0 1.822956 0.980662 -0.355571 6 6 0 2.116435 -0.811107 0.644793 7 1 0 1.841882 -1.841043 0.784187 8 1 0 2.898521 -0.437559 1.277913 9 6 0 -1.679965 0.969992 1.337828 10 1 0 -2.113436 0.723348 2.288253 11 1 0 -1.406908 1.999383 1.191635 12 6 0 -1.489517 0.061380 0.405290 13 1 0 -1.771058 -0.961770 0.591309 14 6 0 -0.882794 0.325494 -0.949695 15 1 0 -0.666457 1.382725 -1.061380 16 1 0 -1.596947 0.054233 -1.722689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086791 0.000000 3 H 1.084902 1.751579 0.000000 4 C 1.507931 2.130701 2.138808 0.000000 5 H 2.195623 2.533213 3.073789 1.077360 0.000000 6 C 2.506716 3.195664 2.636995 1.315855 2.072992 7 H 2.768014 3.508989 2.450431 2.093089 3.043259 8 H 3.486700 4.099040 3.707905 2.091178 2.415877 9 C 3.581847 4.488094 3.932990 3.717726 3.890780 10 H 4.454530 5.427219 4.636248 4.501699 4.748810 11 H 3.888970 4.658545 4.482249 3.854996 3.723394 12 C 2.534317 3.452692 2.739804 3.085624 3.520862 13 H 2.846631 3.797764 2.618587 3.520861 4.193633 14 C 1.552285 2.158773 2.170494 2.534318 2.846632 15 H 2.170493 2.515244 3.060213 2.739804 2.618587 16 H 2.158772 2.415988 2.515244 3.452692 3.797765 6 7 8 9 10 6 C 0.000000 7 H 1.074978 0.000000 8 H 1.073330 1.824834 0.000000 9 C 4.250325 4.540027 4.790336 0.000000 10 H 4.790336 4.948015 5.242920 1.073330 0.000000 11 H 4.540026 5.046734 4.948015 1.074978 1.824834 12 C 3.717726 3.854996 4.501698 1.315855 2.091178 13 H 3.890779 3.723393 4.748809 2.072991 2.415878 14 C 3.581847 3.888970 4.454529 2.506715 3.486700 15 H 3.932990 4.482250 4.636248 2.636996 3.707906 16 H 4.488094 4.658545 5.427219 3.195664 4.099040 11 12 13 14 15 11 H 0.000000 12 C 2.093088 0.000000 13 H 3.043259 1.077360 0.000000 14 C 2.768013 1.507930 2.195622 0.000000 15 H 2.450431 2.138808 3.073789 1.084902 0.000000 16 H 3.508990 2.130701 2.533212 1.086792 1.751580 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 -0.266076 0.729109 1.085968 2 1 0 0.039443 1.207350 2.012823 3 1 0 -1.350742 0.718833 1.065846 4 6 0 0.266076 1.519695 -0.082640 5 1 0 1.338519 1.614004 -0.123576 6 6 0 -0.473378 2.071770 -1.020668 7 1 0 -1.545580 1.994634 -1.017176 8 1 0 -0.038774 2.621173 -1.833879 9 6 0 0.473378 -2.071770 -1.020668 10 1 0 0.038774 -2.621173 -1.833879 11 1 0 1.545580 -1.994634 -1.017176 12 6 0 -0.266076 -1.519695 -0.082640 13 1 0 -1.338519 -1.614004 -0.123576 14 6 0 0.266076 -0.729109 1.085968 15 1 0 1.350742 -0.718833 1.065846 16 1 0 -0.039443 -1.207350 2.012823 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5549114 2.2644036 1.8189113 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 219.1741664868 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) = -231.691596895 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 -0.50176 -0.47261 Alpha occ. eigenvalues -- -0.46657 -0.36016 -0.35712 Alpha virt. eigenvalues -- 0.19272 0.19337 0.28423 0.28957 0.30619 Alpha virt. eigenvalues -- 0.32699 0.33146 0.35932 0.36266 0.37611 Alpha virt. eigenvalues -- 0.38432 0.38650 0.43721 0.50285 0.52778 Alpha virt. eigenvalues -- 0.59459 0.61904 0.84887 0.89873 0.93249 Alpha virt. eigenvalues -- 0.94378 0.95002 1.01858 1.02679 1.05404 Alpha virt. eigenvalues -- 1.08899 1.09175 1.11866 1.12263 1.14765 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 1.66552 Alpha virt. eigenvalues -- 1.71778 1.77737 1.97622 2.18351 2.27392 Alpha virt. eigenvalues -- 2.48351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459576 0.387644 0.391175 0.268626 -0.041341 -0.078567 2 H 0.387644 0.504417 -0.023289 -0.048501 -0.000408 0.000872 3 H 0.391175 -0.023289 0.500404 -0.050022 0.002264 0.001898 4 C 0.268626 -0.048501 -0.050022 5.267681 0.398241 0.548417 5 H -0.041341 -0.000408 0.002264 0.398241 0.462295 -0.040386 6 C -0.078567 0.000872 0.001898 0.548417 -0.040386 5.186044 7 H -0.001998 0.000068 0.002352 -0.054784 0.002327 0.399835 8 H 0.002622 -0.000063 0.000054 -0.051176 -0.002169 0.396284 9 C 0.000752 -0.000048 0.000113 0.000805 0.000029 -0.000022 10 H -0.000071 0.000001 0.000000 0.000007 0.000000 0.000008 11 H -0.000005 0.000000 0.000005 0.000055 0.000032 0.000001 12 C -0.091575 0.003915 -0.001471 0.001171 0.000147 0.000805 13 H -0.000230 -0.000031 0.001937 0.000147 0.000013 0.000029 14 C 0.246852 -0.044769 -0.041266 -0.091575 -0.000230 0.000752 15 H -0.041266 -0.001025 0.002896 -0.001471 0.001937 0.000113 16 H -0.044769 -0.001524 -0.001025 0.003915 -0.000031 -0.000048 7 8 9 10 11 12 1 C -0.001998 0.002622 0.000752 -0.000071 -0.000005 -0.091575 2 H 0.000068 -0.000063 -0.000048 0.000001 0.000000 0.003915 3 H 0.002352 0.000054 0.000113 0.000000 0.000005 -0.001471 4 C -0.054784 -0.051176 0.000805 0.000007 0.000055 0.001171 5 H 0.002327 -0.002169 0.000029 0.000000 0.000032 0.000147 6 C 0.399835 0.396284 -0.000022 0.000008 0.000001 0.000805 7 H 0.471593 -0.021813 0.000001 0.000000 0.000000 0.000055 8 H -0.021813 0.467643 0.000008 0.000000 0.000000 0.000007 9 C 0.000001 0.000008 5.186044 0.396284 0.399835 0.548417 10 H 0.000000 0.000000 0.396284 0.467643 -0.021813 -0.051176 11 H 0.000000 0.000000 0.399835 -0.021813 0.471593 -0.054784 12 C 0.000055 0.000007 0.548417 -0.051176 -0.054784 5.267681 13 H 0.000032 0.000000 -0.040386 -0.002169 0.002327 0.398241 14 C -0.000005 -0.000071 -0.078567 0.002622 -0.001998 0.268626 15 H 0.000005 0.000000 0.001898 0.000054 0.002352 -0.050022 16 H 0.000000 0.000001 0.000872 -0.000063 0.000068 -0.048501 13 14 15 16 1 C -0.000230 0.246852 -0.041266 -0.044769 2 H -0.000031 -0.044769 -0.001025 -0.001524 3 H 0.001937 -0.041266 0.002896 -0.001025 4 C 0.000147 -0.091575 -0.001471 0.003915 5 H 0.000013 -0.000230 0.001937 -0.000031 6 C 0.000029 0.000752 0.000113 -0.000048 7 H 0.000032 -0.000005 0.000005 0.000000 8 H 0.000000 -0.000071 0.000000 0.000001 9 C -0.040386 -0.078567 0.001898 0.000872 10 H -0.002169 0.002622 0.000054 -0.000063 11 H 0.002327 -0.001998 0.002352 0.000068 12 C 0.398241 0.268626 -0.050022 -0.048501 13 H 0.462295 -0.041341 0.002264 -0.000408 14 C -0.041341 5.459576 0.391175 0.387644 15 H 0.002264 0.391175 0.500404 -0.023289 16 H -0.000408 0.387644 -0.023289 0.504417 Mulliken charges: 1 1 C -0.457425 2 H 0.222740 3 H 0.213974 4 C -0.191538 5 H 0.217279 6 C -0.416034 7 H 0.202332 8 H 0.208671 9 C -0.416034 10 H 0.208671 11 H 0.202332 12 C -0.191538 13 H 0.217279 14 C -0.457425 15 H 0.213974 16 H 0.222740 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020711 4 C 0.025742 6 C -0.005031 9 C -0.005031 12 C 0.025742 14 C -0.020711 Electronic spatial extent (au): = 725.0874 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= -36.3198 YY= -41.9279 ZZ= -38.2214 XY= 0.5725 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5033 YY= -3.1049 ZZ= 0.6016 XY= 0.5725 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.9299 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0792 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.6437 XYZ= 0.9575 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.8389 YYYY= -681.8385 ZZZZ= -257.8416 XXXY= 30.9693 XXXZ= 0.0000 YYYX= 40.4302 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.2618 XXZZ= -63.0983 YYZZ= -131.8225 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 12.2981 N-N= 2.191741664868D+02 E-N=-9.766077708655D+02 KE= 2.312750534849D+02 Symmetry A KE= 1.166869383565D+02 Symmetry B KE= 1.145881151284D+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 0.000020082 0.000022454 -0.000008626 2 1 -0.000008471 0.000004694 0.000032086 3 1 0.000015599 0.000037270 -0.000007460 4 6 0.000216078 -0.000106301 0.000338055 5 1 -0.000074298 -0.000318513 0.000103649 6 6 -0.000081186 -0.000044111 -0.000362294 7 1 0.000083291 0.000327972 -0.000118879 8 1 0.000003237 -0.000030743 -0.000006314 9 6 -0.000078966 -0.000014188 -0.000365181 10 1 -0.000006603 0.000029518 -0.000008977 11 1 -0.000114286 -0.000339255 -0.000021911 12 6 -0.000058679 0.000163597 0.000376913 13 1 0.000100078 0.000327898 0.000013457 14 6 -0.000021086 -0.000022819 0.000004065 15 1 -0.000016033 -0.000037428 0.000005490 16 1 0.000021242 -0.000000045 0.000025925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376913 RMS 0.000153189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698971 RMS 0.000201684 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 0.35408 0.35408 0.36315 Eigenvalues --- 0.36315 0.36608 0.36608 0.36812 0.36812 Eigenvalues --- 0.62976 0.62976 RFO step: Lambda=-4.33814260D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02398757 RMS(Int)= 0.00018546 Iteration 2 RMS(Cart)= 0.00027129 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000176 ClnCor: largest displacement from symmetrization is 1.18D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05374 -0.00003 0.00000 -0.00009 -0.00009 2.05365 R2 2.05017 -0.00004 0.00000 -0.00011 -0.00011 2.05005 R3 2.84958 0.00003 0.00000 0.00009 0.00009 2.84967 R4 2.93339 0.00021 0.00000 0.00075 0.00075 2.93414 R5 2.03592 -0.00034 0.00000 -0.00092 -0.00092 2.03499 R6 2.48661 -0.00048 0.00000 -0.00075 -0.00075 2.48585 R7 2.03141 -0.00035 0.00000 -0.00096 -0.00096 2.03046 R8 2.02830 -0.00001 0.00000 -0.00003 -0.00003 2.02827 R9 2.02830 -0.00001 0.00000 -0.00003 -0.00003 2.02827 R10 2.03141 -0.00035 0.00000 -0.00096 -0.00096 2.03046 R11 2.48661 -0.00048 0.00000 -0.00075 -0.00075 2.48585 R12 2.03592 -0.00034 0.00000 -0.00092 -0.00092 2.03499 R13 2.84958 0.00003 0.00000 0.00009 0.00009 2.84967 R14 2.05017 -0.00004 0.00000 -0.00011 -0.00011 2.05005 R15 2.05374 -0.00003 0.00000 -0.00009 -0.00009 2.05365 A1 1.87658 0.00009 0.00000 -0.00062 -0.00062 1.87597 A2 1.90817 -0.00016 0.00000 -0.00092 -0.00092 1.90725 A3 1.89337 -0.00031 0.00000 -0.00215 -0.00215 1.89122 A4 1.92135 -0.00027 0.00000 -0.00064 -0.00064 1.92070 A5 1.91118 -0.00008 0.00000 0.00065 0.00065 1.91183 A6 1.95146 0.00070 0.00000 0.00349 0.00349 1.95494 A7 2.01156 0.00009 0.00000 0.00051 0.00051 2.01207 A8 2.18231 -0.00004 0.00000 -0.00019 -0.00020 2.18211 A9 2.08930 -0.00004 0.00000 -0.00029 -0.00029 2.08901 A10 2.12714 -0.00009 0.00000 -0.00058 -0.00058 2.12656 A11 2.12624 0.00007 0.00000 0.00045 0.00045 2.12669 A12 2.02980 0.00002 0.00000 0.00013 0.00013 2.02994 A13 2.02980 0.00002 0.00000 0.00013 0.00013 2.02994 A14 2.12624 0.00007 0.00000 0.00045 0.00045 2.12669 A15 2.12714 -0.00009 0.00000 -0.00058 -0.00058 2.12656 A16 2.08930 -0.00004 0.00000 -0.00029 -0.00029 2.08901 A17 2.18231 -0.00004 0.00000 -0.00019 -0.00020 2.18211 A18 2.01156 0.00009 0.00000 0.00051 0.00051 2.01207 A19 1.95146 0.00070 0.00000 0.00349 0.00349 1.95494 A20 1.91118 -0.00008 0.00000 0.00065 0.00065 1.91183 A21 1.89337 -0.00031 0.00000 -0.00215 -0.00215 1.89122 A22 1.92135 -0.00027 0.00000 -0.00064 -0.00064 1.92070 A23 1.90817 -0.00016 0.00000 -0.00092 -0.00092 1.90725 A24 1.87658 0.00009 0.00000 -0.00062 -0.00062 1.87597 D1 1.04659 0.00010 0.00000 0.01487 0.01487 1.06146 D2 -2.10183 0.00020 0.00000 0.02053 0.02053 -2.08130 D3 3.10436 -0.00004 0.00000 0.01319 0.01319 3.11755 D4 -0.04406 0.00005 0.00000 0.01885 0.01885 -0.02521 D5 -1.05038 0.00015 0.00000 0.01595 0.01595 -1.03443 D6 2.08439 0.00025 0.00000 0.02161 0.02161 2.10600 D7 3.01125 -0.00003 0.00000 0.01417 0.01417 3.02542 D8 -1.13765 0.00005 0.00000 0.01616 0.01616 -1.12149 D9 0.90565 -0.00006 0.00000 0.01456 0.01456 0.92021 D10 0.96795 0.00008 0.00000 0.01577 0.01577 0.98372 D11 3.10224 0.00016 0.00000 0.01775 0.01776 3.11999 D12 -1.13765 0.00005 0.00000 0.01616 0.01616 -1.12149 D13 -1.16633 0.00001 0.00000 0.01378 0.01378 -1.15255 D14 0.96795 0.00008 0.00000 0.01577 0.01577 0.98372 D15 3.01125 -0.00003 0.00000 0.01417 0.01417 3.02542 D16 0.00088 -0.00001 0.00000 -0.00166 -0.00165 -0.00078 D17 -3.13672 -0.00006 0.00000 -0.00334 -0.00334 -3.14006 D18 3.13536 0.00009 0.00000 0.00424 0.00424 3.13960 D19 -0.00223 0.00004 0.00000 0.00255 0.00255 0.00032 D20 -0.00223 0.00004 0.00000 0.00255 0.00255 0.00032 D21 -3.13672 -0.00006 0.00000 -0.00334 -0.00334 -3.14006 D22 3.13536 0.00009 0.00000 0.00424 0.00424 3.13960 D23 0.00088 -0.00001 0.00000 -0.00166 -0.00165 -0.00078 D24 2.08439 0.00025 0.00000 0.02161 0.02161 2.10600 D25 -0.04406 0.00005 0.00000 0.01885 0.01885 -0.02521 D26 -2.10183 0.00020 0.00000 0.02053 0.02053 -2.08130 D27 -1.05038 0.00015 0.00000 0.01595 0.01595 -1.03443 D28 3.10436 -0.00004 0.00000 0.01319 0.01319 3.11755 D29 1.04659 0.00010 0.00000 0.01487 0.01487 1.06146 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.078552 0.001800 NO RMS Displacement 0.023935 0.001200 NO Predicted change in Energy=-2.182533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418875 -0.492775 -1.164925 2 1 0 0.737227 -0.356992 -2.195082 3 1 0 0.213392 -1.548580 -1.023737 4 6 0 1.525651 -0.053291 -0.239773 5 1 0 1.814586 0.980435 -0.326831 6 6 0 2.132715 -0.828264 0.632760 7 1 0 1.870996 -1.863783 0.749761 8 1 0 2.915391 -0.460677 1.268605 9 6 0 -1.700346 0.985656 1.331236 10 1 0 -2.133415 0.745334 2.283442 11 1 0 -1.448477 2.017590 1.169487 12 6 0 -1.487324 0.067243 0.413869 13 1 0 -1.751470 -0.957459 0.613531 14 6 0 -0.883094 0.323789 -0.943737 15 1 0 -0.672877 1.381317 -1.063425 16 1 0 -1.597625 0.043788 -1.713187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086742 0.000000 3 H 1.084842 1.751095 0.000000 4 C 1.507980 2.130043 2.138343 0.000000 5 H 2.195622 2.537672 3.073340 1.076871 0.000000 6 C 2.506286 3.188444 2.635648 1.315455 2.072055 7 H 2.766648 3.496849 2.447917 2.091966 3.041679 8 H 3.486501 4.092955 3.706638 2.091063 2.415365 9 C 3.592725 4.492147 3.953560 3.735577 3.886381 10 H 4.465236 5.432576 4.659074 4.515881 4.738724 11 H 3.903641 4.662217 4.504398 3.888444 3.736608 12 C 2.537677 3.454740 2.751368 3.085417 3.505021 13 H 2.844158 3.800326 2.625024 3.505021 4.166110 14 C 1.552683 2.157490 2.171277 2.537677 2.844158 15 H 2.171277 2.508138 3.061265 2.751368 2.625024 16 H 2.157490 2.417515 2.508138 3.454740 3.800326 6 7 8 9 10 6 C 0.000000 7 H 1.074471 0.000000 8 H 1.073313 1.824464 0.000000 9 C 4.297736 4.605638 4.837440 0.000000 10 H 4.837440 5.019460 5.289121 1.073313 0.000000 11 H 4.605638 5.124464 5.019460 1.074471 1.824464 12 C 3.735577 3.888444 4.515881 1.315455 2.091063 13 H 3.886381 3.736608 4.738724 2.072055 2.415365 14 C 3.592725 3.903641 4.465236 2.506286 3.486501 15 H 3.953560 4.504398 4.659074 2.635648 3.706638 16 H 4.492147 4.662217 5.432576 3.188444 4.092955 11 12 13 14 15 11 H 0.000000 12 C 2.091966 0.000000 13 H 3.041679 1.076871 0.000000 14 C 2.766648 1.507980 2.195622 0.000000 15 H 2.447917 2.138343 3.073340 1.084842 0.000000 16 H 3.496849 2.130043 2.537672 1.086742 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 -0.142842 0.763087 1.081520 2 1 0 0.244357 1.183801 2.005688 3 1 0 -1.214454 0.931631 1.070479 4 6 0 0.501987 1.458752 -0.090764 5 1 0 1.573236 1.365300 -0.148591 6 6 0 -0.142842 2.144115 -1.009946 7 1 0 -1.211015 2.257980 -0.986967 8 1 0 0.368679 2.618735 -1.825472 9 6 0 0.142842 -2.144115 -1.009946 10 1 0 -0.368679 -2.618735 -1.825472 11 1 0 1.211015 -2.257980 -0.986967 12 6 0 -0.501987 -1.458752 -0.090764 13 1 0 -1.573236 -1.365300 -0.148591 14 6 0 0.142842 -0.763087 1.081520 15 1 0 1.214454 -0.931631 1.070479 16 1 0 -0.244357 -1.183801 2.005688 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6155121 2.2347060 1.8053243 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 218.9742686471 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\ircnew70.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996807 0.000000 0.000000 0.079848 Ang= 9.16 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691629361 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 -0.000238027 0.000160032 0.000041062 2 1 0.000033981 -0.000031568 -0.000066206 3 1 -0.000094816 0.000003799 0.000064151 4 6 -0.000052721 0.000127857 -0.000112694 5 1 -0.000149171 0.000076428 0.000154802 6 6 0.000171072 -0.000143032 -0.000062979 7 1 -0.000053377 -0.000042065 0.000080532 8 1 0.000008931 -0.000009912 -0.000027647 9 6 -0.000186424 0.000137444 -0.000006754 10 1 -0.000019981 0.000005889 -0.000022548 11 1 0.000080679 0.000052004 0.000043481 12 6 0.000005116 -0.000145186 -0.000103546 13 1 0.000202632 -0.000056967 0.000088043 14 6 0.000238647 -0.000159806 -0.000038246 15 1 0.000113007 0.000002822 0.000018477 16 1 -0.000059548 0.000022261 -0.000049929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238647 RMS 0.000102719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398271 RMS 0.000077737 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= -3.25D-05 DEPred=-2.18D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 7.78D-02 DXNew= 5.0454D-01 2.3326D-01 Trust test= 1.49D+00 RLast= 7.78D-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 0.03330 0.04129 Eigenvalues --- 0.04274 0.05424 0.05520 0.09219 0.09264 Eigenvalues --- 0.12756 0.12787 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16123 0.21833 0.21963 Eigenvalues --- 0.22000 0.23426 0.29348 0.31559 0.31604 Eigenvalues --- 0.35186 0.35216 0.35408 0.35422 0.36315 Eigenvalues --- 0.36421 0.36608 0.36811 0.36812 0.38822 Eigenvalues --- 0.62976 0.66314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.99636434D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.97083 -0.97083 Iteration 1 RMS(Cart)= 0.04696643 RMS(Int)= 0.00086335 Iteration 2 RMS(Cart)= 0.00118411 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000224 ClnCor: largest displacement from symmetrization is 5.49D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05365 0.00007 -0.00009 0.00040 0.00031 2.05396 R2 2.05005 0.00002 -0.00011 0.00014 0.00003 2.05009 R3 2.84967 -0.00003 0.00009 -0.00022 -0.00013 2.84954 R4 2.93414 -0.00040 0.00073 -0.00298 -0.00225 2.93190 R5 2.03499 0.00002 -0.00090 0.00026 -0.00064 2.03436 R6 2.48585 0.00017 -0.00073 0.00064 -0.00009 2.48576 R7 2.03046 0.00006 -0.00093 0.00049 -0.00044 2.03001 R8 2.02827 -0.00001 -0.00003 -0.00007 -0.00010 2.02817 R9 2.02827 -0.00001 -0.00003 -0.00007 -0.00010 2.02817 R10 2.03046 0.00006 -0.00093 0.00049 -0.00044 2.03001 R11 2.48585 0.00017 -0.00073 0.00064 -0.00009 2.48576 R12 2.03499 0.00002 -0.00090 0.00026 -0.00064 2.03436 R13 2.84967 -0.00003 0.00009 -0.00022 -0.00013 2.84954 R14 2.05005 0.00002 -0.00011 0.00014 0.00003 2.05009 R15 2.05365 0.00007 -0.00009 0.00040 0.00031 2.05396 A1 1.87597 0.00002 -0.00060 0.00054 -0.00006 1.87591 A2 1.90725 0.00003 -0.00089 0.00103 0.00014 1.90739 A3 1.89122 -0.00004 -0.00209 -0.00011 -0.00220 1.88902 A4 1.92070 -0.00002 -0.00063 -0.00029 -0.00092 1.91978 A5 1.91183 -0.00002 0.00063 -0.00070 -0.00007 1.91176 A6 1.95494 0.00002 0.00339 -0.00041 0.00297 1.95792 A7 2.01207 0.00005 0.00049 0.00034 0.00082 2.01289 A8 2.18211 -0.00010 -0.00019 -0.00084 -0.00103 2.18108 A9 2.08901 0.00005 -0.00028 0.00050 0.00021 2.08922 A10 2.12656 0.00003 -0.00057 0.00051 -0.00006 2.12650 A11 2.12669 -0.00002 0.00044 -0.00030 0.00013 2.12682 A12 2.02994 -0.00002 0.00013 -0.00021 -0.00008 2.02985 A13 2.02994 -0.00002 0.00013 -0.00021 -0.00008 2.02985 A14 2.12669 -0.00002 0.00044 -0.00030 0.00013 2.12682 A15 2.12656 0.00003 -0.00057 0.00051 -0.00006 2.12650 A16 2.08901 0.00005 -0.00028 0.00050 0.00021 2.08922 A17 2.18211 -0.00010 -0.00019 -0.00084 -0.00103 2.18108 A18 2.01207 0.00005 0.00049 0.00034 0.00082 2.01289 A19 1.95494 0.00002 0.00339 -0.00041 0.00297 1.95792 A20 1.91183 -0.00002 0.00063 -0.00070 -0.00007 1.91176 A21 1.89122 -0.00004 -0.00209 -0.00011 -0.00220 1.88902 A22 1.92070 -0.00002 -0.00063 -0.00029 -0.00092 1.91978 A23 1.90725 0.00003 -0.00089 0.00103 0.00014 1.90739 A24 1.87597 0.00002 -0.00060 0.00054 -0.00006 1.87591 D1 1.06146 0.00008 0.01444 0.02565 0.04009 1.10154 D2 -2.08130 0.00007 0.01993 0.02275 0.04268 -2.03862 D3 3.11755 0.00012 0.01281 0.02675 0.03956 -3.12608 D4 -0.02521 0.00010 0.01830 0.02385 0.04215 0.01694 D5 -1.03443 0.00010 0.01549 0.02536 0.04085 -0.99358 D6 2.10600 0.00008 0.02098 0.02246 0.04344 2.14944 D7 3.02542 0.00003 0.01376 0.02010 0.03386 3.05928 D8 -1.12149 0.00001 0.01569 0.01895 0.03464 -1.08685 D9 0.92021 0.00000 0.01414 0.01915 0.03329 0.95349 D10 0.98372 0.00004 0.01531 0.01991 0.03521 1.01893 D11 3.11999 0.00002 0.01724 0.01876 0.03600 -3.12719 D12 -1.12149 0.00001 0.01569 0.01895 0.03464 -1.08685 D13 -1.15255 0.00006 0.01338 0.02105 0.03442 -1.11813 D14 0.98372 0.00004 0.01531 0.01991 0.03521 1.01893 D15 3.02542 0.00003 0.01376 0.02010 0.03386 3.05928 D16 -0.00078 -0.00006 -0.00161 -0.00302 -0.00462 -0.00540 D17 -3.14006 -0.00001 -0.00324 0.00011 -0.00314 3.13999 D18 3.13960 -0.00008 0.00411 -0.00604 -0.00192 3.13768 D19 0.00032 -0.00003 0.00247 -0.00291 -0.00044 -0.00012 D20 0.00032 -0.00003 0.00247 -0.00291 -0.00044 -0.00012 D21 -3.14006 -0.00001 -0.00324 0.00011 -0.00314 3.13999 D22 3.13960 -0.00008 0.00411 -0.00604 -0.00192 3.13768 D23 -0.00078 -0.00006 -0.00161 -0.00302 -0.00462 -0.00540 D24 2.10600 0.00008 0.02098 0.02246 0.04344 2.14944 D25 -0.02521 0.00010 0.01830 0.02385 0.04215 0.01694 D26 -2.08130 0.00007 0.01993 0.02275 0.04268 -2.03862 D27 -1.03443 0.00010 0.01549 0.02536 0.04085 -0.99358 D28 3.11755 0.00012 0.01281 0.02675 0.03956 -3.12608 D29 1.06146 0.00008 0.01444 0.02565 0.04009 1.10154 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.144074 0.001800 NO RMS Displacement 0.046769 0.001200 NO Predicted change in Energy=-2.805070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422467 -0.487526 -1.158863 2 1 0 0.746809 -0.333141 -2.184696 3 1 0 0.219865 -1.546306 -1.036971 4 6 0 1.522276 -0.061494 -0.219334 5 1 0 1.783066 0.982234 -0.258683 6 6 0 2.156392 -0.860923 0.610790 7 1 0 1.921677 -1.906862 0.680818 8 1 0 2.934478 -0.503766 1.258024 9 6 0 -1.732109 1.015371 1.316472 10 1 0 -2.156605 0.786929 2.275381 11 1 0 -1.524718 2.051364 1.122327 12 6 0 -1.476003 0.078338 0.429526 13 1 0 -1.694342 -0.949936 0.661704 14 6 0 -0.883650 0.319646 -0.936009 15 1 0 -0.684203 1.377277 -1.072235 16 1 0 -1.601194 0.022126 -1.696258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086907 0.000000 3 H 1.084860 1.751203 0.000000 4 C 1.507911 2.130209 2.137633 0.000000 5 H 2.195847 2.552168 3.072921 1.076535 0.000000 6 C 2.505512 3.174936 2.633440 1.315407 2.071854 7 H 2.765242 3.473914 2.444783 2.091692 3.041175 8 H 3.485943 4.082563 3.704459 2.091053 2.415438 9 C 3.609458 4.496854 3.988871 3.756243 3.852099 10 H 4.479942 5.438442 4.697156 4.525217 4.688351 11 H 3.929545 4.667129 4.544158 3.943145 3.740543 12 C 2.539167 3.456061 2.768763 3.070871 3.451403 13 H 2.830047 3.800216 2.627802 3.451403 4.083228 14 C 1.551494 2.154935 2.170188 2.539167 2.830047 15 H 2.170188 2.492166 3.060379 2.768763 2.627802 16 H 2.154935 2.424439 2.492166 3.456061 3.800216 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.073261 1.824174 0.000000 9 C 4.374804 4.721616 4.907976 0.000000 10 H 4.907976 5.141160 5.349769 1.073261 0.000000 11 H 4.721616 5.266889 5.141160 1.074237 1.824174 12 C 3.756243 3.943145 4.525217 1.315407 2.091053 13 H 3.852099 3.740543 4.688351 2.071854 2.415438 14 C 3.609458 3.929545 4.479942 2.505512 3.485943 15 H 3.988871 4.544158 4.697156 2.633440 3.704459 16 H 4.496854 4.667129 5.438442 3.174936 4.082563 11 12 13 14 15 11 H 0.000000 12 C 2.091692 0.000000 13 H 3.041175 1.076535 0.000000 14 C 2.765242 1.507911 2.195847 0.000000 15 H 2.444783 2.137633 3.072921 1.084860 0.000000 16 H 3.473914 2.130209 2.552168 1.086907 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 -0.124572 0.765679 1.075907 2 1 0 0.288399 1.177413 1.993129 3 1 0 -1.191941 0.959561 1.083269 4 6 0 0.515001 1.446491 -0.107832 5 1 0 1.576527 1.297210 -0.206857 6 6 0 -0.124572 2.183852 -0.989614 7 1 0 -1.183574 2.352484 -0.925875 8 1 0 0.382014 2.647465 -1.814430 9 6 0 0.124572 -2.183852 -0.989614 10 1 0 -0.382014 -2.647465 -1.814430 11 1 0 1.183574 -2.352484 -0.925875 12 6 0 -0.515001 -1.446491 -0.107832 13 1 0 -1.576527 -1.297210 -0.206857 14 6 0 0.124572 -0.765679 1.075907 15 1 0 1.191941 -0.959561 1.083269 16 1 0 -0.288399 -1.177413 1.993129 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7216668 2.1940425 1.7871322 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 218.7717057436 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\ircnew70.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000000 0.000000 0.006824 Ang= 0.78 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691660738 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 -0.000276157 0.000009468 -0.000083934 2 1 0.000112084 -0.000154674 -0.000032774 3 1 -0.000024242 -0.000044365 0.000043889 4 6 -0.000159512 0.000179970 -0.000147134 5 1 -0.000032685 0.000247231 0.000062670 6 6 0.000128033 -0.000005543 0.000198808 7 1 -0.000032877 -0.000266880 0.000047089 8 1 0.000043270 0.000013194 -0.000033588 9 6 -0.000033474 0.000039965 0.000230717 10 1 -0.000052872 -0.000016689 -0.000010028 11 1 0.000040584 0.000269685 -0.000012084 12 6 0.000089463 -0.000205469 -0.000171056 13 1 0.000064109 -0.000235792 0.000080070 14 6 0.000216065 -0.000031343 -0.000189025 15 1 0.000038850 0.000049683 0.000022462 16 1 -0.000120638 0.000151561 -0.000006082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276157 RMS 0.000129854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457772 RMS 0.000137926 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= -3.14D-05 DEPred=-2.81D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3264D-01 Trust test= 1.12D+00 RLast= 1.78D-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 --- 0.12774 0.12898 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16131 0.21967 0.21976 Eigenvalues --- 0.22000 0.24896 0.29606 0.31559 0.31632 Eigenvalues --- 0.35186 0.35218 0.35408 0.35422 0.36315 Eigenvalues --- 0.36430 0.36608 0.36812 0.36814 0.40438 Eigenvalues --- 0.62976 0.67935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.28624469D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18702 -0.40385 0.21683 Iteration 1 RMS(Cart)= 0.00871403 RMS(Int)= 0.00002224 Iteration 2 RMS(Cart)= 0.00003339 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 ClnCor: largest displacement from symmetrization is 3.06D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05396 0.00004 0.00008 0.00003 0.00011 2.05406 R2 2.05009 0.00005 0.00003 0.00010 0.00013 2.05022 R3 2.84954 0.00009 -0.00004 0.00040 0.00036 2.84989 R4 2.93190 -0.00020 -0.00058 0.00000 -0.00059 2.93131 R5 2.03436 0.00023 0.00008 0.00031 0.00039 2.03474 R6 2.48576 0.00036 0.00015 0.00023 0.00038 2.48614 R7 2.03001 0.00027 0.00012 0.00037 0.00050 2.03051 R8 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02821 R9 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02821 R10 2.03001 0.00027 0.00012 0.00037 0.00050 2.03051 R11 2.48576 0.00036 0.00015 0.00023 0.00038 2.48614 R12 2.03436 0.00023 0.00008 0.00031 0.00039 2.03474 R13 2.84954 0.00009 -0.00004 0.00040 0.00036 2.84989 R14 2.05009 0.00005 0.00003 0.00010 0.00013 2.05022 R15 2.05396 0.00004 0.00008 0.00003 0.00011 2.05406 A1 1.87591 -0.00010 0.00012 -0.00050 -0.00038 1.87553 A2 1.90739 0.00007 0.00023 -0.00030 -0.00007 1.90732 A3 1.88902 0.00025 0.00006 0.00136 0.00142 1.89044 A4 1.91978 0.00015 -0.00003 -0.00004 -0.00007 1.91971 A5 1.91176 0.00010 -0.00016 0.00053 0.00037 1.91213 A6 1.95792 -0.00046 -0.00020 -0.00102 -0.00122 1.95670 A7 2.01289 -0.00001 0.00004 0.00004 0.00009 2.01298 A8 2.18108 0.00000 -0.00015 0.00006 -0.00009 2.18099 A9 2.08922 0.00002 0.00010 -0.00010 0.00000 2.08922 A10 2.12650 0.00007 0.00012 0.00015 0.00027 2.12677 A11 2.12682 -0.00005 -0.00007 -0.00014 -0.00022 2.12661 A12 2.02985 -0.00001 -0.00004 0.00000 -0.00005 2.02980 A13 2.02985 -0.00001 -0.00004 0.00000 -0.00005 2.02980 A14 2.12682 -0.00005 -0.00007 -0.00014 -0.00022 2.12661 A15 2.12650 0.00007 0.00012 0.00015 0.00027 2.12677 A16 2.08922 0.00002 0.00010 -0.00010 0.00000 2.08922 A17 2.18108 0.00000 -0.00015 0.00006 -0.00009 2.18099 A18 2.01289 -0.00001 0.00004 0.00004 0.00009 2.01298 A19 1.95792 -0.00046 -0.00020 -0.00102 -0.00122 1.95670 A20 1.91176 0.00010 -0.00016 0.00053 0.00037 1.91213 A21 1.88902 0.00025 0.00006 0.00136 0.00142 1.89044 A22 1.91978 0.00015 -0.00003 -0.00004 -0.00007 1.91971 A23 1.90739 0.00007 0.00023 -0.00030 -0.00007 1.90732 A24 1.87591 -0.00010 0.00012 -0.00050 -0.00038 1.87553 D1 1.10154 0.00007 0.00427 0.00838 0.01266 1.11420 D2 -2.03862 0.00004 0.00353 0.00944 0.01297 -2.02565 D3 -3.12608 0.00008 0.00454 0.00757 0.01211 -3.11397 D4 0.01694 0.00005 0.00380 0.00863 0.01243 0.02937 D5 -0.99358 -0.00001 0.00418 0.00752 0.01170 -0.98188 D6 2.14944 -0.00003 0.00344 0.00858 0.01202 2.16146 D7 3.05928 0.00003 0.00326 -0.00667 -0.00341 3.05586 D8 -1.08685 -0.00003 0.00298 -0.00704 -0.00407 -1.09092 D9 0.95349 0.00006 0.00307 -0.00658 -0.00351 0.94998 D10 1.01893 -0.00006 0.00317 -0.00714 -0.00397 1.01496 D11 -3.12719 -0.00011 0.00288 -0.00751 -0.00463 -3.13182 D12 -1.08685 -0.00003 0.00298 -0.00704 -0.00407 -1.09092 D13 -1.11813 0.00000 0.00345 -0.00677 -0.00332 -1.12144 D14 1.01893 -0.00006 0.00317 -0.00714 -0.00397 1.01496 D15 3.05928 0.00003 0.00326 -0.00667 -0.00341 3.05586 D16 -0.00540 0.00001 -0.00051 0.00071 0.00021 -0.00519 D17 3.13999 -0.00003 0.00014 -0.00203 -0.00190 3.13809 D18 3.13768 -0.00002 -0.00128 0.00182 0.00054 3.13821 D19 -0.00012 -0.00006 -0.00063 -0.00093 -0.00157 -0.00169 D20 -0.00012 -0.00006 -0.00063 -0.00093 -0.00157 -0.00169 D21 3.13999 -0.00003 0.00014 -0.00203 -0.00190 3.13809 D22 3.13768 -0.00002 -0.00128 0.00182 0.00054 3.13821 D23 -0.00540 0.00001 -0.00051 0.00071 0.00021 -0.00519 D24 2.14944 -0.00003 0.00344 0.00858 0.01202 2.16146 D25 0.01694 0.00005 0.00380 0.00863 0.01243 0.02937 D26 -2.03862 0.00004 0.00353 0.00944 0.01297 -2.02565 D27 -0.99358 -0.00001 0.00418 0.00752 0.01170 -0.98188 D28 -3.12608 0.00008 0.00454 0.00757 0.01211 -3.11397 D29 1.10154 0.00007 0.00427 0.00838 0.01266 1.11420 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.030672 0.001800 NO RMS Displacement 0.008713 0.001200 NO Predicted change in Energy=-3.969330D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421525 -0.489493 -1.156153 2 1 0 0.746891 -0.339263 -2.182339 3 1 0 0.216285 -1.547493 -1.031313 4 6 0 1.522213 -0.063529 -0.217322 5 1 0 1.777729 0.981908 -0.251092 6 6 0 2.163181 -0.865017 0.605843 7 1 0 1.934377 -1.912909 0.670049 8 1 0 2.942613 -0.508037 1.251585 9 6 0 -1.740476 1.018892 1.314252 10 1 0 -2.166823 0.790442 2.272359 11 1 0 -1.540949 2.056126 1.117061 12 6 0 -1.475174 0.080653 0.430992 13 1 0 -1.686338 -0.948639 0.666228 14 6 0 -0.881729 0.321969 -0.934274 15 1 0 -0.678630 1.379189 -1.068841 16 1 0 -1.600490 0.028533 -1.695043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086964 0.000000 3 H 1.084929 1.751064 0.000000 4 C 1.508099 2.130363 2.137797 0.000000 5 H 2.196235 2.556919 3.073226 1.076739 0.000000 6 C 2.505797 3.171160 2.633716 1.315608 2.072207 7 H 2.765836 3.467363 2.445405 2.092250 3.041875 8 H 3.486177 4.079401 3.704720 2.091127 2.415559 9 C 3.612807 4.500859 3.989601 3.763309 3.850901 10 H 4.482463 5.441535 4.696743 4.531751 4.686572 11 H 3.936875 4.675269 4.548566 3.956827 3.746920 12 C 2.538024 3.455923 2.765905 3.070086 3.443672 13 H 2.824000 3.795561 2.619208 3.443672 4.070411 14 C 1.551184 2.155759 2.170239 2.538024 2.824000 15 H 2.170239 2.495008 3.060678 2.765905 2.619208 16 H 2.155759 2.425475 2.495008 3.455923 3.795561 6 7 8 9 10 6 C 0.000000 7 H 1.074500 0.000000 8 H 1.073280 1.824387 0.000000 9 C 4.391981 4.744997 4.926130 0.000000 10 H 4.926130 5.166754 5.369764 1.073280 0.000000 11 H 4.744997 5.294427 5.166754 1.074500 1.824387 12 C 3.763309 3.956827 4.531751 1.315608 2.091127 13 H 3.850901 3.746920 4.686572 2.072207 2.415559 14 C 3.612807 3.936875 4.482463 2.505797 3.486177 15 H 3.989601 4.548566 4.696743 2.633716 3.704720 16 H 4.500859 4.675269 5.441535 3.171160 4.079401 11 12 13 14 15 11 H 0.000000 12 C 2.092250 0.000000 13 H 3.041875 1.076739 0.000000 14 C 2.765836 1.508099 2.196235 0.000000 15 H 2.445405 2.137797 3.073226 1.084929 0.000000 16 H 3.467363 2.130363 2.556919 1.086964 1.751064 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 -0.128169 0.764928 1.073709 2 1 0 0.280822 1.179776 1.991379 3 1 0 -1.196455 0.954166 1.078704 4 6 0 0.510834 1.447551 -0.109534 5 1 0 1.571435 1.293311 -0.212995 6 6 0 -0.128169 2.192247 -0.985849 7 1 0 -1.186235 2.366556 -0.917556 8 1 0 0.378327 2.658093 -1.809487 9 6 0 0.128169 -2.192247 -0.985849 10 1 0 -0.378327 -2.658093 -1.809487 11 1 0 1.186235 -2.366556 -0.917556 12 6 0 -0.510834 -1.447551 -0.109534 13 1 0 -1.571435 -1.293311 -0.212995 14 6 0 0.128169 -0.764928 1.073709 15 1 0 1.196455 -0.954166 1.078704 16 1 0 -0.280822 -1.179776 1.991379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7482141 2.1838583 1.7825650 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 218.7076315360 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\ircnew70.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000885 Ang= -0.10 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691666002 A.U. after 9 cycles NFock= 9 Conv=0.79D-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 -0.000164807 0.000098330 -0.000097328 2 1 0.000053167 -0.000054429 -0.000004571 3 1 -0.000026267 0.000005905 0.000026358 4 6 -0.000020004 0.000017397 0.000018275 5 1 -0.000042864 0.000076925 0.000030050 6 6 0.000109539 -0.000010312 -0.000016164 7 1 -0.000047128 -0.000056971 0.000054440 8 1 -0.000014330 0.000012275 0.000015414 9 6 -0.000106566 0.000011395 0.000029672 10 1 0.000019857 -0.000010263 0.000009693 11 1 0.000063614 0.000062972 0.000020448 12 6 0.000026376 -0.000015078 0.000010667 13 1 0.000054040 -0.000072856 0.000020720 14 6 0.000112329 -0.000117433 -0.000141048 15 1 0.000035052 -0.000002706 0.000013549 16 1 -0.000052010 0.000054850 0.000009827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164807 RMS 0.000059378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230344 RMS 0.000064300 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 1.3339D-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 0.21618 0.21965 Eigenvalues --- 0.22000 0.22721 0.28723 0.31539 0.31559 Eigenvalues --- 0.35186 0.35219 0.35408 0.35429 0.36315 Eigenvalues --- 0.36418 0.36608 0.36811 0.36812 0.38034 Eigenvalues --- 0.62976 0.65519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.50633561D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12079 0.01716 -0.45391 0.31596 Iteration 1 RMS(Cart)= 0.00196719 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 ClnCor: largest displacement from symmetrization is 3.20D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05406 0.00001 0.00008 -0.00007 0.00002 2.05408 R2 2.05022 0.00000 0.00006 -0.00005 0.00001 2.05023 R3 2.84989 0.00006 0.00000 0.00033 0.00032 2.85022 R4 2.93131 -0.00018 -0.00062 0.00012 -0.00050 2.93081 R5 2.03474 0.00006 0.00025 -0.00009 0.00016 2.03490 R6 2.48614 0.00009 0.00027 -0.00016 0.00011 2.48625 R7 2.03051 0.00007 0.00030 -0.00013 0.00017 2.03069 R8 2.02821 0.00000 0.00000 0.00002 0.00002 2.02822 R9 2.02821 0.00000 0.00000 0.00002 0.00002 2.02822 R10 2.03051 0.00007 0.00030 -0.00013 0.00017 2.03069 R11 2.48614 0.00009 0.00027 -0.00016 0.00011 2.48625 R12 2.03474 0.00006 0.00025 -0.00009 0.00016 2.03490 R13 2.84989 0.00006 0.00000 0.00033 0.00032 2.85022 R14 2.05022 0.00000 0.00006 -0.00005 0.00001 2.05023 R15 2.05406 0.00001 0.00008 -0.00007 0.00002 2.05408 A1 1.87553 -0.00004 0.00014 -0.00017 -0.00003 1.87550 A2 1.90732 0.00004 0.00030 -0.00006 0.00024 1.90756 A3 1.89044 0.00013 0.00055 0.00083 0.00138 1.89182 A4 1.91971 0.00007 0.00007 -0.00026 -0.00020 1.91951 A5 1.91213 0.00002 -0.00017 -0.00001 -0.00018 1.91195 A6 1.95670 -0.00023 -0.00084 -0.00031 -0.00114 1.95555 A7 2.01298 -0.00004 -0.00004 -0.00018 -0.00021 2.01277 A8 2.18099 0.00004 -0.00009 0.00034 0.00025 2.18123 A9 2.08922 0.00000 0.00012 -0.00016 -0.00003 2.08919 A10 2.12677 0.00002 0.00021 -0.00012 0.00009 2.12686 A11 2.12661 -0.00002 -0.00015 0.00005 -0.00010 2.12651 A12 2.02980 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 2.02980 0.00000 -0.00006 0.00006 0.00000 2.02981 A14 2.12661 -0.00002 -0.00015 0.00005 -0.00010 2.12651 A15 2.12677 0.00002 0.00021 -0.00012 0.00009 2.12686 A16 2.08922 0.00000 0.00012 -0.00016 -0.00003 2.08919 A17 2.18099 0.00004 -0.00009 0.00034 0.00025 2.18123 A18 2.01298 -0.00004 -0.00004 -0.00018 -0.00021 2.01277 A19 1.95670 -0.00023 -0.00084 -0.00031 -0.00114 1.95555 A20 1.91213 0.00002 -0.00017 -0.00001 -0.00018 1.91195 A21 1.89044 0.00013 0.00055 0.00083 0.00138 1.89182 A22 1.91971 0.00007 0.00007 -0.00026 -0.00020 1.91951 A23 1.90732 0.00004 0.00030 -0.00006 0.00024 1.90756 A24 1.87553 -0.00004 0.00014 -0.00017 -0.00003 1.87550 D1 1.11420 0.00003 0.00236 0.00097 0.00333 1.11753 D2 -2.02565 0.00000 0.00097 0.00131 0.00228 -2.02337 D3 -3.11397 0.00005 0.00275 0.00057 0.00332 -3.11064 D4 0.02937 0.00002 0.00136 0.00091 0.00227 0.03164 D5 -0.98188 -0.00002 0.00201 0.00016 0.00217 -0.97970 D6 2.16146 -0.00005 0.00062 0.00050 0.00112 2.16258 D7 3.05586 0.00003 -0.00022 0.00088 0.00066 3.05653 D8 -1.09092 -0.00001 -0.00082 0.00033 -0.00049 -1.09141 D9 0.94998 0.00003 -0.00043 0.00059 0.00016 0.95014 D10 1.01496 -0.00001 -0.00060 0.00062 0.00002 1.01498 D11 -3.13182 -0.00006 -0.00120 0.00007 -0.00113 -3.13295 D12 -1.09092 -0.00001 -0.00082 0.00033 -0.00049 -1.09141 D13 -1.12144 0.00004 -0.00001 0.00117 0.00117 -1.12027 D14 1.01496 -0.00001 -0.00060 0.00062 0.00002 1.01498 D15 3.05586 0.00003 -0.00022 0.00088 0.00066 3.05653 D16 -0.00519 -0.00004 -0.00009 -0.00055 -0.00064 -0.00583 D17 3.13809 0.00004 0.00039 0.00059 0.00098 3.13907 D18 3.13821 -0.00007 -0.00154 -0.00020 -0.00174 3.13648 D19 -0.00169 0.00000 -0.00106 0.00094 -0.00011 -0.00180 D20 -0.00169 0.00000 -0.00106 0.00094 -0.00011 -0.00180 D21 3.13809 0.00004 0.00039 0.00059 0.00098 3.13907 D22 3.13821 -0.00007 -0.00154 -0.00020 -0.00174 3.13648 D23 -0.00519 -0.00004 -0.00009 -0.00055 -0.00064 -0.00583 D24 2.16146 -0.00005 0.00062 0.00050 0.00112 2.16258 D25 0.02937 0.00002 0.00136 0.00091 0.00227 0.03164 D26 -2.02565 0.00000 0.00097 0.00131 0.00228 -2.02337 D27 -0.98188 -0.00002 0.00201 0.00016 0.00217 -0.97970 D28 -3.11397 0.00005 0.00275 0.00057 0.00332 -3.11064 D29 1.11420 0.00003 0.00236 0.00097 0.00333 1.11753 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.007454 0.001800 NO RMS Displacement 0.001968 0.001200 NO Predicted change in Energy=-9.907965D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421020 -0.489774 -1.157163 2 1 0 0.747700 -0.340586 -2.183093 3 1 0 0.215300 -1.547604 -1.031637 4 6 0 1.520663 -0.063491 -0.216978 5 1 0 1.774337 0.982536 -0.249072 6 6 0 2.161976 -0.864844 0.606140 7 1 0 1.934000 -1.913036 0.669929 8 1 0 2.939893 -0.507141 1.253323 9 6 0 -1.739251 1.018726 1.314041 10 1 0 -2.163598 0.789730 2.272917 11 1 0 -1.540660 2.056221 1.116777 12 6 0 -1.473622 0.080615 0.430659 13 1 0 -1.682393 -0.949066 0.666718 14 6 0 -0.881701 0.322076 -0.935432 15 1 0 -0.677874 1.379216 -1.069558 16 1 0 -1.601583 0.029753 -1.695581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086973 0.000000 3 H 1.084934 1.751055 0.000000 4 C 1.508270 2.130695 2.137810 0.000000 5 H 2.196313 2.558334 3.073208 1.076825 0.000000 6 C 2.506161 3.170938 2.634012 1.315665 2.072309 7 H 2.766414 3.466936 2.445976 2.092432 3.042103 8 H 3.486468 4.079511 3.704998 2.091130 2.415542 9 C 3.612367 4.501400 3.988549 3.760619 3.845769 10 H 4.481387 5.441442 4.694929 4.527841 4.680271 11 H 3.937141 4.676582 4.548256 3.955222 3.742666 12 C 2.536965 3.455920 2.764392 3.066911 3.438711 13 H 2.821673 3.794341 2.616084 3.438711 4.064325 14 C 1.550919 2.156554 2.169878 2.536965 2.821673 15 H 2.169878 2.495985 3.060306 2.764392 2.616084 16 H 2.156554 2.427745 2.495985 3.455920 3.794341 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073290 1.824475 0.000000 9 C 4.389594 4.743720 4.922027 0.000000 10 H 4.922027 5.163799 5.363494 1.073290 0.000000 11 H 4.743720 5.294142 5.163799 1.074592 1.824475 12 C 3.760619 3.955222 4.527841 1.315665 2.091130 13 H 3.845769 3.742666 4.680271 2.072309 2.415542 14 C 3.612367 3.937141 4.481387 2.506161 3.486468 15 H 3.988549 4.548256 4.694929 2.634012 3.704998 16 H 4.501400 4.676582 5.441442 3.170938 4.079511 11 12 13 14 15 11 H 0.000000 12 C 2.092432 0.000000 13 H 3.042103 1.076825 0.000000 14 C 2.766414 1.508270 2.196313 0.000000 15 H 2.445976 2.137810 3.073208 1.084934 0.000000 16 H 3.466936 2.130695 2.558334 1.086973 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 -0.128439 0.764749 1.074591 2 1 0 0.280021 1.181133 1.991812 3 1 0 -1.196838 0.953387 1.079007 4 6 0 0.510298 1.446057 -0.109771 5 1 0 1.570537 1.289612 -0.214515 6 6 0 -0.128439 2.191035 -0.986124 7 1 0 -1.186424 2.366302 -0.917580 8 1 0 0.377981 2.654976 -1.810897 9 6 0 0.128439 -2.191035 -0.986124 10 1 0 -0.377981 -2.654976 -1.810897 11 1 0 1.186424 -2.366302 -0.917580 12 6 0 -0.510298 -1.446057 -0.109771 13 1 0 -1.570537 -1.289612 -0.214515 14 6 0 0.128439 -0.764749 1.074591 15 1 0 1.196838 -0.953387 1.079007 16 1 0 -0.280021 -1.181133 1.991812 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7438360 2.1867269 1.7839374 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 218.7362344673 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\ircnew70.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000032 Ang= 0.00 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=0.44D-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 -0.000045596 -0.000002331 -0.000011191 2 1 -0.000007317 0.000010512 0.000011904 3 1 -0.000003360 -0.000008648 0.000000151 4 6 0.000021780 0.000008687 0.000022218 5 1 -0.000005923 0.000003135 -0.000008135 6 6 -0.000023686 -0.000000118 0.000011407 7 1 0.000008496 -0.000001107 -0.000004222 8 1 0.000002818 -0.000000992 -0.000011242 9 6 0.000026267 0.000001057 0.000000316 10 1 -0.000007285 -0.000000634 -0.000009047 11 1 -0.000009515 0.000000737 -0.000000404 12 6 -0.000010215 -0.000004477 0.000030316 13 1 0.000002088 -0.000004531 -0.000009284 14 6 0.000036657 -0.000000923 -0.000029412 15 1 0.000002825 0.000008453 -0.000002581 16 1 0.000011965 -0.000008820 0.000009208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045596 RMS 0.000013955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050680 RMS 0.000009039 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= -1.00D-06 DEPred=-9.91D-07 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.86D-03 DXNew= 8.4853D-01 2.9589D-02 Trust test= 1.01D+00 RLast= 9.86D-03 DXMaxT set to 5.05D-01 ITU= 1 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 0.09176 0.09227 Eigenvalues --- 0.12656 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16067 0.19867 0.21963 Eigenvalues --- 0.22000 0.22417 0.27892 0.31517 0.31559 Eigenvalues --- 0.35186 0.35250 0.35408 0.35443 0.36315 Eigenvalues --- 0.36402 0.36608 0.36812 0.36818 0.37696 Eigenvalues --- 0.62976 0.65379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.37143608D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88284 0.15128 -0.01088 -0.06394 0.04070 Iteration 1 RMS(Cart)= 0.00043972 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 2.39D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05408 -0.00001 0.00001 -0.00004 -0.00003 2.05405 R2 2.05023 0.00001 0.00001 0.00001 0.00002 2.05025 R3 2.85022 0.00001 -0.00003 0.00007 0.00004 2.85026 R4 2.93081 -0.00005 -0.00004 -0.00014 -0.00018 2.93063 R5 2.03490 0.00000 0.00002 -0.00001 0.00000 2.03491 R6 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R7 2.03069 0.00000 0.00003 -0.00003 0.00000 2.03068 R8 2.02822 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R9 2.02822 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R10 2.03069 0.00000 0.00003 -0.00003 0.00000 2.03068 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R12 2.03490 0.00000 0.00002 -0.00001 0.00000 2.03491 R13 2.85022 0.00001 -0.00003 0.00007 0.00004 2.85026 R14 2.05023 0.00001 0.00001 0.00001 0.00002 2.05025 R15 2.05408 -0.00001 0.00001 -0.00004 -0.00003 2.05405 A1 1.87550 0.00000 0.00001 0.00004 0.00006 1.87556 A2 1.90756 0.00000 0.00001 -0.00003 -0.00002 1.90755 A3 1.89182 -0.00001 -0.00008 0.00001 -0.00007 1.89175 A4 1.91951 0.00001 0.00003 0.00003 0.00006 1.91957 A5 1.91195 0.00001 0.00001 0.00005 0.00005 1.91200 A6 1.95555 -0.00001 0.00002 -0.00010 -0.00008 1.95548 A7 2.01277 -0.00001 0.00003 -0.00008 -0.00006 2.01271 A8 2.18123 0.00000 -0.00005 0.00005 0.00000 2.18123 A9 2.08919 0.00001 0.00002 0.00004 0.00006 2.08924 A10 2.12686 0.00001 0.00002 0.00001 0.00004 2.12690 A11 2.12651 -0.00001 -0.00001 -0.00002 -0.00003 2.12648 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A14 2.12651 -0.00001 -0.00001 -0.00002 -0.00003 2.12648 A15 2.12686 0.00001 0.00002 0.00001 0.00004 2.12690 A16 2.08919 0.00001 0.00002 0.00004 0.00006 2.08924 A17 2.18123 0.00000 -0.00005 0.00005 0.00000 2.18123 A18 2.01277 -0.00001 0.00003 -0.00008 -0.00006 2.01271 A19 1.95555 -0.00001 0.00002 -0.00010 -0.00008 1.95548 A20 1.91195 0.00001 0.00001 0.00005 0.00005 1.91200 A21 1.89182 -0.00001 -0.00008 0.00001 -0.00007 1.89175 A22 1.91951 0.00001 0.00003 0.00003 0.00006 1.91957 A23 1.90756 0.00000 0.00001 -0.00003 -0.00002 1.90755 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 -2.02337 -0.00001 0.00033 0.00000 0.00033 -2.02304 D3 -3.11064 0.00000 0.00041 -0.00007 0.00033 -3.11031 D4 0.03164 0.00000 0.00037 0.00005 0.00042 0.03206 D5 -0.97970 0.00000 0.00044 -0.00005 0.00039 -0.97931 D6 2.16258 0.00001 0.00041 0.00007 0.00048 2.16306 D7 3.05653 0.00000 0.00002 0.00041 0.00042 3.05695 D8 -1.09141 0.00000 0.00007 0.00042 0.00049 -1.09092 D9 0.95014 0.00001 0.00004 0.00050 0.00054 0.95068 D10 1.01498 0.00000 0.00004 0.00033 0.00037 1.01535 D11 -3.13295 0.00000 0.00009 0.00034 0.00043 -3.13252 D12 -1.09141 0.00000 0.00007 0.00042 0.00049 -1.09092 D13 -1.12027 -0.00001 -0.00001 0.00032 0.00031 -1.11996 D14 1.01498 0.00000 0.00004 0.00033 0.00037 1.01535 D15 3.05653 0.00000 0.00002 0.00041 0.00042 3.05695 D16 -0.00583 0.00001 0.00004 0.00008 0.00012 -0.00571 D17 3.13907 -0.00001 -0.00012 -0.00017 -0.00028 3.13879 D18 3.13648 0.00001 0.00000 0.00021 0.00022 3.13670 D19 -0.00180 -0.00001 -0.00015 -0.00004 -0.00019 -0.00199 D20 -0.00180 -0.00001 -0.00015 -0.00004 -0.00019 -0.00199 D21 3.13907 -0.00001 -0.00012 -0.00017 -0.00028 3.13879 D22 3.13648 0.00001 0.00000 0.00021 0.00022 3.13670 D23 -0.00583 0.00001 0.00004 0.00008 0.00012 -0.00571 D24 2.16258 0.00001 0.00041 0.00007 0.00048 2.16306 D25 0.03164 0.00000 0.00037 0.00005 0.00042 0.03206 D26 -2.02337 -0.00001 0.00033 0.00000 0.00033 -2.02304 D27 -0.97970 0.00000 0.00044 -0.00005 0.00039 -0.97931 D28 -3.11064 0.00000 0.00041 -0.00007 0.00033 -3.11031 D29 1.11753 -0.00001 0.00037 -0.00013 0.00024 1.11777 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001366 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-2.481557D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5083 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5509 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3157 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.5083 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4583 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2954 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.3932 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.98 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.5467 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.045 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.323 -DE/DX = 0.0 ! ! A8 A(1,4,6) 124.9754 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.7015 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.8602 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.8401 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2994 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2994 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8401 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8602 -DE/DX = 0.0 ! ! A16 A(9,12,13) 119.7015 -DE/DX = 0.0 ! ! A17 A(9,12,14) 124.9754 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.323 -DE/DX = 0.0 ! ! A19 A(1,14,12) 112.045 -DE/DX = 0.0 ! ! A20 A(1,14,15) 109.5467 -DE/DX = 0.0 ! ! A21 A(1,14,16) 108.3932 -DE/DX = 0.0 ! ! A22 A(12,14,15) 109.98 -DE/DX = 0.0 ! ! A23 A(12,14,16) 109.2954 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4583 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 64.0298 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -115.9306 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -178.2268 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 1.8128 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -56.1329 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 123.9067 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 175.1261 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -62.5329 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 54.4391 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 58.1541 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -179.505 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -62.5329 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -64.1869 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 58.1541 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 175.1261 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -0.3342 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 179.8556 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 179.707 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -0.1032 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -0.1032 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) 179.8556 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 179.707 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) -0.3342 -DE/DX = 0.0 ! ! D24 D(9,12,14,1) 123.9067 -DE/DX = 0.0 ! ! D25 D(9,12,14,15) 1.8128 -DE/DX = 0.0 ! ! D26 D(9,12,14,16) -115.9306 -DE/DX = 0.0 ! ! D27 D(13,12,14,1) -56.1329 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -178.2268 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 64.0298 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421020 -0.489774 -1.157163 2 1 0 0.747700 -0.340586 -2.183093 3 1 0 0.215300 -1.547604 -1.031637 4 6 0 1.520663 -0.063491 -0.216978 5 1 0 1.774337 0.982536 -0.249072 6 6 0 2.161976 -0.864844 0.606140 7 1 0 1.934000 -1.913036 0.669929 8 1 0 2.939893 -0.507141 1.253323 9 6 0 -1.739251 1.018726 1.314041 10 1 0 -2.163598 0.789730 2.272917 11 1 0 -1.540660 2.056221 1.116777 12 6 0 -1.473622 0.080615 0.430659 13 1 0 -1.682393 -0.949066 0.666718 14 6 0 -0.881701 0.322076 -0.935432 15 1 0 -0.677874 1.379216 -1.069558 16 1 0 -1.601583 0.029753 -1.695581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086973 0.000000 3 H 1.084934 1.751055 0.000000 4 C 1.508270 2.130695 2.137810 0.000000 5 H 2.196313 2.558334 3.073208 1.076825 0.000000 6 C 2.506161 3.170938 2.634012 1.315665 2.072309 7 H 2.766414 3.466936 2.445976 2.092432 3.042103 8 H 3.486468 4.079511 3.704998 2.091130 2.415542 9 C 3.612367 4.501400 3.988549 3.760619 3.845769 10 H 4.481387 5.441442 4.694929 4.527841 4.680271 11 H 3.937141 4.676582 4.548256 3.955222 3.742666 12 C 2.536965 3.455920 2.764392 3.066911 3.438711 13 H 2.821673 3.794341 2.616084 3.438711 4.064325 14 C 1.550919 2.156554 2.169878 2.536965 2.821673 15 H 2.169878 2.495985 3.060306 2.764392 2.616084 16 H 2.156554 2.427745 2.495985 3.455920 3.794341 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073290 1.824475 0.000000 9 C 4.389594 4.743720 4.922027 0.000000 10 H 4.922027 5.163799 5.363494 1.073290 0.000000 11 H 4.743720 5.294142 5.163799 1.074592 1.824475 12 C 3.760619 3.955222 4.527841 1.315665 2.091130 13 H 3.845769 3.742666 4.680271 2.072309 2.415542 14 C 3.612367 3.937141 4.481387 2.506161 3.486468 15 H 3.988549 4.548256 4.694929 2.634012 3.704998 16 H 4.501400 4.676582 5.441442 3.170938 4.079511 11 12 13 14 15 11 H 0.000000 12 C 2.092432 0.000000 13 H 3.042103 1.076825 0.000000 14 C 2.766414 1.508270 2.196313 0.000000 15 H 2.445976 2.137810 3.073208 1.084934 0.000000 16 H 3.466936 2.130695 2.558334 1.086973 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 -0.128439 0.764749 1.074591 2 1 0 0.280021 1.181133 1.991812 3 1 0 -1.196838 0.953387 1.079007 4 6 0 0.510298 1.446057 -0.109771 5 1 0 1.570537 1.289612 -0.214515 6 6 0 -0.128439 2.191035 -0.986124 7 1 0 -1.186424 2.366302 -0.917580 8 1 0 0.377981 2.654976 -1.810897 9 6 0 0.128439 -2.191035 -0.986124 10 1 0 -0.377981 -2.654976 -1.810897 11 1 0 1.186424 -2.366302 -0.917580 12 6 0 -0.510298 -1.446057 -0.109771 13 1 0 -1.570537 -1.289612 -0.214515 14 6 0 0.128439 -0.764749 1.074591 15 1 0 1.196838 -0.953387 1.079007 16 1 0 -0.280021 -1.181133 1.991812 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7438360 2.1867269 1.7839374 ********************************************************************** 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 5.458556 0.387696 0.391215 0.267088 -0.041254 -0.078352 2 H 0.387696 0.503816 -0.023230 -0.048812 -0.000156 0.000535 3 H 0.391215 -0.023230 0.501023 -0.050538 0.002268 0.001953 4 C 0.267088 -0.048812 -0.050538 5.266745 0.398151 0.549001 5 H -0.041254 -0.000156 0.002268 0.398151 0.461030 -0.040213 6 C -0.078352 0.000535 0.001953 0.549001 -0.040213 5.187660 7 H -0.001964 0.000080 0.002359 -0.055071 0.002328 0.399976 8 H 0.002630 -0.000064 0.000056 -0.051141 -0.002165 0.396372 9 C 0.000847 -0.000049 0.000081 0.000696 0.000059 -0.000064 10 H -0.000071 0.000001 0.000001 0.000006 0.000001 0.000004 11 H 0.000001 0.000000 0.000004 0.000027 0.000028 0.000000 12 C -0.090278 0.003920 -0.001259 0.001766 0.000185 0.000696 13 H -0.000404 -0.000024 0.001945 0.000185 0.000019 0.000059 14 C 0.248452 -0.045008 -0.041198 -0.090278 -0.000404 0.000847 15 H -0.041198 -0.001291 0.002908 -0.001259 0.001945 0.000081 16 H -0.045008 -0.001408 -0.001291 0.003920 -0.000024 -0.000049 7 8 9 10 11 12 1 C -0.001964 0.002630 0.000847 -0.000071 0.000001 -0.090278 2 H 0.000080 -0.000064 -0.000049 0.000001 0.000000 0.003920 3 H 0.002359 0.000056 0.000081 0.000001 0.000004 -0.001259 4 C -0.055071 -0.051141 0.000696 0.000006 0.000027 0.001766 5 H 0.002328 -0.002165 0.000059 0.000001 0.000028 0.000185 6 C 0.399976 0.396372 -0.000064 0.000004 0.000000 0.000696 7 H 0.472006 -0.021817 0.000000 0.000000 0.000000 0.000027 8 H -0.021817 0.467182 0.000004 0.000000 0.000000 0.000006 9 C 0.000000 0.000004 5.187660 0.396372 0.399976 0.549001 10 H 0.000000 0.000000 0.396372 0.467182 -0.021817 -0.051141 11 H 0.000000 0.000000 0.399976 -0.021817 0.472006 -0.055071 12 C 0.000027 0.000006 0.549001 -0.051141 -0.055071 5.266745 13 H 0.000028 0.000001 -0.040213 -0.002165 0.002328 0.398151 14 C 0.000001 -0.000071 -0.078352 0.002630 -0.001964 0.267088 15 H 0.000004 0.000001 0.001953 0.000056 0.002359 -0.050538 16 H 0.000000 0.000001 0.000535 -0.000064 0.000080 -0.048812 13 14 15 16 1 C -0.000404 0.248452 -0.041198 -0.045008 2 H -0.000024 -0.045008 -0.001291 -0.001408 3 H 0.001945 -0.041198 0.002908 -0.001291 4 C 0.000185 -0.090278 -0.001259 0.003920 5 H 0.000019 -0.000404 0.001945 -0.000024 6 C 0.000059 0.000847 0.000081 -0.000049 7 H 0.000028 0.000001 0.000004 0.000000 8 H 0.000001 -0.000071 0.000001 0.000001 9 C -0.040213 -0.078352 0.001953 0.000535 10 H -0.002165 0.002630 0.000056 -0.000064 11 H 0.002328 -0.001964 0.002359 0.000080 12 C 0.398151 0.267088 -0.050538 -0.048812 13 H 0.461030 -0.041254 0.002268 -0.000156 14 C -0.041254 5.458556 0.391215 0.387696 15 H 0.002268 0.391215 0.501023 -0.023230 16 H -0.000156 0.387696 -0.023230 0.503816 Mulliken charges: 1 1 C -0.457956 2 H 0.223995 3 H 0.213704 4 C -0.190485 5 H 0.218201 6 C -0.418507 7 H 0.202042 8 H 0.209005 9 C -0.418507 10 H 0.209005 11 H 0.202042 12 C -0.190485 13 H 0.218201 14 C -0.457956 15 H 0.213704 16 H 0.223995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020257 4 C 0.027717 6 C -0.007460 9 C -0.007460 12 C 0.027717 14 C -0.020257 Electronic spatial extent (au): = 735.8108 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= -36.4073 YY= -41.6974 ZZ= -38.3891 XY= -0.7699 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4240 YY= -2.8662 ZZ= 0.4422 XY= -0.7699 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= -0.8928 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1921 XYZ= -0.5180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7715 YYYY= -710.6251 ZZZZ= -250.3186 XXXY= -11.0185 XXXZ= 0.0000 YYYX= -18.4249 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3796 XXZZ= -59.5190 YYZZ= -136.8147 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6466 N-N= 2.187362344673D+02 E-N=-9.757233756886D+02 KE= 2.312791350199D+02 Symmetry A KE= 1.166986929274D+02 Symmetry B KE= 1.145804420925D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RHF|3-21G|C6H10|PN813|14-Oct-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,0.4210203714,-0.4897739731,-1.1571625204|H,0.7476995 96,-0.3405858022,-2.1830930633|H,0.2152999396,-1.5476037333,-1.0316366 023|C,1.5206632596,-0.0634909984,-0.2169784866|H,1.7743372364,0.982535 5677,-0.2490715723|C,2.1619757746,-0.8648441234,0.6061403805|H,1.93399 9876,-1.913036211,0.6699293727|H,2.9398928275,-0.5071410621,1.25332284 93|C,-1.7392514494,1.0187255656,1.3140411596|H,-2.1635976876,0.7897303 042,2.272917069|H,-1.5406597966,2.0562211209,1.1167773096|C,-1.4736219 272,0.0806153061,0.4306593961|H,-1.6823933134,-0.949065698,0.666717794 9|C,-0.8817012505,0.3220758744,-0.9354315159|H,-0.6778742548,1.3792163 809,-1.0695581691|H,-1.6015828152,0.0297531291,-1.6955814027||Version= EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=4.352e-009|RMSF=1.395e- 005|Dipole=-0.0320476,-0.0116661,-0.1455729|Quadrupole=-1.896795,1.635 2133,0.2615817,0.9157298,0.4165621,-0.3062955|PG=C02 [X(C6H10)]||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 14 11:43:08 2015.