Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4916. 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 22-Jan-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\chair and boat\f\minimizationstep44.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq 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 -0.73059 -1.08974 -0.26231 H -1.20645 -2.01789 0.04287 C -1.519 0.07662 0.27782 C -2.06647 1.02264 -0.4548 H -1.615 0.10913 1.3504 H -0.72585 -1.06624 -1.34693 H -1.98739 1.02773 -1.52683 H -2.61376 1.83419 -0.01445 C 2.06648 1.02262 0.4548 H 2.61377 1.83417 0.01445 C 1.519 0.07661 -0.27782 C 0.73058 -1.08975 0.26231 H 1.615 0.10912 -1.3504 H 1.9874 1.02771 1.52683 H 0.72585 -1.06624 1.34693 H 1.20643 -2.0179 -0.04287 Add virtual bond connecting atoms C12 and C1 Dist= 2.93D+00. 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) 1.5079 estimate D2E/DX2 ! ! R3 R(1,6) 1.0849 estimate D2E/DX2 ! ! R4 R(1,12) 1.5525 estimate D2E/DX2 ! ! R5 R(3,4) 1.3158 estimate D2E/DX2 ! ! R6 R(3,5) 1.0774 estimate D2E/DX2 ! ! R7 R(4,7) 1.075 estimate D2E/DX2 ! ! R8 R(4,8) 1.0733 estimate D2E/DX2 ! ! R9 R(9,10) 1.0733 estimate D2E/DX2 ! ! R10 R(9,11) 1.3158 estimate D2E/DX2 ! ! R11 R(9,14) 1.075 estimate D2E/DX2 ! ! R12 R(11,12) 1.5079 estimate D2E/DX2 ! ! R13 R(11,13) 1.0774 estimate D2E/DX2 ! ! R14 R(12,15) 1.0849 estimate D2E/DX2 ! ! R15 R(12,16) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3343 estimate D2E/DX2 ! ! A2 A(2,1,6) 107.5275 estimate D2E/DX2 ! ! A3 A(2,1,12) 108.4945 estimate D2E/DX2 ! ! A4 A(3,1,6) 110.0987 estimate D2E/DX2 ! ! A5 A(3,1,12) 111.781 estimate D2E/DX2 ! ! A6 A(6,1,12) 109.4957 estimate D2E/DX2 ! ! A7 A(1,3,4) 125.0449 estimate D2E/DX2 ! ! A8 A(1,3,5) 115.2484 estimate D2E/DX2 ! ! A9 A(4,3,5) 119.7052 estimate D2E/DX2 ! ! A10 A(3,4,7) 121.8742 estimate D2E/DX2 ! ! A11 A(3,4,8) 121.8254 estimate D2E/DX2 ! ! A12 A(7,4,8) 116.3 estimate D2E/DX2 ! ! A13 A(10,9,11) 121.8254 estimate D2E/DX2 ! ! A14 A(10,9,14) 116.3 estimate D2E/DX2 ! ! A15 A(11,9,14) 121.8742 estimate D2E/DX2 ! ! A16 A(9,11,12) 125.0449 estimate D2E/DX2 ! ! A17 A(9,11,13) 119.7052 estimate D2E/DX2 ! ! A18 A(12,11,13) 115.2484 estimate D2E/DX2 ! ! A19 A(1,12,11) 111.781 estimate D2E/DX2 ! ! A20 A(1,12,15) 109.4957 estimate D2E/DX2 ! ! A21 A(1,12,16) 108.4945 estimate D2E/DX2 ! ! A22 A(11,12,15) 110.0987 estimate D2E/DX2 ! ! A23 A(11,12,16) 109.3343 estimate D2E/DX2 ! ! A24 A(15,12,16) 107.5275 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -121.0176 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 59.4321 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -3.0968 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 177.3529 estimate D2E/DX2 ! ! D5 D(12,1,3,4) 118.8355 estimate D2E/DX2 ! ! D6 D(12,1,3,5) -60.7148 estimate D2E/DX2 ! ! D7 D(2,1,12,11) 172.1721 estimate D2E/DX2 ! ! D8 D(2,1,12,15) -65.5497 estimate D2E/DX2 ! ! D9 D(2,1,12,16) 51.5345 estimate D2E/DX2 ! ! D10 D(3,1,12,11) -67.1904 estimate D2E/DX2 ! ! D11 D(3,1,12,15) 55.0879 estimate D2E/DX2 ! ! D12 D(3,1,12,16) 172.1721 estimate D2E/DX2 ! ! D13 D(6,1,12,11) 55.0879 estimate D2E/DX2 ! ! D14 D(6,1,12,15) 177.3662 estimate D2E/DX2 ! ! D15 D(6,1,12,16) -65.5497 estimate D2E/DX2 ! ! D16 D(1,3,4,7) 0.1012 estimate D2E/DX2 ! ! D17 D(1,3,4,8) -179.6639 estimate D2E/DX2 ! ! D18 D(5,3,4,7) 179.633 estimate D2E/DX2 ! ! D19 D(5,3,4,8) -0.1322 estimate D2E/DX2 ! ! D20 D(10,9,11,12) -179.6639 estimate D2E/DX2 ! ! D21 D(10,9,11,13) -0.1322 estimate D2E/DX2 ! ! D22 D(14,9,11,12) 0.1012 estimate D2E/DX2 ! ! D23 D(14,9,11,13) 179.633 estimate D2E/DX2 ! ! D24 D(9,11,12,1) 118.8355 estimate D2E/DX2 ! ! D25 D(9,11,12,15) -3.0968 estimate D2E/DX2 ! ! D26 D(9,11,12,16) -121.0176 estimate D2E/DX2 ! ! D27 D(13,11,12,1) -60.7148 estimate D2E/DX2 ! ! D28 D(13,11,12,15) 177.3529 estimate D2E/DX2 ! ! D29 D(13,11,12,16) 59.4321 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 -0.730587 -1.089740 -0.262312 2 1 0 -1.206446 -2.017892 0.042872 3 6 0 -1.519004 0.076619 0.277820 4 6 0 -2.066471 1.022638 -0.454798 5 1 0 -1.614995 0.109132 1.350403 6 1 0 -0.725855 -1.066236 -1.346934 7 1 0 -1.987392 1.027728 -1.526832 8 1 0 -2.613759 1.834191 -0.014454 9 6 0 2.066479 1.022621 0.454798 10 1 0 2.613774 1.834170 0.014454 11 6 0 1.519004 0.076607 -0.277820 12 6 0 0.730578 -1.089746 0.262312 13 1 0 1.614996 0.109119 -1.350403 14 1 0 1.987401 1.027712 1.526831 15 1 0 0.725846 -1.066242 1.346934 16 1 0 1.206430 -2.017901 -0.042871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086759 0.000000 3 C 1.507892 2.130697 0.000000 4 C 2.506746 3.198771 1.315827 0.000000 5 H 2.195523 2.529976 1.077360 2.072938 0.000000 6 H 1.084887 1.751621 2.138932 2.637528 3.073709 7 H 2.768075 3.514206 2.093027 1.074958 3.043185 8 H 3.486709 4.101507 2.091165 1.073334 2.415821 9 C 3.577694 4.486250 3.712402 4.231860 3.897412 10 H 4.450909 5.425243 4.498688 4.773203 4.758466 11 C 2.534022 3.452223 3.088402 3.712402 3.531872 12 C 1.552492 2.159090 2.534022 3.577694 2.850081 13 H 2.850081 3.798147 3.531872 3.897412 4.210368 14 H 3.882279 4.656017 3.841807 4.512289 3.721851 15 H 2.170581 2.517929 2.736510 3.925135 2.619361 16 H 2.159090 2.414398 3.452223 4.486250 3.798147 6 7 8 9 10 6 H 0.000000 7 H 2.451229 0.000000 8 H 3.708391 1.824830 0.000000 9 C 3.925135 4.512289 4.773203 0.000000 10 H 4.628050 4.919008 5.227613 1.073334 0.000000 11 C 2.736510 3.841807 4.498688 1.315827 2.091165 12 C 2.170581 3.882279 4.450909 2.506746 3.486709 13 H 2.619361 3.721851 4.758466 2.072938 2.415821 14 H 4.472684 5.012368 4.919008 1.074958 1.824830 15 H 3.060124 4.472684 4.628050 2.637528 3.708391 16 H 2.517929 4.656017 5.425243 3.198771 4.101507 11 12 13 14 15 11 C 0.000000 12 C 1.507892 0.000000 13 H 1.077360 2.195523 0.000000 14 H 2.093027 2.768075 3.043185 0.000000 15 H 2.138932 1.084887 3.073709 2.451229 0.000000 16 H 2.130697 1.086759 2.529976 3.514206 1.751621 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 -0.155438 0.760524 1.087303 2 1 0 0.214490 1.187992 2.015457 3 6 0 0.491614 1.463856 -0.079053 4 6 0 -0.155438 2.110213 -1.025069 5 1 0 1.566922 1.405899 -0.111565 6 1 0 -1.229648 0.910524 1.063799 7 1 0 -1.227791 2.184831 -1.030159 8 1 0 0.358457 2.589110 -1.836620 9 6 0 0.155438 -2.110213 -1.025069 10 1 0 -0.358457 -2.589110 -1.836620 11 6 0 -0.491614 -1.463856 -0.079053 12 6 0 0.155438 -0.760524 1.087303 13 1 0 -1.566922 -1.405899 -0.111565 14 1 0 1.227791 -2.184831 -1.030159 15 1 0 1.229648 -0.910524 1.063799 16 1 0 -0.214490 -1.187992 2.015457 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5326981 2.2748122 1.8233819 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 219.2354309579 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= 6.35D-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) = -231.691578842 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 -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459646 0.387635 0.268844 -0.078620 -0.041344 0.391173 2 H 0.387635 0.504488 -0.048455 0.000915 -0.000441 -0.023300 3 C 0.268844 -0.048455 5.267896 0.548312 0.398272 -0.049950 4 C -0.078620 0.000915 0.548312 5.185862 -0.040426 0.001887 5 H -0.041344 -0.000441 0.398272 -0.040426 0.462423 0.002264 6 H 0.391173 -0.023300 -0.049950 0.001887 0.002264 0.500306 7 H -0.002003 0.000067 -0.054759 0.399826 0.002328 0.002350 8 H 0.002621 -0.000063 -0.051179 0.396277 -0.002170 0.000054 9 C 0.000742 -0.000048 0.000818 -0.000011 0.000025 0.000118 10 H -0.000071 0.000001 0.000007 0.000009 0.000000 0.000000 11 C -0.091708 0.003914 0.001075 0.000818 0.000144 -0.001501 12 C 0.246645 -0.044728 -0.091708 0.000742 -0.000211 -0.041275 13 H -0.000211 -0.000032 0.000144 0.000025 0.000013 0.001932 14 H -0.000006 0.000000 0.000060 0.000002 0.000032 0.000006 15 H -0.041275 -0.000989 -0.001501 0.000118 0.001932 0.002894 16 H -0.044728 -0.001539 0.003914 -0.000048 -0.000032 -0.000989 7 8 9 10 11 12 1 C -0.002003 0.002621 0.000742 -0.000071 -0.091708 0.246645 2 H 0.000067 -0.000063 -0.000048 0.000001 0.003914 -0.044728 3 C -0.054759 -0.051179 0.000818 0.000007 0.001075 -0.091708 4 C 0.399826 0.396277 -0.000011 0.000009 0.000818 0.000742 5 H 0.002328 -0.002170 0.000025 0.000000 0.000144 -0.000211 6 H 0.002350 0.000054 0.000118 0.000000 -0.001501 -0.041275 7 H 0.471516 -0.021811 0.000002 0.000000 0.000060 -0.000006 8 H -0.021811 0.467699 0.000009 0.000000 0.000007 -0.000071 9 C 0.000002 0.000009 5.185862 0.396277 0.548312 -0.078620 10 H 0.000000 0.000000 0.396277 0.467699 -0.051179 0.002621 11 C 0.000060 0.000007 0.548312 -0.051179 5.267896 0.268844 12 C -0.000006 -0.000071 -0.078620 0.002621 0.268844 5.459646 13 H 0.000032 0.000000 -0.040426 -0.002170 0.398272 -0.041344 14 H 0.000000 0.000000 0.399826 -0.021811 -0.054759 -0.002003 15 H 0.000006 0.000000 0.001887 0.000054 -0.049950 0.391173 16 H 0.000000 0.000001 0.000915 -0.000063 -0.048455 0.387635 13 14 15 16 1 C -0.000211 -0.000006 -0.041275 -0.044728 2 H -0.000032 0.000000 -0.000989 -0.001539 3 C 0.000144 0.000060 -0.001501 0.003914 4 C 0.000025 0.000002 0.000118 -0.000048 5 H 0.000013 0.000032 0.001932 -0.000032 6 H 0.001932 0.000006 0.002894 -0.000989 7 H 0.000032 0.000000 0.000006 0.000000 8 H 0.000000 0.000000 0.000000 0.000001 9 C -0.040426 0.399826 0.001887 0.000915 10 H -0.002170 -0.021811 0.000054 -0.000063 11 C 0.398272 -0.054759 -0.049950 -0.048455 12 C -0.041344 -0.002003 0.391173 0.387635 13 H 0.462423 0.002328 0.002264 -0.000441 14 H 0.002328 0.471516 0.002350 0.000067 15 H 0.002264 0.002350 0.500306 -0.023300 16 H -0.000441 0.000067 -0.023300 0.504488 Mulliken charges: 1 1 C -0.457340 2 H 0.222575 3 C -0.191790 4 C -0.415688 5 H 0.217192 6 H 0.214034 7 H 0.202393 8 H 0.208625 9 C -0.415688 10 H 0.208625 11 C -0.191790 12 C -0.457340 13 H 0.217192 14 H 0.202393 15 H 0.214034 16 H 0.222575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 3 C 0.025402 4 C -0.004671 9 C -0.004671 11 C 0.025402 12 C -0.020731 Electronic spatial extent (au): = 723.7013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2692 YY= -41.9995 ZZ= -38.1960 XY= -0.2298 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5523 YY= -3.1779 ZZ= 0.6256 XY= -0.2298 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8840 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9472 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7106 XYZ= -0.0224 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.8628 YYYY= -688.2733 ZZZZ= -258.8004 XXXY= -7.9279 XXXZ= 0.0000 YYYX= -10.0317 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.6912 XXZZ= -61.1626 YYZZ= -133.5864 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.3564 N-N= 2.192354309579D+02 E-N=-9.767321465696D+02 KE= 2.312753267279D+02 Symmetry A KE= 1.166859186557D+02 Symmetry B KE= 1.145894080722D+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 -0.000016918 -0.000000194 0.000031404 2 1 0.000015126 0.000029925 0.000000419 3 6 -0.000154676 0.000370331 -0.000099162 4 6 -0.000027585 -0.000378158 -0.000027432 5 1 0.000028270 0.000063962 -0.000328699 6 1 -0.000009130 -0.000001690 0.000039893 7 1 -0.000039616 -0.000076260 0.000340134 8 1 -0.000012386 -0.000007915 -0.000029087 9 6 0.000027582 -0.000378158 0.000027432 10 1 0.000012386 -0.000007915 0.000029087 11 6 0.000154679 0.000370330 0.000099162 12 6 0.000016918 -0.000000195 -0.000031404 13 1 -0.000028269 0.000063962 0.000328699 14 1 0.000039615 -0.000076260 -0.000340134 15 1 0.000009130 -0.000001690 -0.000039893 16 1 -0.000015125 0.000029925 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378158 RMS 0.000152283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772428 RMS 0.000213818 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 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.23012620D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02650642 RMS(Int)= 0.00022593 Iteration 2 RMS(Cart)= 0.00033087 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 2.09D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R2 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R3 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R4 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R5 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R6 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R7 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R8 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R9 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R10 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R11 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R12 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R13 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R14 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R15 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 A1 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A2 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A3 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A4 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A5 1.95095 0.00077 0.00000 0.00386 0.00385 1.95480 A6 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A7 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A8 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A9 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A10 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A11 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A12 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A13 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A14 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A15 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A16 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A17 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A18 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A19 1.95095 0.00077 0.00000 0.00386 0.00385 1.95480 A20 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A21 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A22 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A23 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 -2.11216 0.00022 0.00000 0.02267 0.02267 -2.08949 D2 1.03729 0.00011 0.00000 0.01636 0.01636 1.05365 D3 -0.05405 0.00006 0.00000 0.02081 0.02081 -0.03324 D4 3.09539 -0.00005 0.00000 0.01451 0.01451 3.10990 D5 2.07407 0.00027 0.00000 0.02387 0.02387 2.09794 D6 -1.05967 0.00016 0.00000 0.01757 0.01757 -1.04211 D7 3.00497 -0.00003 0.00000 0.01554 0.01554 3.02050 D8 -1.14406 0.00006 0.00000 0.01774 0.01774 -1.12631 D9 0.89945 -0.00006 0.00000 0.01598 0.01598 0.91542 D10 -1.17269 0.00001 0.00000 0.01510 0.01509 -1.15760 D11 0.96146 0.00009 0.00000 0.01730 0.01730 0.97877 D12 3.00497 -0.00003 0.00000 0.01554 0.01554 3.02050 D13 0.96146 0.00009 0.00000 0.01730 0.01730 0.97877 D14 3.09562 0.00018 0.00000 0.01951 0.01951 3.11514 D15 -1.14406 0.00006 0.00000 0.01774 0.01774 -1.12631 D16 0.00177 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D17 -3.13573 -0.00007 0.00000 -0.00372 -0.00372 -3.13945 D18 3.13519 0.00010 0.00000 0.00469 0.00469 3.13987 D19 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D20 -3.13573 -0.00007 0.00000 -0.00372 -0.00372 -3.13945 D21 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D22 0.00177 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D23 3.13519 0.00010 0.00000 0.00469 0.00469 3.13987 D24 2.07407 0.00027 0.00000 0.02387 0.02387 2.09794 D25 -0.05405 0.00006 0.00000 0.02081 0.02081 -0.03324 D26 -2.11216 0.00022 0.00000 0.02267 0.02267 -2.08949 D27 -1.05967 0.00016 0.00000 0.01757 0.01757 -1.04211 D28 3.09539 -0.00005 0.00000 0.01451 0.01451 3.10990 D29 1.03729 0.00011 0.00000 0.01636 0.01636 1.05365 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082533 0.001800 NO RMS Displacement 0.026444 0.001200 NO Predicted change in Energy=-2.634734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731797 -1.083597 -0.259576 2 1 0 -1.206740 -2.008833 0.055556 3 6 0 -1.519899 0.086806 0.272366 4 6 0 -2.090393 1.012162 -0.468338 5 1 0 -1.599990 0.137818 1.345054 6 1 0 -0.731957 -1.070073 -1.344319 7 1 0 -2.031067 0.995902 -1.541040 8 1 0 -2.639124 1.826254 -0.034566 9 6 0 2.090401 1.012146 0.468338 10 1 0 2.639138 1.826233 0.034566 11 6 0 1.519900 0.086794 -0.272366 12 6 0 0.731788 -1.083603 0.259576 13 1 0 1.599991 0.137805 -1.345054 14 1 0 2.031075 0.995886 1.541039 15 1 0 0.731948 -1.070079 1.344319 16 1 0 1.206724 -2.008843 -0.055555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086710 0.000000 3 C 1.507949 2.129972 0.000000 4 C 2.506306 3.190881 1.315443 0.000000 5 H 2.195553 2.534869 1.076882 2.072044 0.000000 6 H 1.084827 1.751096 2.138432 2.635981 3.073306 7 H 2.766689 3.501009 2.091934 1.074463 3.041656 8 H 3.486511 4.094843 2.091064 1.073317 2.415361 9 C 3.589819 4.490861 3.732147 4.284437 3.892565 10 H 4.462828 5.431293 4.514393 4.825359 4.747456 11 C 2.537739 3.454526 3.088221 3.732147 3.514593 12 C 1.552933 2.157676 2.537739 3.589819 2.847336 13 H 2.847336 3.800987 3.514593 3.892565 4.180498 14 H 3.898709 4.660305 3.878837 4.585233 3.736218 15 H 2.171454 2.510116 2.749233 3.948045 2.626205 16 H 2.157676 2.416020 3.454526 4.490861 3.800987 6 7 8 9 10 6 H 0.000000 7 H 2.448395 0.000000 8 H 3.706946 1.824467 0.000000 9 C 3.948045 4.585233 4.825359 0.000000 10 H 4.653407 4.998280 5.278715 1.073317 0.000000 11 C 2.749233 3.878837 4.514393 1.315443 2.091064 12 C 2.171454 3.898709 4.462828 2.506306 3.486511 13 H 2.626205 3.736218 4.747456 2.072044 2.415361 14 H 4.497535 5.099040 4.998280 1.074463 1.824467 15 H 3.061338 4.497535 4.653407 2.635981 3.706946 16 H 2.510116 4.660305 5.431293 3.190881 4.094843 11 12 13 14 15 11 C 0.000000 12 C 1.507949 0.000000 13 H 1.076882 2.195553 0.000000 14 H 2.091934 2.766689 3.041656 0.000000 15 H 2.138432 1.084827 3.073306 2.448395 0.000000 16 H 2.129972 1.086710 2.534869 3.501009 1.751096 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 -0.145422 0.762727 1.082433 2 1 0 0.238186 1.184295 2.007671 3 6 0 0.500044 1.460901 -0.087967 4 6 0 -0.145422 2.137277 -1.013321 5 1 0 1.572452 1.377147 -0.138979 6 1 0 -1.217557 0.927632 1.068909 7 1 0 -1.214690 2.241558 -0.997061 8 1 0 0.366658 2.613765 -1.827410 9 6 0 0.145422 -2.137277 -1.013321 10 1 0 -0.366658 -2.613765 -1.827410 11 6 0 -0.500044 -1.460901 -0.087967 12 6 0 0.145422 -0.762727 1.082433 13 1 0 -1.572452 -1.377147 -0.138979 14 1 0 1.214690 -2.241558 -0.997061 15 1 0 1.217557 -0.927632 1.068909 16 1 0 -0.238186 -1.184295 2.007671 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5983250 2.2416998 1.8083383 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 219.0089860955 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= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\chair and boat\f\minimizationstep44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003806 Ang= 0.44 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) = -231.691618493 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.000301654 0.000002153 0.000120554 2 1 -0.000057808 -0.000066708 -0.000017015 3 6 0.000057857 -0.000115090 0.000127475 4 6 -0.000224725 -0.000047167 -0.000103751 5 1 0.000208866 0.000138971 0.000027458 6 1 0.000114834 0.000047517 -0.000024281 7 1 0.000064678 0.000068262 -0.000060683 8 1 -0.000017724 -0.000027940 -0.000005478 9 6 0.000224725 -0.000047169 0.000103751 10 1 0.000017724 -0.000027940 0.000005478 11 6 -0.000057858 -0.000115089 -0.000127475 12 6 -0.000301653 0.000002155 -0.000120554 13 1 -0.000208865 0.000138973 -0.000027458 14 1 -0.000064677 0.000068262 0.000060683 15 1 -0.000114834 0.000047518 0.000024281 16 1 0.000057808 -0.000066708 0.000017015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301654 RMS 0.000112421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443364 RMS 0.000085282 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= -3.97D-05 DEPred=-2.63D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5685D-01 Trust test= 1.50D+00 RLast= 8.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29578 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38609 Eigenvalues --- 0.62983 0.65777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.81933931D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04748 -1.04748 Iteration 1 RMS(Cart)= 0.05562062 RMS(Int)= 0.00120809 Iteration 2 RMS(Cart)= 0.00165729 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 3.97D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R2 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R3 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R4 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R5 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R6 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R7 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R8 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R9 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R10 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R11 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R12 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R13 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R14 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R15 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 A1 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A2 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A3 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88856 A4 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A5 1.95480 0.00003 0.00404 -0.00044 0.00359 1.95840 A6 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A7 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A8 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A9 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A10 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A11 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A12 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A13 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A14 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A15 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A16 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A17 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A18 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A19 1.95480 0.00003 0.00404 -0.00044 0.00359 1.95840 A20 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A21 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88856 A22 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A23 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A24 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 D1 -2.08949 0.00008 0.02374 0.02647 0.05022 -2.03927 D2 1.05365 0.00009 0.01714 0.02974 0.04688 1.10053 D3 -0.03324 0.00011 0.02180 0.02773 0.04953 0.01630 D4 3.10990 0.00013 0.01520 0.03100 0.04620 -3.12709 D5 2.09794 0.00009 0.02500 0.02613 0.05114 2.14908 D6 -1.04211 0.00011 0.01840 0.02940 0.04780 -0.99431 D7 3.02050 0.00003 0.01627 0.02412 0.04039 3.06089 D8 -1.12631 0.00001 0.01859 0.02277 0.04136 -1.08496 D9 0.91542 0.00000 0.01674 0.02299 0.03973 0.95515 D10 -1.15760 0.00006 0.01581 0.02525 0.04105 -1.11655 D11 0.97877 0.00004 0.01812 0.02390 0.04202 1.02079 D12 3.02050 0.00003 0.01627 0.02412 0.04039 3.06089 D13 0.97877 0.00004 0.01812 0.02390 0.04202 1.02079 D14 3.11514 0.00002 0.02044 0.02254 0.04299 -3.12506 D15 -1.12631 0.00001 0.01859 0.02277 0.04136 -1.08496 D16 -0.00011 -0.00007 -0.00197 -0.00345 -0.00542 -0.00553 D17 -3.13945 -0.00002 -0.00390 0.00011 -0.00379 3.13994 D18 3.13987 -0.00009 0.00491 -0.00685 -0.00194 3.13793 D19 0.00053 -0.00004 0.00298 -0.00329 -0.00032 0.00021 D20 -3.13945 -0.00002 -0.00390 0.00011 -0.00379 3.13994 D21 0.00053 -0.00004 0.00298 -0.00329 -0.00032 0.00021 D22 -0.00011 -0.00007 -0.00197 -0.00345 -0.00542 -0.00553 D23 3.13987 -0.00009 0.00491 -0.00685 -0.00194 3.13793 D24 2.09794 0.00009 0.02500 0.02613 0.05114 2.14908 D25 -0.03324 0.00011 0.02180 0.02773 0.04953 0.01630 D26 -2.08949 0.00008 0.02374 0.02647 0.05022 -2.03927 D27 -1.04211 0.00011 0.01840 0.02940 0.04780 -0.99431 D28 3.10990 0.00013 0.01520 0.03100 0.04620 -3.12709 D29 1.05365 0.00009 0.01714 0.02974 0.04688 1.10053 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158877 0.001800 NO RMS Displacement 0.055347 0.001200 NO Predicted change in Energy=-3.709280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733234 -1.075286 -0.253409 2 1 0 -1.209225 -1.992250 0.084191 3 6 0 -1.513447 0.108774 0.259363 4 6 0 -2.130421 0.989981 -0.497658 5 1 0 -1.548388 0.208383 1.330692 6 1 0 -0.742122 -1.083735 -1.338191 7 1 0 -2.115141 0.925473 -1.569826 8 1 0 -2.673960 1.815100 -0.078574 9 6 0 2.130429 0.989964 0.497658 10 1 0 2.673974 1.815078 0.078573 11 6 0 1.513448 0.108762 -0.259363 12 6 0 0.733226 -1.075292 0.253409 13 1 0 1.548390 0.208370 -1.330692 14 1 0 2.115149 0.925456 1.569825 15 1 0 0.742113 -1.083740 1.338191 16 1 0 1.209209 -1.992260 -0.084190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086905 0.000000 3 C 1.507867 2.130150 0.000000 4 C 2.505417 3.175036 1.315394 0.000000 5 H 2.195827 2.551780 1.076518 2.071840 0.000000 6 H 1.084851 1.751215 2.137568 2.633280 3.072876 7 H 2.765077 3.474127 2.091641 1.074215 3.041123 8 H 3.485873 4.082628 2.091061 1.073260 2.415467 9 C 3.609699 4.496425 3.756476 4.375556 3.852078 10 H 4.480345 5.438291 4.525335 4.908670 4.688029 11 C 2.539604 3.456187 3.071021 3.756476 3.451527 12 C 1.551570 2.154660 2.539604 3.609699 2.830922 13 H 2.830922 3.801192 3.451527 3.852078 4.083258 14 H 3.929432 4.666002 3.943475 4.722660 3.740706 15 H 2.170233 2.491109 2.770111 3.990252 2.629835 16 H 2.154660 2.424288 3.456187 4.496425 3.801192 6 7 8 9 10 6 H 0.000000 7 H 2.444535 0.000000 8 H 3.704305 1.824156 0.000000 9 C 3.990252 4.722660 4.908670 0.000000 10 H 4.698941 5.142397 5.350242 1.073260 0.000000 11 C 2.770111 3.943475 4.525335 1.315394 2.091061 12 C 2.170233 3.929432 4.480345 2.505417 3.485873 13 H 2.629835 3.740706 4.688029 2.071840 2.415467 14 H 4.545041 5.268089 5.142397 1.074215 1.824156 15 H 3.060388 4.545041 4.698941 2.633280 3.704305 16 H 2.491109 4.666002 5.438291 3.175036 4.082628 11 12 13 14 15 11 C 0.000000 12 C 1.507867 0.000000 13 H 1.076518 2.195827 0.000000 14 H 2.091641 2.765077 3.041123 0.000000 15 H 2.137568 1.084851 3.072876 2.444535 0.000000 16 H 2.130150 1.086905 2.551780 3.474127 1.751215 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 -0.123360 0.765914 1.075882 2 1 0 0.291163 1.176655 1.992848 3 6 0 0.516107 1.446176 -0.108174 4 6 0 -0.123360 2.184297 -0.989379 5 1 0 1.577450 1.296110 -0.207783 6 1 0 -1.190406 0.961471 1.084331 7 1 0 -1.182142 2.353876 -0.924871 8 1 0 0.383063 2.647553 -1.814496 9 6 0 0.123360 -2.184297 -0.989379 10 1 0 -0.383063 -2.647553 -1.814496 11 6 0 -0.516107 -1.446176 -0.108174 12 6 0 0.123360 -0.765914 1.075882 13 1 0 -1.577450 -1.296110 -0.207783 14 1 0 1.182142 -2.353876 -0.924871 15 1 0 1.190406 -0.961471 1.084331 16 1 0 -0.291163 -1.176655 1.992848 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224505 2.1935171 1.7868433 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 218.7655236287 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: "\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\chair and boat\f\minimizationstep44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 0.008243 Ang= 0.94 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) = -231.691658999 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 0.000289136 -0.000158222 -0.000044218 2 1 -0.000168674 -0.000021262 -0.000145368 3 6 0.000169502 -0.000181290 0.000191102 4 6 -0.000082376 0.000240525 -0.000003168 5 1 0.000112513 0.000087453 0.000238637 6 1 0.000027169 0.000038811 -0.000059848 7 1 -0.000015630 0.000020982 -0.000289439 8 1 -0.000050443 -0.000026999 0.000027487 9 6 0.000082377 0.000240525 0.000003168 10 1 0.000050443 -0.000026999 -0.000027487 11 6 -0.000169503 -0.000181289 -0.000191102 12 6 -0.000289137 -0.000158220 0.000044218 13 1 -0.000112512 0.000087454 -0.000238637 14 1 0.000015630 0.000020982 0.000289439 15 1 -0.000027169 0.000038811 0.000059848 16 1 0.000168674 -0.000021263 0.000145368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289439 RMS 0.000143608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546601 RMS 0.000156945 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= -4.05D-05 DEPred=-3.71D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2851D-01 Trust test= 1.09D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04284 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24962 0.29948 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40102 Eigenvalues --- 0.62983 0.67091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00145160D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14497 -0.37623 0.23126 Iteration 1 RMS(Cart)= 0.00839640 RMS(Int)= 0.00001874 Iteration 2 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 2.34D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R2 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R3 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R4 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R5 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R6 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R7 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R8 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R9 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R10 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R11 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R12 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R13 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R14 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R15 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 A1 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A2 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A3 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A4 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A5 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A6 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A7 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A8 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A9 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A10 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A11 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A12 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A13 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A14 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A15 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A16 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A17 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A18 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A19 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A20 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A21 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A22 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A23 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 D1 -2.03927 0.00004 0.00204 0.01075 0.01279 -2.02648 D2 1.10053 0.00008 0.00301 0.00975 0.01277 1.11330 D3 0.01630 0.00005 0.00237 0.00987 0.01224 0.02854 D4 -3.12709 0.00009 0.00334 0.00888 0.01222 -3.11487 D5 2.14908 -0.00004 0.00189 0.00983 0.01172 2.16080 D6 -0.99431 -0.00001 0.00287 0.00883 0.01170 -0.98261 D7 3.06089 0.00003 0.00226 -0.00782 -0.00555 3.05534 D8 -1.08496 -0.00003 0.00189 -0.00819 -0.00630 -1.09126 D9 0.95515 0.00007 0.00206 -0.00768 -0.00561 0.94954 D10 -1.11655 -0.00001 0.00246 -0.00796 -0.00550 -1.12205 D11 1.02079 -0.00007 0.00209 -0.00833 -0.00624 1.01454 D12 3.06089 0.00003 0.00226 -0.00782 -0.00555 3.05534 D13 1.02079 -0.00007 0.00209 -0.00833 -0.00624 1.01454 D14 -3.12506 -0.00013 0.00172 -0.00871 -0.00699 -3.13206 D15 -1.08496 -0.00003 0.00189 -0.00819 -0.00630 -1.09126 D16 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D17 3.13994 -0.00003 0.00031 -0.00219 -0.00187 3.13807 D18 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D19 0.00021 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D20 3.13994 -0.00003 0.00031 -0.00219 -0.00187 3.13807 D21 0.00021 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D22 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D23 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D24 2.14908 -0.00004 0.00189 0.00983 0.01172 2.16080 D25 0.01630 0.00005 0.00237 0.00987 0.01224 0.02854 D26 -2.03927 0.00004 0.00204 0.01075 0.01279 -2.02648 D27 -0.99431 -0.00001 0.00287 0.00883 0.01170 -0.98261 D28 -3.12709 0.00009 0.00334 0.00888 0.01222 -3.11487 D29 1.10053 0.00008 0.00301 0.00975 0.01277 1.11330 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027248 0.001800 NO RMS Displacement 0.008402 0.001200 NO Predicted change in Energy=-4.930136D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732015 -1.073005 -0.256420 2 1 0 -1.210133 -1.990837 0.075956 3 6 0 -1.513698 0.109910 0.257358 4 6 0 -2.138385 0.986625 -0.498920 5 1 0 -1.542847 0.212749 1.328777 6 1 0 -0.736804 -1.077880 -1.341325 7 1 0 -2.129560 0.918859 -1.571241 8 1 0 -2.683892 1.810020 -0.078952 9 6 0 2.138393 0.986608 0.498920 10 1 0 2.683907 1.809998 0.078952 11 6 0 1.513699 0.109898 -0.257358 12 6 0 0.732006 -1.073011 0.256420 13 1 0 1.542848 0.212736 -1.328777 14 1 0 2.129568 0.918842 1.571241 15 1 0 0.736795 -1.077886 1.341326 16 1 0 1.210117 -1.990847 -0.075956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086962 0.000000 3 C 1.508073 2.130305 0.000000 4 C 2.505745 3.171343 1.315607 0.000000 5 H 2.196237 2.556570 1.076737 2.072203 0.000000 6 H 1.084927 1.751062 2.137802 2.633678 3.073251 7 H 2.765756 3.467699 2.092238 1.074497 3.041863 8 H 3.486137 4.079520 2.091132 1.073280 2.415567 9 C 3.612726 4.500745 3.763605 4.391642 3.852149 10 H 4.482489 5.441499 4.532330 4.926092 4.688146 11 C 2.538206 3.455929 3.070841 3.763605 3.445123 12 C 1.551246 2.155662 2.538206 3.612726 2.824550 13 H 2.824550 3.795776 3.445123 3.852149 4.072359 14 H 3.936554 4.675009 3.956520 4.744005 3.747531 15 H 2.170304 2.495029 2.765965 3.989407 2.619668 16 H 2.155662 2.425013 3.455929 4.500745 3.795776 6 7 8 9 10 6 H 0.000000 7 H 2.445322 0.000000 8 H 3.704687 1.824384 0.000000 9 C 3.989407 4.744005 4.926092 0.000000 10 H 4.696625 5.165921 5.370121 1.073280 0.000000 11 C 2.765965 3.956520 4.532330 1.315607 2.091132 12 C 2.170304 3.936554 4.482489 2.505745 3.486137 13 H 2.619668 3.747531 4.688146 2.072203 2.415567 14 H 4.548189 5.292955 5.165921 1.074497 1.824384 15 H 3.060737 4.548189 4.696625 2.633678 3.704687 16 H 2.495029 4.675009 5.441499 3.171343 4.079520 11 12 13 14 15 11 C 0.000000 12 C 1.508073 0.000000 13 H 1.076737 2.196237 0.000000 14 H 2.092238 2.765756 3.041863 0.000000 15 H 2.137802 1.084927 3.073251 2.445322 0.000000 16 H 2.130305 1.086962 2.556570 3.467699 1.751062 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 -0.128307 0.764937 1.073614 2 1 0 0.280477 1.179621 1.991449 3 6 0 0.510825 1.447955 -0.109297 4 6 0 -0.128307 2.192069 -0.986010 5 1 0 1.571615 1.294624 -0.212136 6 1 0 -1.196622 0.954004 1.078489 7 1 0 -1.186534 2.365582 -0.918244 8 1 0 0.378247 2.658285 -1.809403 9 6 0 0.128307 -2.192069 -0.986010 10 1 0 -0.378247 -2.658285 -1.809403 11 6 0 -0.510825 -1.447955 -0.109297 12 6 0 0.128307 -0.764937 1.073614 13 1 0 -1.571615 -1.294624 -0.212136 14 1 0 1.186534 -2.365582 -0.918244 15 1 0 1.196622 -0.954004 1.078489 16 1 0 -0.280477 -1.179621 1.991449 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477782 2.1837425 1.7825007 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 218.7038508122 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: "\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\chair and boat\f\minimizationstep44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001316 Ang= -0.15 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) = -231.691665670 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 0.000180670 -0.000140292 0.000090323 2 1 -0.000072849 0.000001338 -0.000049148 3 6 0.000033973 0.000024244 0.000008645 4 6 -0.000119016 0.000005873 0.000014601 5 1 0.000071110 0.000028537 0.000064619 6 1 0.000035572 0.000024386 -0.000001863 7 1 0.000047951 0.000042448 -0.000073483 8 1 0.000019730 0.000013463 0.000007861 9 6 0.000119016 0.000005872 -0.000014601 10 1 -0.000019730 0.000013464 -0.000007861 11 6 -0.000033973 0.000024244 -0.000008645 12 6 -0.000180671 -0.000140290 -0.000090323 13 1 -0.000071110 0.000028538 -0.000064619 14 1 -0.000047951 0.000042448 0.000073483 15 1 -0.000035572 0.000024387 0.000001863 16 1 0.000072849 0.000001338 0.000049148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180671 RMS 0.000066608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266688 RMS 0.000073103 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= -6.67D-06 DEPred=-4.93D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3934D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12673 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21301 0.21965 Eigenvalues --- 0.22000 0.22617 0.28736 0.31563 0.31581 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37787 Eigenvalues --- 0.62983 0.65033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.61012231D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13760 0.00456 -0.47952 0.33736 Iteration 1 RMS(Cart)= 0.00230026 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 8.17D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R2 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R3 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R4 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R5 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R6 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R7 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R8 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R9 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R10 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R11 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R12 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R13 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R14 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R15 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 A1 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A2 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A3 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A4 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A5 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A6 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A7 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A8 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A9 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A10 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A11 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A12 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A14 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A15 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A16 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A17 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A18 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A19 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A20 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A21 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A22 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A23 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 D2 1.11330 0.00003 0.00290 0.00103 0.00393 1.11723 D3 0.02854 0.00003 0.00170 0.00109 0.00280 0.03134 D4 -3.11487 0.00006 0.00335 0.00056 0.00392 -3.11095 D5 2.16080 -0.00006 0.00083 0.00061 0.00144 2.16224 D6 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D7 3.05534 0.00004 -0.00026 0.00116 0.00089 3.05623 D8 -1.09126 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D9 0.94954 0.00004 -0.00051 0.00079 0.00028 0.94982 D10 -1.12205 0.00004 -0.00001 0.00152 0.00151 -1.12054 D11 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D12 3.05534 0.00004 -0.00026 0.00116 0.00089 3.05623 D13 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D14 -3.13206 -0.00007 -0.00143 0.00021 -0.00123 -3.13328 D15 -1.09126 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D16 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D17 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 D18 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 D19 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D20 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 D21 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D22 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D23 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 D24 2.16080 -0.00006 0.00083 0.00061 0.00144 2.16224 D25 0.02854 0.00003 0.00170 0.00109 0.00280 0.03134 D26 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 D27 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D28 -3.11487 0.00006 0.00335 0.00056 0.00392 -3.11095 D29 1.11330 0.00003 0.00290 0.00103 0.00393 1.11723 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008516 0.001800 NO RMS Displacement 0.002302 0.001200 NO Predicted change in Energy=-1.346638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731755 -1.074280 -0.256697 2 1 0 -1.211557 -1.991566 0.074800 3 6 0 -1.511830 0.109993 0.256962 4 6 0 -2.136990 0.986645 -0.499105 5 1 0 -1.538340 0.214409 1.328387 6 1 0 -0.735835 -1.078528 -1.341612 7 1 0 -2.129424 0.918429 -1.571504 8 1 0 -2.680363 1.811339 -0.078891 9 6 0 2.136998 0.986628 0.499104 10 1 0 2.680377 1.811317 0.078891 11 6 0 1.511831 0.109981 -0.256962 12 6 0 0.731746 -1.074286 0.256697 13 1 0 1.538342 0.214396 -1.328387 14 1 0 2.129431 0.918412 1.571504 15 1 0 0.735826 -1.078534 1.341612 16 1 0 1.211541 -1.991575 -0.074799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086974 0.000000 3 C 1.508266 2.130703 0.000000 4 C 2.506164 3.171046 1.315668 0.000000 5 H 2.196313 2.558240 1.076826 2.072306 0.000000 6 H 1.084932 1.751049 2.137801 2.634008 3.073206 7 H 2.766421 3.467111 2.092434 1.074594 3.042103 8 H 3.486472 4.079595 2.091135 1.073291 2.415540 9 C 3.612246 4.501388 3.760461 4.389009 3.846056 10 H 4.481287 5.441424 4.527783 4.921503 4.680698 11 C 2.536956 3.455923 3.067025 3.760461 3.439154 12 C 1.550937 2.156598 2.536956 3.612246 2.821798 13 H 2.821798 3.794357 3.439154 3.846056 4.065024 14 H 3.936943 4.676569 3.954787 4.742829 3.742629 15 H 2.169885 2.496146 2.764239 3.988267 2.616048 16 H 2.156598 2.427712 3.455923 4.501388 3.794357 6 7 8 9 10 6 H 0.000000 7 H 2.445972 0.000000 8 H 3.704995 1.824477 0.000000 9 C 3.988267 4.742829 4.921503 0.000000 10 H 4.694629 5.162872 5.363062 1.073291 0.000000 11 C 2.764239 3.954787 4.527783 1.315668 2.091135 12 C 2.169885 3.936943 4.481287 2.506164 3.486472 13 H 2.616048 3.742629 4.680698 2.072306 2.415540 14 H 4.547941 5.293047 5.162872 1.074594 1.824477 15 H 3.060307 4.547941 4.694629 2.634008 3.704995 16 H 2.496146 4.676569 5.441424 3.171046 4.079595 11 12 13 14 15 11 C 0.000000 12 C 1.508266 0.000000 13 H 1.076826 2.196313 0.000000 14 H 2.092434 2.766421 3.042103 0.000000 15 H 2.137801 1.084932 3.073206 2.445972 0.000000 16 H 2.130703 1.086974 2.558240 3.467111 1.751049 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 -0.128569 0.764736 1.074635 2 1 0 0.279664 1.181201 1.991922 3 6 0 0.510221 1.446145 -0.109635 4 6 0 -0.128569 2.190735 -0.986285 5 1 0 1.570558 1.290137 -0.214051 6 1 0 -1.197001 0.953183 1.078883 7 1 0 -1.186647 2.365577 -0.918068 8 1 0 0.377897 2.654770 -1.810976 9 6 0 0.128569 -2.190735 -0.986285 10 1 0 -0.377897 -2.654770 -1.810976 11 6 0 -0.510221 -1.446145 -0.109635 12 6 0 0.128569 -0.764736 1.074635 13 1 0 -1.570558 -1.290137 -0.214051 14 1 0 1.186647 -2.365577 -0.918068 15 1 0 1.197001 -0.953183 1.078883 16 1 0 -0.279664 -1.181201 1.991922 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429704 2.1870266 1.7840759 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 218.7375874003 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: "\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\chair and boat\f\minimizationstep44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000018 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) = -231.691666993 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 0.000047391 -0.000021660 -0.000011055 2 1 0.000014044 0.000013084 0.000010002 3 6 -0.000021404 0.000030474 0.000009448 4 6 0.000026281 0.000001767 -0.000005432 5 1 0.000006391 -0.000008951 0.000002273 6 1 0.000002220 -0.000001862 -0.000010943 7 1 -0.000009112 -0.000002194 0.000002252 8 1 -0.000004044 -0.000010658 0.000000980 9 6 -0.000026281 0.000001767 0.000005432 10 1 0.000004044 -0.000010658 -0.000000980 11 6 0.000021404 0.000030473 -0.000009448 12 6 -0.000047392 -0.000021659 0.000011055 13 1 -0.000006391 -0.000008951 -0.000002273 14 1 0.000009112 -0.000002194 -0.000002252 15 1 -0.000002220 -0.000001862 0.000010943 16 1 -0.000014043 0.000013084 -0.000010002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047392 RMS 0.000015789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057467 RMS 0.000010082 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= -1.32D-06 DEPred=-1.35D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5083D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03545 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27939 0.31563 0.31574 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37553 Eigenvalues --- 0.62983 0.65039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68013836D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88871 0.14256 -0.00100 -0.07224 0.04197 Iteration 1 RMS(Cart)= 0.00082302 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.18D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R2 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R3 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R4 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R5 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R6 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R7 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R8 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R9 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R10 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R11 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R12 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R13 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R14 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R15 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 A1 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A2 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A3 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A4 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A5 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A6 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A7 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A8 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A9 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A10 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A11 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A14 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A15 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A16 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A17 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A18 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A21 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A22 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A23 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D2 1.11723 -0.00001 0.00069 -0.00013 0.00057 1.11779 D3 0.03134 0.00000 0.00070 0.00005 0.00075 0.03208 D4 -3.11095 0.00000 0.00074 -0.00007 0.00066 -3.11029 D5 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D6 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D7 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D8 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D9 0.94982 0.00001 0.00033 0.00054 0.00087 0.95069 D10 -1.12054 -0.00001 0.00027 0.00030 0.00057 -1.11997 D11 1.01468 0.00000 0.00033 0.00034 0.00067 1.01535 D12 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D13 1.01468 0.00000 0.00033 0.00034 0.00067 1.01535 D14 -3.13328 0.00000 0.00040 0.00037 0.00077 -3.13252 D15 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D16 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D17 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D18 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D19 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D20 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D21 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D22 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D23 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D24 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D25 0.03134 0.00000 0.00070 0.00005 0.00075 0.03208 D26 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D27 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D28 -3.11095 0.00000 0.00074 -0.00007 0.00066 -3.11029 D29 1.11723 -0.00001 0.00069 -0.00013 0.00057 1.11779 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002396 0.001800 NO RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-3.553930D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731702 -1.074168 -0.256673 2 1 0 -1.211526 -1.991268 0.075251 3 6 0 -1.511609 0.110362 0.256717 4 6 0 -2.137417 0.986385 -0.499530 5 1 0 -1.537424 0.215421 1.328097 6 1 0 -0.735859 -1.078809 -1.341602 7 1 0 -2.130692 0.917390 -1.571884 8 1 0 -2.680827 1.811128 -0.079479 9 6 0 2.137425 0.986368 0.499530 10 1 0 2.680841 1.811106 0.079479 11 6 0 1.511610 0.110350 -0.256717 12 6 0 0.731693 -1.074174 0.256673 13 1 0 1.537426 0.215409 -1.328097 14 1 0 2.130699 0.917373 1.571883 15 1 0 0.735851 -1.078815 1.341602 16 1 0 1.211510 -1.991278 -0.075250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086957 0.000000 3 C 1.508290 2.130687 0.000000 4 C 2.506171 3.170814 1.315660 0.000000 5 H 2.196298 2.558380 1.076828 2.072341 0.000000 6 H 1.084947 1.751089 2.137882 2.634098 3.073244 7 H 2.766452 3.466728 2.092448 1.074592 3.042139 8 H 3.486462 4.079338 2.091101 1.073284 2.415557 9 C 3.612414 4.501311 3.760557 4.390033 3.845179 10 H 4.481434 5.441378 4.527757 4.922502 4.679639 11 C 2.536834 3.455788 3.066507 3.760557 3.437919 12 C 1.550822 2.156403 2.536834 3.612414 2.821329 13 H 2.821329 3.794146 3.437919 3.845179 4.063259 14 H 3.937409 4.676598 3.955671 4.744716 3.742633 15 H 2.169842 2.495695 2.764451 3.988794 2.615914 16 H 2.156403 2.427706 3.455788 4.501311 3.794146 6 7 8 9 10 6 H 0.000000 7 H 2.446098 0.000000 8 H 3.705076 1.824469 0.000000 9 C 3.988794 4.744716 4.922502 0.000000 10 H 4.695202 5.164937 5.364024 1.073284 0.000000 11 C 2.764451 3.955671 4.527757 1.315660 2.091101 12 C 2.169842 3.937409 4.481434 2.506171 3.486462 13 H 2.615914 3.742633 4.679639 2.072341 2.415557 14 H 4.548659 5.295538 5.164937 1.074592 1.824469 15 H 3.060313 4.548659 4.695202 2.634098 3.705076 16 H 2.495695 4.676598 5.441378 3.170814 4.079338 11 12 13 14 15 11 C 0.000000 12 C 1.508290 0.000000 13 H 1.076828 2.196298 0.000000 14 H 2.092448 2.766452 3.042139 0.000000 15 H 2.137882 1.084947 3.073244 2.446098 0.000000 16 H 2.130687 1.086957 2.558380 3.466728 1.751089 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 -0.128362 0.764712 1.074571 2 1 0 0.280402 1.181023 1.991672 3 6 0 0.510307 1.445840 -0.109956 4 6 0 -0.128362 2.191260 -0.985977 5 1 0 1.570442 1.288886 -0.215015 6 1 0 -1.196745 0.953509 1.079212 7 1 0 -1.186207 2.367191 -0.916982 8 1 0 0.378069 2.655231 -1.810717 9 6 0 0.128362 -2.191260 -0.985977 10 1 0 -0.378069 -2.655231 -1.810717 11 6 0 -0.510307 -1.445840 -0.109956 12 6 0 0.128362 -0.764712 1.074571 13 1 0 -1.570442 -1.288886 -0.215015 14 1 0 1.186207 -2.367191 -0.916982 15 1 0 1.196745 -0.953509 1.079212 16 1 0 -0.280402 -1.181023 1.991672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446580 2.1866102 1.7839108 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 218.7382880720 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: "\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\chair and boat\f\minimizationstep44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000090 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) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 0.000009263 -0.000004944 0.000002035 2 1 -0.000004071 0.000001324 0.000000555 3 6 -0.000014627 0.000007104 -0.000002988 4 6 -0.000005292 -0.000006973 0.000000128 5 1 0.000003531 -0.000002596 -0.000001130 6 1 -0.000001417 0.000001255 0.000002358 7 1 0.000002301 0.000001717 0.000001497 8 1 0.000002851 0.000003112 -0.000000021 9 6 0.000005292 -0.000006973 -0.000000128 10 1 -0.000002851 0.000003112 0.000000021 11 6 0.000014627 0.000007104 0.000002988 12 6 -0.000009263 -0.000004944 -0.000002035 13 1 -0.000003531 -0.000002596 0.000001130 14 1 -0.000002301 0.000001717 -0.000001497 15 1 0.000001417 0.000001255 -0.000002358 16 1 0.000004071 0.000001324 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014627 RMS 0.000004747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010274 RMS 0.000003236 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.76D-08 DEPred=-3.55D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.39D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03732 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12665 0.12760 0.15445 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20602 0.21963 Eigenvalues --- 0.22000 0.22801 0.28649 0.31563 0.32100 Eigenvalues --- 0.35190 0.35284 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37725 Eigenvalues --- 0.62983 0.65010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61006511D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84584 0.15568 -0.00227 0.00474 -0.00398 Iteration 1 RMS(Cart)= 0.00009069 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.02D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R2 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R3 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R4 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R5 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R6 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R7 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R8 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R11 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R12 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R15 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 A1 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A2 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A3 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A4 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A5 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A6 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A7 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A8 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A9 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A10 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A11 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A14 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A15 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A16 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A17 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A18 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A21 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A22 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A23 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D2 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D3 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D4 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D5 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D6 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D7 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D8 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D9 0.95069 0.00000 0.00003 -0.00001 0.00002 0.95071 D10 -1.11997 0.00000 0.00008 -0.00011 -0.00003 -1.11999 D11 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D12 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D13 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D14 -3.13252 0.00000 0.00006 -0.00005 0.00001 -3.13251 D15 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D16 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D17 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D18 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D19 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D20 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D21 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D22 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D23 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D24 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D25 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D26 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D27 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D28 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D29 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.410580D-09 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) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0849 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5508 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3157 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0768 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.0746 -DE/DX = 0.0 ! ! R12 R(11,12) 1.5083 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0768 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(12,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.2943 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.4615 -DE/DX = 0.0 ! ! A3 A(2,1,12) 108.389 -DE/DX = 0.0 ! ! A4 A(3,1,6) 109.9836 -DE/DX = 0.0 ! ! A5 A(3,1,12) 112.0405 -DE/DX = 0.0 ! ! A6 A(6,1,12) 109.5498 -DE/DX = 0.0 ! ! A7 A(1,3,4) 124.9751 -DE/DX = 0.0 ! ! A8 A(1,3,5) 115.3201 -DE/DX = 0.0 ! ! A9 A(4,3,5) 119.7048 -DE/DX = 0.0 ! ! A10 A(3,4,7) 121.8623 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.8382 -DE/DX = 0.0 ! ! A12 A(7,4,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(10,9,11) 121.8382 -DE/DX = 0.0 ! ! A14 A(10,9,14) 116.2993 -DE/DX = 0.0 ! ! A15 A(11,9,14) 121.8623 -DE/DX = 0.0 ! ! A16 A(9,11,12) 124.9751 -DE/DX = 0.0 ! ! A17 A(9,11,13) 119.7048 -DE/DX = 0.0 ! ! A18 A(12,11,13) 115.3201 -DE/DX = 0.0 ! ! A19 A(1,12,11) 112.0405 -DE/DX = 0.0 ! ! A20 A(1,12,15) 109.5498 -DE/DX = 0.0 ! ! A21 A(1,12,16) 108.389 -DE/DX = 0.0 ! ! A22 A(11,12,15) 109.9836 -DE/DX = 0.0 ! ! A23 A(11,12,16) 109.2943 -DE/DX = 0.0 ! ! A24 A(15,12,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -115.9105 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 64.0448 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 1.8382 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -178.2065 -DE/DX = 0.0 ! ! D5 D(12,1,3,4) 123.9356 -DE/DX = 0.0 ! ! D6 D(12,1,3,5) -56.1091 -DE/DX = 0.0 ! ! D7 D(2,1,12,11) 175.1506 -DE/DX = 0.0 ! ! D8 D(2,1,12,15) -62.5047 -DE/DX = 0.0 ! ! D9 D(2,1,12,16) 54.4705 -DE/DX = 0.0 ! ! D10 D(3,1,12,11) -64.1694 -DE/DX = 0.0 ! ! D11 D(3,1,12,15) 58.1754 -DE/DX = 0.0 ! ! D12 D(3,1,12,16) 175.1506 -DE/DX = 0.0 ! ! D13 D(6,1,12,11) 58.1754 -DE/DX = 0.0 ! ! D14 D(6,1,12,15) -179.4799 -DE/DX = 0.0 ! ! D15 D(6,1,12,16) -62.5047 -DE/DX = 0.0 ! ! D16 D(1,3,4,7) -0.3267 -DE/DX = 0.0 ! ! D17 D(1,3,4,8) 179.8392 -DE/DX = 0.0 ! ! D18 D(5,3,4,7) 179.7198 -DE/DX = 0.0 ! ! D19 D(5,3,4,8) -0.1143 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) 179.8392 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) -0.1143 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) -0.3267 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) 179.7198 -DE/DX = 0.0 ! ! D24 D(9,11,12,1) 123.9356 -DE/DX = 0.0 ! ! D25 D(9,11,12,15) 1.8382 -DE/DX = 0.0 ! ! D26 D(9,11,12,16) -115.9105 -DE/DX = 0.0 ! ! D27 D(13,11,12,1) -56.1091 -DE/DX = 0.0 ! ! D28 D(13,11,12,15) -178.2065 -DE/DX = 0.0 ! ! D29 D(13,11,12,16) 64.0448 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731702 -1.074168 -0.256673 2 1 0 -1.211526 -1.991268 0.075251 3 6 0 -1.511609 0.110362 0.256717 4 6 0 -2.137417 0.986385 -0.499530 5 1 0 -1.537424 0.215421 1.328097 6 1 0 -0.735859 -1.078809 -1.341602 7 1 0 -2.130692 0.917390 -1.571884 8 1 0 -2.680827 1.811128 -0.079479 9 6 0 2.137425 0.986368 0.499530 10 1 0 2.680841 1.811106 0.079479 11 6 0 1.511610 0.110350 -0.256717 12 6 0 0.731693 -1.074174 0.256673 13 1 0 1.537426 0.215409 -1.328097 14 1 0 2.130699 0.917373 1.571883 15 1 0 0.735851 -1.078815 1.341602 16 1 0 1.211510 -1.991278 -0.075250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086957 0.000000 3 C 1.508290 2.130687 0.000000 4 C 2.506171 3.170814 1.315660 0.000000 5 H 2.196298 2.558380 1.076828 2.072341 0.000000 6 H 1.084947 1.751089 2.137882 2.634098 3.073244 7 H 2.766452 3.466728 2.092448 1.074592 3.042139 8 H 3.486462 4.079338 2.091101 1.073284 2.415557 9 C 3.612414 4.501311 3.760557 4.390033 3.845179 10 H 4.481434 5.441378 4.527757 4.922502 4.679639 11 C 2.536834 3.455788 3.066507 3.760557 3.437919 12 C 1.550822 2.156403 2.536834 3.612414 2.821329 13 H 2.821329 3.794146 3.437919 3.845179 4.063259 14 H 3.937409 4.676598 3.955671 4.744716 3.742633 15 H 2.169842 2.495695 2.764451 3.988794 2.615914 16 H 2.156403 2.427706 3.455788 4.501311 3.794146 6 7 8 9 10 6 H 0.000000 7 H 2.446098 0.000000 8 H 3.705076 1.824469 0.000000 9 C 3.988794 4.744716 4.922502 0.000000 10 H 4.695202 5.164937 5.364024 1.073284 0.000000 11 C 2.764451 3.955671 4.527757 1.315660 2.091101 12 C 2.169842 3.937409 4.481434 2.506171 3.486462 13 H 2.615914 3.742633 4.679639 2.072341 2.415557 14 H 4.548659 5.295538 5.164937 1.074592 1.824469 15 H 3.060313 4.548659 4.695202 2.634098 3.705076 16 H 2.495695 4.676598 5.441378 3.170814 4.079338 11 12 13 14 15 11 C 0.000000 12 C 1.508290 0.000000 13 H 1.076828 2.196298 0.000000 14 H 2.092448 2.766452 3.042139 0.000000 15 H 2.137882 1.084947 3.073244 2.446098 0.000000 16 H 2.130687 1.086957 2.558380 3.466728 1.751089 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 -0.128362 0.764712 1.074571 2 1 0 0.280402 1.181023 1.991672 3 6 0 0.510307 1.445840 -0.109956 4 6 0 -0.128362 2.191260 -0.985977 5 1 0 1.570442 1.288886 -0.215015 6 1 0 -1.196745 0.953509 1.079212 7 1 0 -1.186207 2.367191 -0.916982 8 1 0 0.378069 2.655231 -1.810717 9 6 0 0.128362 -2.191260 -0.985977 10 1 0 -0.378069 -2.655231 -1.810717 11 6 0 -0.510307 -1.445840 -0.109956 12 6 0 0.128362 -0.764712 1.074571 13 1 0 -1.570442 -1.288886 -0.215015 14 1 0 1.186207 -2.367191 -0.916982 15 1 0 1.196745 -0.953509 1.079212 16 1 0 -0.280402 -1.181023 1.991672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446580 2.1866102 1.7839108 ********************************************************************** 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 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458653 0.387702 0.267077 -0.078349 -0.041260 0.391223 2 H 0.387702 0.503809 -0.048813 0.000533 -0.000154 -0.023223 3 C 0.267077 -0.048813 5.266748 0.549010 0.398152 -0.050528 4 C -0.078349 0.000533 0.549010 5.187656 -0.040205 0.001954 5 H -0.041260 -0.000154 0.398152 -0.040205 0.461019 0.002267 6 H 0.391223 -0.023223 -0.050528 0.001954 0.002267 0.501007 7 H -0.001964 0.000080 -0.055068 0.399978 0.002328 0.002358 8 H 0.002631 -0.000064 -0.051146 0.396374 -0.002165 0.000056 9 C 0.000848 -0.000049 0.000696 -0.000064 0.000060 0.000080 10 H -0.000071 0.000001 0.000006 0.000004 0.000001 0.000001 11 C -0.090307 0.003923 0.001762 0.000696 0.000186 -0.001258 12 C 0.248416 -0.045026 -0.090307 0.000848 -0.000404 -0.041200 13 H -0.000404 -0.000024 0.000186 0.000060 0.000019 0.001946 14 H 0.000001 0.000000 0.000027 0.000000 0.000028 0.000004 15 H -0.041200 -0.001294 -0.001258 0.000080 0.001946 0.002908 16 H -0.045026 -0.001409 0.003923 -0.000049 -0.000024 -0.001294 7 8 9 10 11 12 1 C -0.001964 0.002631 0.000848 -0.000071 -0.090307 0.248416 2 H 0.000080 -0.000064 -0.000049 0.000001 0.003923 -0.045026 3 C -0.055068 -0.051146 0.000696 0.000006 0.001762 -0.090307 4 C 0.399978 0.396374 -0.000064 0.000004 0.000696 0.000848 5 H 0.002328 -0.002165 0.000060 0.000001 0.000186 -0.000404 6 H 0.002358 0.000056 0.000080 0.000001 -0.001258 -0.041200 7 H 0.472004 -0.021818 0.000000 0.000000 0.000027 0.000001 8 H -0.021818 0.467188 0.000004 0.000000 0.000006 -0.000071 9 C 0.000000 0.000004 5.187656 0.396374 0.549010 -0.078349 10 H 0.000000 0.000000 0.396374 0.467188 -0.051146 0.002631 11 C 0.000027 0.000006 0.549010 -0.051146 5.266748 0.267077 12 C 0.000001 -0.000071 -0.078349 0.002631 0.267077 5.458653 13 H 0.000028 0.000001 -0.040205 -0.002165 0.398152 -0.041260 14 H 0.000000 0.000000 0.399978 -0.021818 -0.055068 -0.001964 15 H 0.000004 0.000001 0.001954 0.000056 -0.050528 0.391223 16 H 0.000000 0.000001 0.000533 -0.000064 -0.048813 0.387702 13 14 15 16 1 C -0.000404 0.000001 -0.041200 -0.045026 2 H -0.000024 0.000000 -0.001294 -0.001409 3 C 0.000186 0.000027 -0.001258 0.003923 4 C 0.000060 0.000000 0.000080 -0.000049 5 H 0.000019 0.000028 0.001946 -0.000024 6 H 0.001946 0.000004 0.002908 -0.001294 7 H 0.000028 0.000000 0.000004 0.000000 8 H 0.000001 0.000000 0.000001 0.000001 9 C -0.040205 0.399978 0.001954 0.000533 10 H -0.002165 -0.021818 0.000056 -0.000064 11 C 0.398152 -0.055068 -0.050528 -0.048813 12 C -0.041260 -0.001964 0.391223 0.387702 13 H 0.461019 0.002328 0.002267 -0.000154 14 H 0.002328 0.472004 0.002358 0.000080 15 H 0.002267 0.002358 0.501007 -0.023223 16 H -0.000154 0.000080 -0.023223 0.503809 Mulliken charges: 1 1 C -0.457970 2 H 0.224008 3 C -0.190465 4 C -0.418525 5 H 0.218208 6 H 0.213698 7 H 0.202042 8 H 0.209003 9 C -0.418525 10 H 0.209003 11 C -0.190465 12 C -0.457970 13 H 0.218208 14 H 0.202042 15 H 0.213698 16 H 0.224008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020263 3 C 0.027743 4 C -0.007480 9 C -0.007480 11 C 0.027743 12 C -0.020263 Electronic spatial extent (au): = 735.8181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4079 YY= -41.6939 ZZ= -38.3910 XY= -0.7724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4230 YY= -2.8630 ZZ= 0.4399 XY= -0.7724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1939 XYZ= -0.5207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7679 YYYY= -710.6061 ZZZZ= -250.2974 XXXY= -11.0234 XXXZ= 0.0000 YYYX= -18.4561 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3870 XXZZ= -59.5114 YYZZ= -136.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6524 N-N= 2.187382880720D+02 E-N=-9.757276561874D+02 KE= 2.312793205895D+02 Symmetry A KE= 1.166988399311D+02 Symmetry B KE= 1.145804806584D+02 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RHF|3-21G|C6H10|LMK112|22-Jan-2015 |0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,-0.7317015207,-1.0741684171,-0.2566731029|H,-1 .2115264023,-1.9912677528,0.0752506984|C,-1.5116089552,0.1103620361,0. 25671734|C,-2.1374167052,0.9863849698,-0.4995299187|H,-1.5374244574,0. 2154212511,1.3280968378|H,-0.7358592588,-1.0788089551,-1.3416019064|H, -2.1306917305,0.917389711,-1.5718836445|H,-2.6808266821,1.8111276055,- 0.0794791199|C,2.1374246797,0.9863678034,0.4995296896|H,2.6808413253,1 .8111059472,0.0794786986|C,1.5116098463,0.1103497536,-0.256717365|C,0. 731692834,-1.0741742737,0.256673354|H,1.537426198,0.2154085102,-1.3280 968873|H,2.1306991471,0.9173728488,1.5718834315|H,0.7358505346,-1.0788 145925,1.3416021586|H,1.2115103,-1.9912775665,-0.0752502337||Version=E M64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=4.744e-009|RMSF=4.747e-0 06|Dipole=-0.0000006,-0.1497263,0.|Quadrupole=-2.2073238,0.3270818,1.8 80242,0.0000102,-0.1182944,0.0000007|PG=C02 [X(C6H10)]||@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 22 15:38:21 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\chair and boat\f\minimizationstep44.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7317015207,-1.0741684171,-0.2566731029 H,0,-1.2115264023,-1.9912677528,0.0752506984 C,0,-1.5116089552,0.1103620361,0.25671734 C,0,-2.1374167052,0.9863849698,-0.4995299187 H,0,-1.5374244574,0.2154212511,1.3280968378 H,0,-0.7358592588,-1.0788089551,-1.3416019064 H,0,-2.1306917305,0.917389711,-1.5718836445 H,0,-2.6808266821,1.8111276055,-0.0794791199 C,0,2.1374246797,0.9863678034,0.4995296896 H,0,2.6808413253,1.8111059472,0.0794786986 C,0,1.5116098463,0.1103497536,-0.256717365 C,0,0.731692834,-1.0741742737,0.256673354 H,0,1.537426198,0.2154085102,-1.3280968873 H,0,2.1306991471,0.9173728488,1.5718834315 H,0,0.7358505346,-1.0788145925,1.3416021586 H,0,1.2115103,-1.9912775665,-0.0752502337 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5083 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0849 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.5508 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.3157 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0768 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.0746 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0733 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0733 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.3157 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.0746 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.5083 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0768 calculate D2E/DX2 analytically ! ! R14 R(12,15) 1.0849 calculate D2E/DX2 analytically ! ! R15 R(12,16) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.2943 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 107.4615 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 108.389 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 109.9836 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 112.0405 calculate D2E/DX2 analytically ! ! A6 A(6,1,12) 109.5498 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 124.9751 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 115.3201 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 119.7048 calculate D2E/DX2 analytically ! ! A10 A(3,4,7) 121.8623 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.8382 calculate D2E/DX2 analytically ! ! A12 A(7,4,8) 116.2993 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 121.8382 calculate D2E/DX2 analytically ! ! A14 A(10,9,14) 116.2993 calculate D2E/DX2 analytically ! ! A15 A(11,9,14) 121.8623 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 124.9751 calculate D2E/DX2 analytically ! ! A17 A(9,11,13) 119.7048 calculate D2E/DX2 analytically ! ! A18 A(12,11,13) 115.3201 calculate D2E/DX2 analytically ! ! A19 A(1,12,11) 112.0405 calculate D2E/DX2 analytically ! ! A20 A(1,12,15) 109.5498 calculate D2E/DX2 analytically ! ! A21 A(1,12,16) 108.389 calculate D2E/DX2 analytically ! ! A22 A(11,12,15) 109.9836 calculate D2E/DX2 analytically ! ! A23 A(11,12,16) 109.2943 calculate D2E/DX2 analytically ! ! A24 A(15,12,16) 107.4615 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -115.9105 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 64.0448 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 1.8382 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -178.2065 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,4) 123.9356 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,5) -56.1091 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,11) 175.1506 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,15) -62.5047 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,16) 54.4705 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,11) -64.1694 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,15) 58.1754 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,16) 175.1506 calculate D2E/DX2 analytically ! ! D13 D(6,1,12,11) 58.1754 calculate D2E/DX2 analytically ! ! D14 D(6,1,12,15) -179.4799 calculate D2E/DX2 analytically ! ! D15 D(6,1,12,16) -62.5047 calculate D2E/DX2 analytically ! ! D16 D(1,3,4,7) -0.3267 calculate D2E/DX2 analytically ! ! D17 D(1,3,4,8) 179.8392 calculate D2E/DX2 analytically ! ! D18 D(5,3,4,7) 179.7198 calculate D2E/DX2 analytically ! ! D19 D(5,3,4,8) -0.1143 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,12) 179.8392 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,13) -0.1143 calculate D2E/DX2 analytically ! ! D22 D(14,9,11,12) -0.3267 calculate D2E/DX2 analytically ! ! D23 D(14,9,11,13) 179.7198 calculate D2E/DX2 analytically ! ! D24 D(9,11,12,1) 123.9356 calculate D2E/DX2 analytically ! ! D25 D(9,11,12,15) 1.8382 calculate D2E/DX2 analytically ! ! D26 D(9,11,12,16) -115.9105 calculate D2E/DX2 analytically ! ! D27 D(13,11,12,1) -56.1091 calculate D2E/DX2 analytically ! ! D28 D(13,11,12,15) -178.2065 calculate D2E/DX2 analytically ! ! D29 D(13,11,12,16) 64.0448 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731702 -1.074168 -0.256673 2 1 0 -1.211526 -1.991268 0.075251 3 6 0 -1.511609 0.110362 0.256717 4 6 0 -2.137417 0.986385 -0.499530 5 1 0 -1.537424 0.215421 1.328097 6 1 0 -0.735859 -1.078809 -1.341602 7 1 0 -2.130692 0.917390 -1.571884 8 1 0 -2.680827 1.811128 -0.079479 9 6 0 2.137425 0.986368 0.499530 10 1 0 2.680841 1.811106 0.079479 11 6 0 1.511610 0.110350 -0.256717 12 6 0 0.731693 -1.074174 0.256673 13 1 0 1.537426 0.215409 -1.328097 14 1 0 2.130699 0.917373 1.571883 15 1 0 0.735851 -1.078815 1.341602 16 1 0 1.211510 -1.991278 -0.075250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086957 0.000000 3 C 1.508290 2.130687 0.000000 4 C 2.506171 3.170814 1.315660 0.000000 5 H 2.196298 2.558380 1.076828 2.072341 0.000000 6 H 1.084947 1.751089 2.137882 2.634098 3.073244 7 H 2.766452 3.466728 2.092448 1.074592 3.042139 8 H 3.486462 4.079338 2.091101 1.073284 2.415557 9 C 3.612414 4.501311 3.760557 4.390033 3.845179 10 H 4.481434 5.441378 4.527757 4.922502 4.679639 11 C 2.536834 3.455788 3.066507 3.760557 3.437919 12 C 1.550822 2.156403 2.536834 3.612414 2.821329 13 H 2.821329 3.794146 3.437919 3.845179 4.063259 14 H 3.937409 4.676598 3.955671 4.744716 3.742633 15 H 2.169842 2.495695 2.764451 3.988794 2.615914 16 H 2.156403 2.427706 3.455788 4.501311 3.794146 6 7 8 9 10 6 H 0.000000 7 H 2.446098 0.000000 8 H 3.705076 1.824469 0.000000 9 C 3.988794 4.744716 4.922502 0.000000 10 H 4.695202 5.164937 5.364024 1.073284 0.000000 11 C 2.764451 3.955671 4.527757 1.315660 2.091101 12 C 2.169842 3.937409 4.481434 2.506171 3.486462 13 H 2.615914 3.742633 4.679639 2.072341 2.415557 14 H 4.548659 5.295538 5.164937 1.074592 1.824469 15 H 3.060313 4.548659 4.695202 2.634098 3.705076 16 H 2.495695 4.676598 5.441378 3.170814 4.079338 11 12 13 14 15 11 C 0.000000 12 C 1.508290 0.000000 13 H 1.076828 2.196298 0.000000 14 H 2.092448 2.766452 3.042139 0.000000 15 H 2.137882 1.084947 3.073244 2.446098 0.000000 16 H 2.130687 1.086957 2.558380 3.466728 1.751089 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 -0.128362 0.764712 1.074571 2 1 0 0.280402 1.181023 1.991672 3 6 0 0.510307 1.445840 -0.109956 4 6 0 -0.128362 2.191260 -0.985977 5 1 0 1.570442 1.288886 -0.215015 6 1 0 -1.196745 0.953509 1.079212 7 1 0 -1.186207 2.367191 -0.916982 8 1 0 0.378069 2.655231 -1.810717 9 6 0 0.128362 -2.191260 -0.985977 10 1 0 -0.378069 -2.655231 -1.810717 11 6 0 -0.510307 -1.445840 -0.109956 12 6 0 0.128362 -0.764712 1.074571 13 1 0 -1.570442 -1.288886 -0.215015 14 1 0 1.186207 -2.367191 -0.916982 15 1 0 1.196745 -0.953509 1.079212 16 1 0 -0.280402 -1.181023 1.991672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446580 2.1866102 1.7839108 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 218.7382880720 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: "\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\chair and boat\f\minimizationstep44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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) (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) 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) = -231.691667021 A.U. after 1 cycles NFock= 1 Conv=0.72D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D+01 2.01D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.31D-01 1.89D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-01 1.62D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-03 1.96D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-04 5.56D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-05 8.71D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 7.80D-07 1.93D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.82D-08 4.13D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-09 1.12D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-11 1.10D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D-13 1.77D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.75D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.37D-02 4.91D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.83D-03 1.08D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 5.75D-05 2.44D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.14D-07 1.82D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.33D-09 9.82D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.15D-11 1.02D-06. 16 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.55D-13 7.85D-08. 2 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.73D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 162 with 27 vectors. Isotropic polarizability for W= 0.000000 56.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458653 0.387702 0.267077 -0.078349 -0.041260 0.391223 2 H 0.387702 0.503809 -0.048813 0.000533 -0.000154 -0.023223 3 C 0.267077 -0.048813 5.266748 0.549010 0.398152 -0.050528 4 C -0.078349 0.000533 0.549010 5.187656 -0.040205 0.001954 5 H -0.041260 -0.000154 0.398152 -0.040205 0.461019 0.002267 6 H 0.391223 -0.023223 -0.050528 0.001954 0.002267 0.501007 7 H -0.001964 0.000080 -0.055068 0.399978 0.002328 0.002358 8 H 0.002631 -0.000064 -0.051146 0.396374 -0.002165 0.000056 9 C 0.000848 -0.000049 0.000696 -0.000064 0.000060 0.000080 10 H -0.000071 0.000001 0.000006 0.000004 0.000001 0.000001 11 C -0.090307 0.003923 0.001762 0.000696 0.000186 -0.001258 12 C 0.248416 -0.045026 -0.090307 0.000848 -0.000404 -0.041200 13 H -0.000404 -0.000024 0.000186 0.000060 0.000019 0.001946 14 H 0.000001 0.000000 0.000027 0.000000 0.000028 0.000004 15 H -0.041200 -0.001294 -0.001258 0.000080 0.001946 0.002908 16 H -0.045026 -0.001409 0.003923 -0.000049 -0.000024 -0.001294 7 8 9 10 11 12 1 C -0.001964 0.002631 0.000848 -0.000071 -0.090307 0.248416 2 H 0.000080 -0.000064 -0.000049 0.000001 0.003923 -0.045026 3 C -0.055068 -0.051146 0.000696 0.000006 0.001762 -0.090307 4 C 0.399978 0.396374 -0.000064 0.000004 0.000696 0.000848 5 H 0.002328 -0.002165 0.000060 0.000001 0.000186 -0.000404 6 H 0.002358 0.000056 0.000080 0.000001 -0.001258 -0.041200 7 H 0.472004 -0.021818 0.000000 0.000000 0.000027 0.000001 8 H -0.021818 0.467188 0.000004 0.000000 0.000006 -0.000071 9 C 0.000000 0.000004 5.187656 0.396374 0.549010 -0.078349 10 H 0.000000 0.000000 0.396374 0.467188 -0.051146 0.002631 11 C 0.000027 0.000006 0.549010 -0.051146 5.266748 0.267077 12 C 0.000001 -0.000071 -0.078349 0.002631 0.267077 5.458653 13 H 0.000028 0.000001 -0.040205 -0.002165 0.398152 -0.041260 14 H 0.000000 0.000000 0.399978 -0.021818 -0.055068 -0.001964 15 H 0.000004 0.000001 0.001954 0.000056 -0.050528 0.391223 16 H 0.000000 0.000001 0.000533 -0.000064 -0.048813 0.387702 13 14 15 16 1 C -0.000404 0.000001 -0.041200 -0.045026 2 H -0.000024 0.000000 -0.001294 -0.001409 3 C 0.000186 0.000027 -0.001258 0.003923 4 C 0.000060 0.000000 0.000080 -0.000049 5 H 0.000019 0.000028 0.001946 -0.000024 6 H 0.001946 0.000004 0.002908 -0.001294 7 H 0.000028 0.000000 0.000004 0.000000 8 H 0.000001 0.000000 0.000001 0.000001 9 C -0.040205 0.399978 0.001954 0.000533 10 H -0.002165 -0.021818 0.000056 -0.000064 11 C 0.398152 -0.055068 -0.050528 -0.048813 12 C -0.041260 -0.001964 0.391223 0.387702 13 H 0.461019 0.002328 0.002267 -0.000154 14 H 0.002328 0.472004 0.002358 0.000080 15 H 0.002267 0.002358 0.501007 -0.023223 16 H -0.000154 0.000080 -0.023223 0.503809 Mulliken charges: 1 1 C -0.457970 2 H 0.224008 3 C -0.190465 4 C -0.418525 5 H 0.218208 6 H 0.213698 7 H 0.202042 8 H 0.209003 9 C -0.418525 10 H 0.209003 11 C -0.190465 12 C -0.457970 13 H 0.218208 14 H 0.202042 15 H 0.213698 16 H 0.224008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020263 3 C 0.027743 4 C -0.007480 9 C -0.007480 11 C 0.027743 12 C -0.020263 APT charges: 1 1 C 0.101869 2 H -0.042521 3 C 0.012785 4 C -0.133329 5 H 0.013574 6 H -0.020669 7 H 0.035500 8 H 0.032792 9 C -0.133329 10 H 0.032792 11 C 0.012785 12 C 0.101869 13 H 0.013574 14 H 0.035500 15 H -0.020669 16 H -0.042521 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.038679 3 C 0.026359 4 C -0.065038 9 C -0.065038 11 C 0.026359 12 C 0.038679 Electronic spatial extent (au): = 735.8181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4079 YY= -41.6939 ZZ= -38.3910 XY= -0.7724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4230 YY= -2.8630 ZZ= 0.4399 XY= -0.7724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1939 XYZ= -0.5207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7679 YYYY= -710.6061 ZZZZ= -250.2974 XXXY= -11.0234 XXXZ= 0.0000 YYYX= -18.4561 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3870 XXZZ= -59.5114 YYZZ= -136.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6524 N-N= 2.187382880720D+02 E-N=-9.757276565982D+02 KE= 2.312793207409D+02 Symmetry A KE= 1.166988400062D+02 Symmetry B KE= 1.145804807347D+02 Exact polarizability: 53.213 -9.324 55.278 0.000 0.000 59.713 Approx polarizability: 49.803 -8.864 40.919 0.000 0.000 50.329 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.3048 -0.8753 -0.0038 0.0005 0.0030 1.4016 Low frequencies --- 63.6547 98.2280 113.3917 Diagonal vibrational polarizability: 0.7516307 4.0105355 2.1095802 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -89.2453929 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 63.6547 98.2280 113.3917 Red. masses -- 2.4697 2.2027 2.1780 Frc consts -- 0.0059 0.0125 0.0165 IR Inten -- 0.0309 0.0255 0.0133 Raman Activ -- 17.1683 6.2217 4.3551 Depolar (P) -- 0.7420 0.7500 0.7409 Depolar (U) -- 0.8519 0.8571 0.8512 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.04 -0.03 -0.02 -0.07 -0.10 -0.02 -0.07 2 1 0.09 -0.01 -0.06 -0.02 0.05 -0.10 -0.29 0.01 0.01 3 6 -0.03 -0.01 -0.08 -0.03 -0.12 -0.12 0.01 0.13 0.07 4 6 -0.03 0.21 0.11 0.05 0.13 0.03 0.08 0.11 0.00 5 1 -0.08 -0.20 -0.26 -0.08 -0.37 -0.27 0.05 0.27 0.25 6 1 0.03 0.04 0.03 -0.03 -0.01 -0.08 -0.12 -0.15 -0.22 7 1 0.02 0.41 0.29 0.11 0.39 0.18 0.04 -0.03 -0.18 8 1 -0.07 0.21 0.08 0.07 0.07 0.01 0.17 0.23 0.13 9 6 0.03 -0.21 0.11 0.05 0.13 -0.03 -0.08 -0.11 0.00 10 1 0.07 -0.21 0.08 0.07 0.07 -0.01 -0.17 -0.23 0.13 11 6 0.03 0.01 -0.08 -0.03 -0.12 0.12 -0.01 -0.13 0.07 12 6 -0.02 0.00 -0.04 -0.03 -0.02 0.07 0.10 0.02 -0.07 13 1 0.08 0.20 -0.26 -0.08 -0.37 0.27 -0.05 -0.27 0.25 14 1 -0.02 -0.41 0.29 0.11 0.39 -0.18 -0.04 0.03 -0.18 15 1 -0.03 -0.04 0.03 -0.03 -0.01 0.08 0.12 0.15 -0.22 16 1 -0.09 0.01 -0.06 -0.02 0.05 0.10 0.29 -0.01 0.01 4 5 6 A B A Frequencies -- 289.7652 386.6374 465.5271 Red. masses -- 2.1465 1.7107 2.1416 Frc consts -- 0.1062 0.1507 0.2735 IR Inten -- 0.0334 2.8053 0.4526 Raman Activ -- 3.3588 2.1894 5.1086 Depolar (P) -- 0.7405 0.7500 0.1285 Depolar (U) -- 0.8509 0.8571 0.2278 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.03 -0.03 -0.01 0.07 0.13 -0.03 -0.04 -0.10 2 1 0.27 -0.11 -0.03 0.22 -0.07 0.09 -0.28 0.02 -0.02 3 6 0.10 0.13 0.00 -0.06 -0.03 0.06 0.11 -0.08 -0.01 4 6 -0.06 0.02 0.02 0.04 -0.03 -0.02 -0.03 -0.07 0.11 5 1 0.14 0.36 0.03 -0.11 -0.27 -0.04 0.11 -0.07 -0.03 6 1 0.17 0.20 0.08 0.01 0.17 0.33 -0.05 -0.10 -0.37 7 1 -0.10 -0.25 0.03 0.09 0.24 0.02 -0.04 -0.20 0.31 8 1 -0.18 0.18 0.04 0.11 -0.30 -0.13 -0.23 0.05 0.07 9 6 0.06 -0.02 0.02 0.04 -0.03 0.02 0.03 0.07 0.11 10 1 0.18 -0.18 0.04 0.11 -0.30 0.13 0.23 -0.05 0.07 11 6 -0.10 -0.13 0.00 -0.06 -0.03 -0.06 -0.11 0.08 -0.01 12 6 -0.14 -0.03 -0.03 -0.01 0.07 -0.13 0.03 0.04 -0.10 13 1 -0.14 -0.36 0.03 -0.11 -0.27 0.04 -0.11 0.07 -0.03 14 1 0.10 0.25 0.03 0.09 0.24 -0.02 0.04 0.20 0.31 15 1 -0.17 -0.20 0.08 0.01 0.17 -0.33 0.05 0.10 -0.37 16 1 -0.27 0.11 -0.03 0.22 -0.07 -0.09 0.28 -0.02 -0.02 7 8 9 B A B Frequencies -- 483.6841 683.0917 729.2822 Red. masses -- 2.0143 1.4803 1.4004 Frc consts -- 0.2777 0.4070 0.4388 IR Inten -- 0.2445 8.0809 17.3758 Raman Activ -- 5.1382 22.6644 0.3656 Depolar (P) -- 0.7500 0.7079 0.7500 Depolar (U) -- 0.8571 0.8290 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.12 -0.01 -0.01 0.05 0.02 -0.03 0.07 -0.01 2 1 -0.21 0.12 0.06 -0.18 -0.01 0.12 0.26 0.05 -0.13 3 6 0.11 -0.03 0.02 0.05 0.12 0.04 0.00 -0.09 -0.03 4 6 -0.03 -0.08 0.10 -0.01 0.00 -0.03 0.01 -0.02 0.04 5 1 0.07 -0.19 -0.09 -0.01 -0.14 -0.16 0.04 0.08 0.16 6 1 -0.04 0.14 -0.24 -0.02 0.00 -0.13 0.01 0.28 0.21 7 1 -0.01 -0.05 0.39 0.04 0.24 0.21 -0.03 -0.26 -0.06 8 1 -0.26 -0.17 -0.09 -0.15 -0.37 -0.33 0.04 0.32 0.25 9 6 -0.03 -0.08 -0.10 0.01 0.00 -0.03 0.01 -0.02 -0.04 10 1 -0.26 -0.17 0.09 0.15 0.37 -0.33 0.04 0.32 -0.25 11 6 0.11 -0.03 -0.02 -0.05 -0.12 0.04 0.00 -0.09 0.03 12 6 -0.04 0.12 0.01 0.01 -0.05 0.02 -0.03 0.07 0.01 13 1 0.07 -0.19 0.09 0.01 0.14 -0.16 0.04 0.08 -0.16 14 1 -0.01 -0.05 -0.39 -0.04 -0.24 0.21 -0.03 -0.26 0.06 15 1 -0.04 0.14 0.24 0.02 0.00 -0.13 0.01 0.28 -0.21 16 1 -0.21 0.12 -0.06 0.18 0.01 0.12 0.26 0.05 0.13 10 11 12 A B A Frequencies -- 878.1898 928.9991 1050.9521 Red. masses -- 2.3745 1.9775 1.3515 Frc consts -- 1.0789 1.0055 0.8795 IR Inten -- 0.1831 0.4113 2.9397 Raman Activ -- 15.7785 2.9062 2.2345 Depolar (P) -- 0.2007 0.7500 0.2654 Depolar (U) -- 0.3344 0.8571 0.4195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.17 -0.11 -0.08 0.05 0.10 -0.04 0.03 2 1 -0.26 0.39 0.13 0.17 -0.33 0.04 -0.22 0.05 0.12 3 6 0.07 -0.02 -0.12 0.10 0.06 -0.06 -0.01 -0.01 0.00 4 6 0.00 0.04 -0.06 0.02 0.04 -0.06 -0.05 -0.01 0.02 5 1 0.09 0.09 -0.05 0.09 -0.02 -0.02 -0.01 0.15 -0.24 6 1 -0.05 -0.02 -0.12 -0.06 0.22 0.24 0.09 -0.06 -0.33 7 1 -0.03 -0.17 0.02 0.01 -0.11 0.21 -0.03 0.19 -0.27 8 1 -0.14 0.34 0.02 -0.29 0.09 -0.22 0.26 -0.11 0.15 9 6 0.00 -0.04 -0.06 0.02 0.04 0.06 0.05 0.01 0.02 10 1 0.14 -0.34 0.02 -0.29 0.09 0.22 -0.26 0.11 0.15 11 6 -0.07 0.02 -0.12 0.10 0.06 0.06 0.01 0.01 0.00 12 6 0.03 -0.09 0.17 -0.11 -0.08 -0.05 -0.10 0.04 0.03 13 1 -0.09 -0.09 -0.05 0.09 -0.02 0.02 0.01 -0.15 -0.24 14 1 0.03 0.17 0.02 0.01 -0.11 -0.21 0.03 -0.19 -0.27 15 1 0.05 0.02 -0.12 -0.06 0.22 -0.24 -0.09 0.06 -0.33 16 1 0.26 -0.39 0.13 0.17 -0.33 -0.04 0.22 -0.05 0.12 13 14 15 B A B Frequencies -- 1072.5000 1077.2829 1108.3354 Red. masses -- 1.8485 3.0836 1.2250 Frc consts -- 1.2528 2.1084 0.8866 IR Inten -- 13.2242 0.5963 100.8388 Raman Activ -- 1.3666 13.0274 0.4314 Depolar (P) -- 0.7500 0.6606 0.7500 Depolar (U) -- 0.8571 0.7956 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.17 -0.01 0.27 -0.09 0.00 0.01 0.03 2 1 -0.30 0.03 0.30 0.03 0.35 -0.14 -0.06 0.01 0.05 3 6 0.02 -0.04 -0.06 -0.05 -0.03 0.04 0.00 -0.01 -0.01 4 6 0.00 -0.01 -0.06 -0.02 -0.05 0.06 0.01 0.08 0.05 5 1 0.01 -0.05 -0.09 -0.05 0.03 0.09 -0.04 -0.21 -0.17 6 1 -0.03 -0.22 -0.12 0.00 0.37 -0.17 0.00 -0.02 -0.02 7 1 0.00 -0.03 0.02 0.00 0.10 -0.06 -0.10 -0.48 -0.34 8 1 -0.01 0.42 0.17 0.20 -0.06 0.19 -0.04 -0.19 -0.14 9 6 0.00 -0.01 0.06 0.02 0.05 0.06 0.01 0.08 -0.05 10 1 -0.01 0.42 -0.17 -0.20 0.06 0.19 -0.04 -0.19 0.14 11 6 0.02 -0.04 0.06 0.05 0.03 0.04 0.00 -0.01 0.01 12 6 0.02 0.03 -0.17 0.01 -0.27 -0.09 0.00 0.01 -0.03 13 1 0.01 -0.05 0.09 0.05 -0.03 0.09 -0.04 -0.21 0.17 14 1 0.00 -0.03 -0.02 0.00 -0.10 -0.06 -0.10 -0.48 0.34 15 1 -0.03 -0.22 0.12 0.00 -0.37 -0.17 0.00 -0.02 0.02 16 1 -0.30 0.03 -0.30 -0.03 -0.35 -0.14 -0.06 0.01 -0.05 16 17 18 A B A Frequencies -- 1110.6951 1158.9408 1163.0742 Red. masses -- 1.2526 1.2154 1.1877 Frc consts -- 0.9105 0.9618 0.9466 IR Inten -- 43.0677 0.9484 0.6508 Raman Activ -- 2.8437 0.2464 8.5832 Depolar (P) -- 0.7497 0.7500 0.6730 Depolar (U) -- 0.8570 0.8571 0.8045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.02 0.02 0.01 -0.01 0.01 2 1 -0.01 0.04 -0.01 -0.01 0.17 -0.04 0.02 0.07 -0.04 3 6 0.00 -0.01 0.00 -0.04 -0.05 -0.02 -0.01 -0.06 -0.04 4 6 0.02 0.08 0.06 0.05 0.04 -0.01 0.01 0.04 0.03 5 1 -0.04 -0.16 -0.12 0.02 0.14 0.40 0.10 0.45 0.31 6 1 0.00 0.03 -0.01 -0.04 -0.28 0.08 0.00 -0.04 -0.02 7 1 -0.10 -0.46 -0.33 0.03 -0.11 0.23 0.03 0.13 0.08 8 1 -0.04 -0.28 -0.18 -0.24 -0.09 -0.25 -0.06 -0.32 -0.21 9 6 -0.02 -0.08 0.06 0.05 0.04 0.01 -0.01 -0.04 0.03 10 1 0.04 0.28 -0.18 -0.24 -0.09 0.25 0.06 0.32 -0.21 11 6 0.00 0.01 0.00 -0.04 -0.05 0.02 0.01 0.06 -0.04 12 6 0.00 -0.01 0.00 0.02 0.02 -0.02 -0.01 0.01 0.01 13 1 0.04 0.16 -0.12 0.02 0.14 -0.40 -0.10 -0.45 0.31 14 1 0.10 0.46 -0.33 0.03 -0.11 -0.23 -0.03 -0.13 0.08 15 1 0.00 -0.03 -0.01 -0.04 -0.28 -0.08 0.00 0.04 -0.02 16 1 0.01 -0.04 -0.01 -0.01 0.17 0.04 -0.02 -0.07 -0.04 19 20 21 B A A Frequencies -- 1181.0190 1306.2949 1376.2672 Red. masses -- 1.3552 1.9528 1.1610 Frc consts -- 1.1137 1.9633 1.2956 IR Inten -- 6.9654 0.0132 0.5826 Raman Activ -- 1.6331 1.7000 21.3712 Depolar (P) -- 0.7500 0.5998 0.3739 Depolar (U) -- 0.8571 0.7498 0.5443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 0.14 0.01 -0.01 0.01 -0.06 0.00 2 1 -0.06 -0.11 0.11 -0.14 0.10 0.06 0.12 0.58 -0.34 3 6 0.03 -0.06 -0.07 -0.11 -0.02 0.06 0.01 0.05 0.02 4 6 -0.03 0.03 0.04 0.05 0.03 -0.05 0.00 -0.02 0.01 5 1 0.12 0.49 0.03 -0.12 -0.18 0.27 -0.01 -0.04 -0.05 6 1 0.01 0.17 -0.11 0.12 -0.07 -0.30 0.00 -0.12 0.06 7 1 -0.01 0.18 -0.15 0.03 -0.18 0.23 0.01 0.02 0.04 8 1 0.11 -0.30 -0.06 -0.25 0.17 -0.15 0.03 -0.05 0.00 9 6 -0.03 0.03 -0.04 -0.05 -0.03 -0.05 0.00 0.02 0.01 10 1 0.11 -0.30 0.06 0.25 -0.17 -0.15 -0.03 0.05 0.00 11 6 0.03 -0.06 0.07 0.11 0.02 0.06 -0.01 -0.05 0.02 12 6 -0.01 0.00 -0.05 -0.14 -0.01 -0.01 -0.01 0.06 0.00 13 1 0.12 0.49 -0.03 0.12 0.18 0.27 0.01 0.04 -0.05 14 1 -0.01 0.18 0.15 -0.03 0.18 0.23 -0.01 -0.02 0.04 15 1 0.01 0.17 0.11 -0.12 0.07 -0.30 0.00 0.12 0.06 16 1 -0.06 -0.11 -0.11 0.14 -0.10 0.06 -0.12 -0.58 -0.34 22 23 24 B A B Frequencies -- 1386.9964 1464.0534 1465.1946 Red. masses -- 1.3262 1.2617 1.2490 Frc consts -- 1.5032 1.5934 1.5798 IR Inten -- 0.6769 0.0428 1.3035 Raman Activ -- 11.2492 21.4599 25.8971 Depolar (P) -- 0.7500 0.3113 0.7500 Depolar (U) -- 0.8571 0.4748 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.01 0.00 -0.03 0.01 0.02 0.01 -0.01 2 1 0.07 0.20 -0.13 0.00 0.04 -0.02 0.01 -0.13 0.06 3 6 0.07 0.03 -0.04 0.06 -0.01 0.00 0.06 -0.01 -0.01 4 6 -0.03 -0.02 0.04 -0.08 0.03 -0.02 -0.08 0.03 -0.01 5 1 0.07 0.01 -0.09 0.06 -0.34 0.47 0.06 -0.35 0.49 6 1 -0.14 -0.45 0.36 0.04 0.19 -0.08 0.02 -0.01 -0.05 7 1 -0.01 0.07 -0.09 -0.07 0.20 -0.25 -0.07 0.18 -0.24 8 1 0.16 -0.11 0.10 -0.03 0.01 -0.01 -0.01 0.00 0.01 9 6 -0.03 -0.02 -0.04 0.08 -0.03 -0.02 -0.08 0.03 0.01 10 1 0.16 -0.11 -0.10 0.03 -0.01 -0.01 -0.01 0.00 -0.01 11 6 0.07 0.03 0.04 -0.06 0.01 0.00 0.06 -0.01 0.01 12 6 -0.06 0.02 -0.01 0.00 0.03 0.01 0.02 0.01 0.01 13 1 0.07 0.01 0.09 -0.06 0.34 0.47 0.06 -0.35 -0.49 14 1 -0.01 0.07 0.09 0.07 -0.20 -0.25 -0.07 0.18 0.24 15 1 -0.14 -0.45 -0.36 -0.04 -0.19 -0.08 0.02 -0.01 0.05 16 1 0.07 0.20 0.13 0.00 -0.04 -0.02 0.01 -0.13 -0.06 25 26 27 A B A Frequencies -- 1484.1478 1511.4929 1614.3917 Red. masses -- 1.2420 1.3230 1.1717 Frc consts -- 1.6119 1.7808 1.7993 IR Inten -- 1.0463 1.4531 2.2880 Raman Activ -- 6.8548 3.4819 11.0891 Depolar (P) -- 0.4926 0.7500 0.1590 Depolar (U) -- 0.6601 0.8571 0.2743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.02 0.01 0.08 -0.08 -0.01 0.02 0.00 2 1 0.01 0.04 -0.06 -0.05 -0.57 0.24 0.17 -0.01 -0.07 3 6 -0.03 -0.01 0.03 -0.03 -0.01 -0.02 0.02 -0.04 0.06 4 6 0.02 0.00 -0.01 0.02 0.00 0.01 0.02 -0.01 0.01 5 1 -0.03 0.13 -0.15 -0.03 0.06 -0.04 0.02 0.10 -0.16 6 1 0.07 0.62 -0.20 -0.04 -0.24 0.12 -0.03 -0.16 -0.09 7 1 0.02 -0.01 0.04 0.01 -0.09 0.09 0.02 0.23 -0.34 8 1 -0.09 0.04 -0.06 0.06 -0.02 0.04 -0.40 0.19 -0.15 9 6 -0.02 0.00 -0.01 0.02 0.00 -0.01 -0.02 0.01 0.01 10 1 0.09 -0.04 -0.06 0.06 -0.02 -0.04 0.40 -0.19 -0.15 11 6 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.02 0.04 0.06 12 6 0.05 0.07 0.02 0.01 0.08 0.08 0.01 -0.02 0.00 13 1 0.03 -0.13 -0.15 -0.03 0.06 0.04 -0.02 -0.10 -0.16 14 1 -0.02 0.01 0.04 0.01 -0.09 -0.09 -0.02 -0.23 -0.34 15 1 -0.07 -0.62 -0.20 -0.04 -0.24 -0.12 0.03 0.16 -0.09 16 1 -0.01 -0.04 -0.06 -0.05 -0.57 -0.24 -0.17 0.01 -0.07 28 29 30 B B A Frequencies -- 1617.6881 1645.5744 1650.0088 Red. masses -- 1.1926 1.0836 1.1031 Frc consts -- 1.8388 1.7288 1.7695 IR Inten -- 3.0634 15.8096 1.3076 Raman Activ -- 16.5136 17.8197 12.1470 Depolar (P) -- 0.7500 0.7500 0.6452 Depolar (U) -- 0.8571 0.8571 0.7844 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.03 0.02 0.04 -0.03 0.01 0.05 2 1 -0.05 0.04 0.02 0.46 -0.12 -0.13 0.44 -0.13 -0.11 3 6 -0.02 0.05 -0.07 0.00 0.01 0.00 0.00 0.02 -0.01 4 6 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 5 1 -0.02 -0.11 0.18 -0.01 0.00 -0.02 -0.01 -0.05 0.04 6 1 0.03 0.11 -0.05 -0.06 -0.21 -0.45 -0.05 -0.14 -0.46 7 1 -0.03 -0.24 0.36 0.00 -0.02 0.02 -0.01 -0.08 0.10 8 1 0.42 -0.20 0.16 0.02 -0.01 0.01 0.13 -0.05 0.05 9 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 10 1 0.42 -0.20 -0.16 0.02 -0.01 -0.01 -0.13 0.05 0.05 11 6 -0.02 0.05 0.07 0.00 0.01 0.00 0.00 -0.02 -0.01 12 6 0.01 -0.02 -0.02 -0.03 0.02 -0.04 0.03 -0.01 0.05 13 1 -0.02 -0.11 -0.18 -0.01 0.00 0.02 0.01 0.05 0.04 14 1 -0.03 -0.24 -0.36 0.00 -0.02 -0.02 0.01 0.08 0.10 15 1 0.03 0.11 0.05 -0.06 -0.21 0.45 0.05 0.14 -0.46 16 1 -0.05 0.04 -0.02 0.46 -0.12 0.13 -0.44 0.13 -0.11 31 32 33 B A B Frequencies -- 1858.1658 1858.6693 3184.3026 Red. masses -- 4.0308 4.0963 1.0616 Frc consts -- 8.1998 8.3377 6.3424 IR Inten -- 8.7256 6.5721 15.8750 Raman Activ -- 12.3801 31.8348 44.2073 Depolar (P) -- 0.7500 0.0252 0.7500 Depolar (U) -- 0.8571 0.0492 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.01 0.02 -0.03 0.00 0.02 0.04 2 1 0.05 0.05 -0.06 0.02 0.06 -0.06 -0.25 -0.24 -0.54 3 6 0.10 -0.16 0.20 0.10 -0.16 0.20 0.00 0.00 0.00 4 6 -0.11 0.14 -0.17 -0.12 0.14 -0.17 0.00 0.00 0.00 5 1 0.14 0.13 -0.23 0.14 0.12 -0.22 0.00 0.00 0.00 6 1 -0.03 -0.09 0.07 -0.02 -0.06 0.10 0.30 -0.04 0.01 7 1 -0.17 -0.16 0.29 -0.17 -0.16 0.29 -0.01 0.00 0.00 8 1 0.33 -0.04 -0.04 0.33 -0.04 -0.05 0.00 0.00 0.00 9 6 -0.11 0.14 0.17 0.12 -0.14 -0.17 0.00 0.00 0.00 10 1 0.33 -0.04 0.04 -0.33 0.04 -0.05 0.00 0.00 0.00 11 6 0.10 -0.16 -0.20 -0.10 0.16 0.20 0.00 0.00 0.00 12 6 -0.01 0.02 0.02 0.01 -0.02 -0.03 0.00 0.02 -0.04 13 1 0.14 0.13 0.23 -0.14 -0.12 -0.22 0.00 0.00 0.00 14 1 -0.17 -0.16 -0.29 0.17 0.16 0.29 -0.01 0.00 0.00 15 1 -0.03 -0.09 -0.07 0.02 0.06 0.10 0.30 -0.04 -0.01 16 1 0.05 0.05 0.06 -0.02 -0.06 -0.06 -0.25 -0.24 0.54 34 35 36 A A B Frequencies -- 3197.9017 3224.9178 3241.2963 Red. masses -- 1.0594 1.1020 1.0987 Frc consts -- 6.3834 6.7524 6.8007 IR Inten -- 51.7322 7.0802 27.2749 Raman Activ -- 185.2809 103.9962 24.5502 Depolar (P) -- 0.0848 0.7467 0.7500 Depolar (U) -- 0.1564 0.8550 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.06 0.00 -0.03 -0.06 0.00 -0.02 2 1 0.23 0.22 0.48 0.14 0.15 0.34 0.10 0.11 0.24 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 -0.06 0.01 0.00 -0.11 0.02 0.01 6 1 -0.40 0.06 -0.01 0.57 -0.10 0.00 0.62 -0.11 0.00 7 1 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 6 -0.01 0.02 -0.04 0.06 0.00 -0.03 -0.06 0.00 0.02 13 1 0.01 0.00 0.00 0.06 -0.01 0.00 -0.11 0.02 -0.01 14 1 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 15 1 0.40 -0.06 -0.01 -0.57 0.10 0.00 0.62 -0.11 0.00 16 1 -0.23 -0.22 0.48 -0.14 -0.15 0.34 0.10 0.11 -0.24 37 38 39 A B B Frequencies -- 3303.1785 3304.8821 3316.4505 Red. masses -- 1.0702 1.0688 1.0853 Frc consts -- 6.8802 6.8780 7.0331 IR Inten -- 2.0864 37.2459 6.3893 Raman Activ -- 21.0933 20.7531 6.3434 Depolar (P) -- 0.5725 0.7500 0.7500 Depolar (U) -- 0.7282 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.01 0.03 0.01 0.01 0.03 0.01 0.01 0.03 3 6 -0.04 0.01 0.01 -0.04 0.01 0.01 -0.04 0.01 0.00 4 6 -0.01 0.02 -0.02 -0.01 0.02 -0.02 0.03 -0.02 0.02 5 1 0.53 -0.08 -0.05 0.50 -0.07 -0.05 0.45 -0.07 -0.04 6 1 0.04 0.00 0.00 0.09 -0.02 0.00 0.05 -0.01 0.00 7 1 0.29 -0.05 -0.02 0.31 -0.05 -0.02 -0.46 0.07 0.03 8 1 -0.17 -0.15 0.26 -0.18 -0.16 0.28 0.13 0.11 -0.20 9 6 0.01 -0.02 -0.02 -0.01 0.02 0.02 0.03 -0.02 -0.02 10 1 0.17 0.15 0.26 -0.18 -0.16 -0.28 0.13 0.11 0.20 11 6 0.04 -0.01 0.01 -0.04 0.01 -0.01 -0.04 0.01 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.53 0.08 -0.05 0.50 -0.07 0.05 0.45 -0.07 0.04 14 1 -0.29 0.05 -0.02 0.31 -0.05 0.02 -0.46 0.07 -0.03 15 1 -0.04 0.00 0.00 0.09 -0.02 0.00 0.05 -0.01 0.00 16 1 -0.01 -0.01 0.03 0.01 0.01 -0.03 0.01 0.01 -0.03 40 41 42 A A B Frequencies -- 3316.5624 3385.4822 3385.8651 Red. masses -- 1.0835 1.1138 1.1138 Frc consts -- 7.0222 7.5217 7.5232 IR Inten -- 2.6028 9.9786 32.0144 Raman Activ -- 224.2365 78.1539 48.4199 Depolar (P) -- 0.1378 0.5337 0.7500 Depolar (U) -- 0.2422 0.6959 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 4 6 -0.03 0.02 -0.02 0.05 0.01 -0.04 0.05 0.01 -0.04 5 1 -0.43 0.06 0.04 -0.11 0.02 0.01 -0.12 0.02 0.01 6 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 7 1 0.47 -0.08 -0.03 -0.42 0.07 0.02 -0.42 0.07 0.02 8 1 -0.14 -0.12 0.21 -0.25 -0.24 0.42 -0.25 -0.24 0.42 9 6 0.03 -0.02 -0.02 -0.05 -0.01 -0.04 0.05 0.01 0.04 10 1 0.14 0.12 0.21 0.25 0.24 0.42 -0.25 -0.24 -0.42 11 6 -0.04 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.43 -0.06 0.04 0.11 -0.02 0.01 -0.12 0.02 -0.01 14 1 -0.47 0.08 -0.03 0.42 -0.07 0.02 -0.42 0.07 -0.02 15 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 1 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.15990 825.360301011.67680 X 0.03798 0.00000 0.99928 Y 0.99928 0.00000 -0.03798 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27570 0.10494 0.08561 Rotational constants (GHZ): 5.74466 2.18661 1.78391 Zero-point vibrational energy 401604.5 (Joules/Mol) 95.98579 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.58 141.33 163.15 416.91 556.28 (Kelvin) 669.79 695.91 982.82 1049.27 1263.52 1336.62 1512.08 1543.09 1549.97 1594.65 1598.04 1667.46 1673.40 1699.22 1879.46 1980.14 1995.58 2106.44 2108.09 2135.36 2174.70 2322.75 2327.49 2367.61 2373.99 2673.48 2674.21 4581.50 4601.06 4639.93 4663.50 4752.53 4754.98 4771.63 4771.79 4870.95 4871.50 Zero-point correction= 0.152963 (Hartree/Particle) Thermal correction to Energy= 0.159873 Thermal correction to Enthalpy= 0.160817 Thermal correction to Gibbs Free Energy= 0.122191 Sum of electronic and zero-point Energies= -231.538704 Sum of electronic and thermal Energies= -231.531794 Sum of electronic and thermal Enthalpies= -231.530850 Sum of electronic and thermal Free Energies= -231.569476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.329 81.296 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.687 Vibrational 98.544 17.367 16.480 Vibration 1 0.597 1.972 4.341 Vibration 2 0.604 1.950 3.489 Vibration 3 0.607 1.938 3.210 Vibration 4 0.686 1.693 1.475 Vibration 5 0.755 1.499 1.013 Vibration 6 0.823 1.327 0.750 Vibration 7 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.625440D-56 -56.203814 -129.414065 Total V=0 0.142617D+15 14.154172 32.591186 Vib (Bot) 0.233429D-68 -68.631846 -158.030666 Vib (Bot) 1 0.324269D+01 0.510905 1.176402 Vib (Bot) 2 0.209001D+01 0.320148 0.737168 Vib (Bot) 3 0.180491D+01 0.256456 0.590511 Vib (Bot) 4 0.660044D+00 -0.180427 -0.415449 Vib (Bot) 5 0.465454D+00 -0.332123 -0.764742 Vib (Bot) 6 0.363692D+00 -0.439266 -1.011448 Vib (Bot) 7 0.344682D+00 -0.462581 -1.065132 Vib (V=0) 0.532280D+02 1.726140 3.974585 Vib (V=0) 1 0.378101D+01 0.577608 1.329991 Vib (V=0) 2 0.264899D+01 0.423080 0.974177 Vib (V=0) 3 0.237289D+01 0.375277 0.864107 Vib (V=0) 4 0.132804D+01 0.123213 0.283708 Vib (V=0) 5 0.118312D+01 0.073027 0.168152 Vib (V=0) 6 0.111828D+01 0.048551 0.111793 Vib (V=0) 7 0.110729D+01 0.044263 0.101919 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.916715D+05 4.962234 11.425967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009267 -0.000004944 0.000002034 2 1 -0.000004072 0.000001326 0.000000556 3 6 -0.000014619 0.000007099 -0.000002985 4 6 -0.000005297 -0.000006970 0.000000125 5 1 0.000003529 -0.000002595 -0.000001129 6 1 -0.000001418 0.000001255 0.000002359 7 1 0.000002303 0.000001717 0.000001496 8 1 0.000002848 0.000003112 -0.000000020 9 6 0.000005297 -0.000006970 -0.000000125 10 1 -0.000002848 0.000003112 0.000000020 11 6 0.000014619 0.000007098 0.000002985 12 6 -0.000009267 -0.000004944 -0.000002034 13 1 -0.000003529 -0.000002595 0.000001129 14 1 -0.000002303 0.000001717 -0.000001496 15 1 0.000001418 0.000001255 -0.000002359 16 1 0.000004072 0.000001326 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014619 RMS 0.000004746 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010279 RMS 0.000003236 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00162 0.00209 0.00348 0.02404 0.02462 Eigenvalues --- 0.03666 0.03731 0.04755 0.05155 0.05163 Eigenvalues --- 0.05230 0.05245 0.05293 0.08768 0.09644 Eigenvalues --- 0.12646 0.12735 0.12938 0.13487 0.14047 Eigenvalues --- 0.14487 0.15717 0.16041 0.19304 0.20062 Eigenvalues --- 0.22581 0.24560 0.29870 0.33081 0.33099 Eigenvalues --- 0.36335 0.36336 0.37264 0.37522 0.38898 Eigenvalues --- 0.38925 0.39522 0.39528 0.39969 0.39980 Eigenvalues --- 0.74335 0.74429 Angle between quadratic step and forces= 47.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.51D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R2 2.85025 0.00001 0.00000 0.00003 0.00003 2.85028 R3 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R4 2.93063 0.00001 0.00000 0.00000 0.00000 2.93062 R5 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R6 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R7 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R8 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R11 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R12 2.85025 0.00001 0.00000 0.00003 0.00003 2.85028 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R15 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A1 1.90755 -0.00001 0.00000 -0.00004 -0.00004 1.90751 A2 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 A3 1.89175 0.00000 0.00000 0.00001 0.00001 1.89176 A4 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91956 A5 1.95548 0.00001 0.00000 0.00004 0.00004 1.95551 A6 1.91201 0.00000 0.00000 0.00001 0.00001 1.91201 A7 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A8 2.01272 -0.00001 0.00000 -0.00003 -0.00003 2.01268 A9 2.08924 0.00000 0.00000 0.00002 0.00002 2.08927 A10 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A11 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A13 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A14 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A15 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A16 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A17 2.08924 0.00000 0.00000 0.00002 0.00002 2.08927 A18 2.01272 -0.00001 0.00000 -0.00003 -0.00003 2.01268 A19 1.95548 0.00001 0.00000 0.00004 0.00004 1.95551 A20 1.91201 0.00000 0.00000 0.00001 0.00001 1.91201 A21 1.89175 0.00000 0.00000 0.00001 0.00001 1.89176 A22 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91956 A23 1.90755 -0.00001 0.00000 -0.00004 -0.00004 1.90751 A24 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 D1 -2.02302 0.00000 0.00000 0.00003 0.00003 -2.02299 D2 1.11779 0.00000 0.00000 0.00006 0.00006 1.11785 D3 0.03208 0.00000 0.00000 -0.00001 -0.00001 0.03207 D4 -3.11029 0.00000 0.00000 0.00002 0.00002 -3.11027 D5 2.16308 0.00000 0.00000 0.00001 0.00001 2.16310 D6 -0.97929 0.00000 0.00000 0.00005 0.00005 -0.97924 D7 3.05695 0.00000 0.00000 -0.00002 -0.00002 3.05694 D8 -1.09091 0.00000 0.00000 -0.00001 -0.00001 -1.09092 D9 0.95069 0.00000 0.00000 0.00000 0.00000 0.95069 D10 -1.11997 0.00000 0.00000 -0.00003 -0.00003 -1.12000 D11 1.01535 0.00000 0.00000 -0.00003 -0.00003 1.01532 D12 3.05695 0.00000 0.00000 -0.00002 -0.00002 3.05694 D13 1.01535 0.00000 0.00000 -0.00003 -0.00003 1.01532 D14 -3.13252 0.00000 0.00000 -0.00002 -0.00002 -3.13254 D15 -1.09091 0.00000 0.00000 -0.00001 -0.00001 -1.09092 D16 -0.00570 0.00000 0.00000 -0.00003 -0.00003 -0.00573 D17 3.13879 0.00000 0.00000 0.00008 0.00008 3.13886 D18 3.13670 0.00000 0.00000 -0.00007 -0.00007 3.13664 D19 -0.00199 0.00000 0.00000 0.00004 0.00004 -0.00195 D20 3.13879 0.00000 0.00000 0.00008 0.00008 3.13886 D21 -0.00199 0.00000 0.00000 0.00004 0.00004 -0.00195 D22 -0.00570 0.00000 0.00000 -0.00003 -0.00003 -0.00573 D23 3.13670 0.00000 0.00000 -0.00007 -0.00007 3.13664 D24 2.16308 0.00000 0.00000 0.00001 0.00001 2.16310 D25 0.03208 0.00000 0.00000 -0.00001 -0.00001 0.03207 D26 -2.02302 0.00000 0.00000 0.00003 0.00003 -2.02299 D27 -0.97929 0.00000 0.00000 0.00005 0.00005 -0.97924 D28 -3.11029 0.00000 0.00000 0.00002 0.00002 -3.11027 D29 1.11779 0.00000 0.00000 0.00006 0.00006 1.11785 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000167 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-2.173908D-09 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) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0849 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5508 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3157 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0768 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.0746 -DE/DX = 0.0 ! ! R12 R(11,12) 1.5083 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0768 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(12,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.2943 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.4615 -DE/DX = 0.0 ! ! A3 A(2,1,12) 108.389 -DE/DX = 0.0 ! ! A4 A(3,1,6) 109.9836 -DE/DX = 0.0 ! ! A5 A(3,1,12) 112.0405 -DE/DX = 0.0 ! ! A6 A(6,1,12) 109.5498 -DE/DX = 0.0 ! ! A7 A(1,3,4) 124.9751 -DE/DX = 0.0 ! ! A8 A(1,3,5) 115.3201 -DE/DX = 0.0 ! ! A9 A(4,3,5) 119.7048 -DE/DX = 0.0 ! ! A10 A(3,4,7) 121.8623 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.8382 -DE/DX = 0.0 ! ! A12 A(7,4,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(10,9,11) 121.8382 -DE/DX = 0.0 ! ! A14 A(10,9,14) 116.2993 -DE/DX = 0.0 ! ! A15 A(11,9,14) 121.8623 -DE/DX = 0.0 ! ! A16 A(9,11,12) 124.9751 -DE/DX = 0.0 ! ! A17 A(9,11,13) 119.7048 -DE/DX = 0.0 ! ! A18 A(12,11,13) 115.3201 -DE/DX = 0.0 ! ! A19 A(1,12,11) 112.0405 -DE/DX = 0.0 ! ! A20 A(1,12,15) 109.5498 -DE/DX = 0.0 ! ! A21 A(1,12,16) 108.389 -DE/DX = 0.0 ! ! A22 A(11,12,15) 109.9836 -DE/DX = 0.0 ! ! A23 A(11,12,16) 109.2943 -DE/DX = 0.0 ! ! A24 A(15,12,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -115.9105 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 64.0448 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 1.8382 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -178.2065 -DE/DX = 0.0 ! ! D5 D(12,1,3,4) 123.9356 -DE/DX = 0.0 ! ! D6 D(12,1,3,5) -56.1091 -DE/DX = 0.0 ! ! D7 D(2,1,12,11) 175.1506 -DE/DX = 0.0 ! ! D8 D(2,1,12,15) -62.5047 -DE/DX = 0.0 ! ! D9 D(2,1,12,16) 54.4705 -DE/DX = 0.0 ! ! D10 D(3,1,12,11) -64.1694 -DE/DX = 0.0 ! ! D11 D(3,1,12,15) 58.1754 -DE/DX = 0.0 ! ! D12 D(3,1,12,16) 175.1506 -DE/DX = 0.0 ! ! D13 D(6,1,12,11) 58.1754 -DE/DX = 0.0 ! ! D14 D(6,1,12,15) -179.4799 -DE/DX = 0.0 ! ! D15 D(6,1,12,16) -62.5047 -DE/DX = 0.0 ! ! D16 D(1,3,4,7) -0.3267 -DE/DX = 0.0 ! ! D17 D(1,3,4,8) 179.8392 -DE/DX = 0.0 ! ! D18 D(5,3,4,7) 179.7198 -DE/DX = 0.0 ! ! D19 D(5,3,4,8) -0.1143 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) 179.8392 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) -0.1143 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) -0.3267 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) 179.7198 -DE/DX = 0.0 ! ! D24 D(9,11,12,1) 123.9356 -DE/DX = 0.0 ! ! D25 D(9,11,12,15) 1.8382 -DE/DX = 0.0 ! ! D26 D(9,11,12,16) -115.9105 -DE/DX = 0.0 ! ! D27 D(13,11,12,1) -56.1091 -DE/DX = 0.0 ! ! D28 D(13,11,12,15) -178.2065 -DE/DX = 0.0 ! ! D29 D(13,11,12,16) 64.0448 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RHF|3-21G|C6H10|LMK112|22-Jan-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-0.7317015207,-1.0741684171,-0.2566731029|H,- 1.2115264023,-1.9912677528,0.0752506984|C,-1.5116089552,0.1103620361,0 .25671734|C,-2.1374167052,0.9863849698,-0.4995299187|H,-1.5374244574,0 .2154212511,1.3280968378|H,-0.7358592588,-1.0788089551,-1.3416019064|H ,-2.1306917305,0.917389711,-1.5718836445|H,-2.6808266821,1.8111276055, -0.0794791199|C,2.1374246797,0.9863678034,0.4995296896|H,2.6808413253, 1.8111059472,0.0794786986|C,1.5116098463,0.1103497536,-0.256717365|C,0 .731692834,-1.0741742737,0.256673354|H,1.537426198,0.2154085102,-1.328 0968873|H,2.1306991471,0.9173728488,1.5718834315|H,0.7358505346,-1.078 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 22 15:38:30 2015.