Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9632. 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 07-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC normal minimisation .chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- IRC normal minimisation ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.2645 1.52138 -0.07662 H -1.3362 1.62675 -0.10914 C 0.2687 0.72826 1.08974 H 1.35324 0.71403 1.06624 H -0.03231 1.20677 2.01789 C 0.47289 2.06243 -1.02262 H 0.03736 2.61355 -1.83418 H 1.54419 1.97397 -1.0277 C 0.2645 -1.52138 -0.07662 H 1.3362 -1.62675 -0.10914 C -0.47289 -2.06243 -1.02262 H -1.54419 -1.97397 -1.0277 H -0.03736 -2.61355 -1.83418 C -0.2687 -0.72826 1.08974 H 0.03231 -1.20677 2.01789 H -1.35324 -0.71403 1.06624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.5079 estimate D2E/DX2 ! ! R3 R(1,6) 1.3158 estimate D2E/DX2 ! ! R4 R(3,4) 1.0849 estimate D2E/DX2 ! ! R5 R(3,5) 1.0868 estimate D2E/DX2 ! ! R6 R(3,14) 1.5525 estimate D2E/DX2 ! ! R7 R(6,7) 1.0733 estimate D2E/DX2 ! ! R8 R(6,8) 1.075 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.3158 estimate D2E/DX2 ! ! R11 R(9,14) 1.5079 estimate D2E/DX2 ! ! R12 R(11,12) 1.075 estimate D2E/DX2 ! ! R13 R(11,13) 1.0733 estimate D2E/DX2 ! ! R14 R(14,15) 1.0868 estimate D2E/DX2 ! ! R15 R(14,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.2485 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.7052 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0448 estimate D2E/DX2 ! ! A4 A(1,3,4) 110.0987 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.3342 estimate D2E/DX2 ! ! A6 A(1,3,14) 111.781 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.5275 estimate D2E/DX2 ! ! A8 A(4,3,14) 109.4957 estimate D2E/DX2 ! ! A9 A(5,3,14) 108.4945 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.8254 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.8742 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.3001 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.7052 estimate D2E/DX2 ! ! A14 A(10,9,14) 115.2485 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0448 estimate D2E/DX2 ! ! A16 A(9,11,12) 121.8742 estimate D2E/DX2 ! ! A17 A(9,11,13) 121.8253 estimate D2E/DX2 ! ! A18 A(12,11,13) 116.3001 estimate D2E/DX2 ! ! A19 A(3,14,9) 111.781 estimate D2E/DX2 ! ! A20 A(3,14,15) 108.4945 estimate D2E/DX2 ! ! A21 A(3,14,16) 109.4957 estimate D2E/DX2 ! ! A22 A(9,14,15) 109.3342 estimate D2E/DX2 ! ! A23 A(9,14,16) 110.0987 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5275 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -177.3537 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -59.4329 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 60.714 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 3.0959 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 121.0167 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -118.8364 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 0.1322 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -179.633 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 179.664 estimate D2E/DX2 ! ! D10 D(3,1,6,8) -0.1012 estimate D2E/DX2 ! ! D11 D(1,3,14,9) 67.1899 estimate D2E/DX2 ! ! D12 D(1,3,14,15) -172.1726 estimate D2E/DX2 ! ! D13 D(1,3,14,16) -55.0884 estimate D2E/DX2 ! ! D14 D(4,3,14,9) -55.0884 estimate D2E/DX2 ! ! D15 D(4,3,14,15) 65.5491 estimate D2E/DX2 ! ! D16 D(4,3,14,16) -177.3667 estimate D2E/DX2 ! ! D17 D(5,3,14,9) -172.1726 estimate D2E/DX2 ! ! D18 D(5,3,14,15) -51.5351 estimate D2E/DX2 ! ! D19 D(5,3,14,16) 65.5491 estimate D2E/DX2 ! ! D20 D(10,9,11,12) -179.633 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) 179.664 estimate D2E/DX2 ! ! D24 D(10,9,14,3) 60.714 estimate D2E/DX2 ! ! D25 D(10,9,14,15) -59.4329 estimate D2E/DX2 ! ! D26 D(10,9,14,16) -177.3537 estimate D2E/DX2 ! ! D27 D(11,9,14,3) -118.8364 estimate D2E/DX2 ! ! D28 D(11,9,14,15) 121.0167 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 3.0959 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 -0.264503 1.521377 -0.076618 2 1 0 -1.336204 1.626746 -0.109144 3 6 0 0.268699 0.728257 1.089741 4 1 0 1.353238 0.714028 1.066242 5 1 0 -0.032310 1.206768 2.017892 6 6 0 0.472888 2.062425 -1.022623 7 1 0 0.037358 2.613551 -1.834176 8 1 0 1.544189 1.973974 -1.027699 9 6 0 0.264503 -1.521377 -0.076618 10 1 0 1.336204 -1.626746 -0.109144 11 6 0 -0.472888 -2.062425 -1.022623 12 1 0 -1.544189 -1.973974 -1.027699 13 1 0 -0.037357 -2.613551 -1.834176 14 6 0 -0.268699 -0.728257 1.089741 15 1 0 0.032310 -1.206768 2.017892 16 1 0 -1.353238 -0.714028 1.066242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507892 2.195523 0.000000 4 H 2.138931 3.073709 1.084887 0.000000 5 H 2.130696 2.529981 1.086758 1.751620 0.000000 6 C 1.315828 2.072938 2.506747 2.637527 3.198766 7 H 2.091166 2.415821 3.486709 3.708389 4.101502 8 H 2.093028 3.043185 2.768075 2.451227 3.514197 9 C 3.088398 3.531855 2.534021 2.736514 3.452223 10 H 3.531855 4.210341 2.850076 2.619360 3.798146 11 C 3.712410 3.897402 3.577700 3.925148 4.486253 12 H 3.841826 3.721852 3.882289 4.472698 4.656020 13 H 4.498693 4.758451 4.450915 4.628062 5.425246 14 C 2.534021 2.850076 1.552491 2.170580 2.159089 15 H 3.452223 3.798146 2.159089 2.517925 2.414401 16 H 2.736514 2.619360 2.170580 3.060124 2.517925 6 7 8 9 10 6 C 0.000000 7 H 1.073333 0.000000 8 H 1.074958 1.824830 0.000000 9 C 3.712410 4.498693 3.841826 0.000000 10 H 3.897402 4.758451 3.721852 1.077360 0.000000 11 C 4.231888 4.773230 4.512332 1.315828 2.072938 12 H 4.512332 4.919053 5.012422 2.093028 3.043185 13 H 4.773229 5.227636 4.919053 2.091166 2.415821 14 C 3.577700 4.450915 3.882289 1.507892 2.195523 15 H 4.486253 5.425246 4.656020 2.130696 2.529981 16 H 3.925148 4.628063 4.472698 2.138931 3.073709 11 12 13 14 15 11 C 0.000000 12 H 1.074958 0.000000 13 H 1.073334 1.824831 0.000000 14 C 2.506747 2.768075 3.486710 0.000000 15 H 3.198766 3.514197 4.101502 1.086758 0.000000 16 H 2.637527 2.451227 3.708390 1.084887 1.751620 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 -0.267340 1.520881 -0.079058 2 1 0 -1.339236 1.624251 -0.111584 3 6 0 0.267340 0.728757 1.087301 4 1 0 1.351904 0.716551 1.063802 5 1 0 -0.034561 1.206706 2.015452 6 6 0 0.469040 2.063303 -1.025063 7 1 0 0.032483 2.613616 -1.836616 8 1 0 1.540504 1.976851 -1.030139 9 6 0 0.267340 -1.520881 -0.079058 10 1 0 1.339236 -1.624251 -0.111584 11 6 0 -0.469040 -2.063303 -1.025063 12 1 0 -1.540504 -1.976851 -1.030139 13 1 0 -0.032483 -2.613616 -1.836616 14 6 0 -0.267340 -0.728757 1.087301 15 1 0 0.034561 -1.206706 2.015452 16 1 0 -1.351904 -0.716551 1.063802 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5327309 2.2747966 1.8233753 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 219.2353401489 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578871 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 2.27659 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267896 0.398271 0.268844 -0.049950 -0.048455 0.548312 2 H 0.398271 0.462423 -0.041344 0.002264 -0.000441 -0.040426 3 C 0.268844 -0.041344 5.459646 0.391173 0.387636 -0.078620 4 H -0.049950 0.002264 0.391173 0.500305 -0.023300 0.001887 5 H -0.048455 -0.000441 0.387636 -0.023300 0.504488 0.000915 6 C 0.548312 -0.040426 -0.078620 0.001887 0.000915 5.185862 7 H -0.051179 -0.002170 0.002621 0.000054 -0.000063 0.396277 8 H -0.054759 0.002328 -0.002003 0.002350 0.000067 0.399826 9 C 0.001075 0.000144 -0.091708 -0.001501 0.003914 0.000818 10 H 0.000144 0.000013 -0.000211 0.001932 -0.000032 0.000025 11 C 0.000818 0.000025 0.000742 0.000118 -0.000048 -0.000011 12 H 0.000060 0.000032 -0.000006 0.000006 0.000000 0.000002 13 H 0.000007 0.000000 -0.000071 0.000000 0.000001 0.000009 14 C -0.091708 -0.000211 0.246645 -0.041275 -0.044728 0.000742 15 H 0.003914 -0.000032 -0.044728 -0.000989 -0.001539 -0.000048 16 H -0.001501 0.001932 -0.041275 0.002894 -0.000989 0.000118 7 8 9 10 11 12 1 C -0.051179 -0.054759 0.001075 0.000144 0.000818 0.000060 2 H -0.002170 0.002328 0.000144 0.000013 0.000025 0.000032 3 C 0.002621 -0.002003 -0.091708 -0.000211 0.000742 -0.000006 4 H 0.000054 0.002350 -0.001501 0.001932 0.000118 0.000006 5 H -0.000063 0.000067 0.003914 -0.000032 -0.000048 0.000000 6 C 0.396277 0.399826 0.000818 0.000025 -0.000011 0.000002 7 H 0.467699 -0.021811 0.000007 0.000000 0.000009 0.000000 8 H -0.021811 0.471516 0.000060 0.000032 0.000002 0.000000 9 C 0.000007 0.000060 5.267896 0.398271 0.548312 -0.054759 10 H 0.000000 0.000032 0.398271 0.462423 -0.040426 0.002328 11 C 0.000009 0.000002 0.548312 -0.040426 5.185862 0.399826 12 H 0.000000 0.000000 -0.054759 0.002328 0.399826 0.471516 13 H 0.000000 0.000000 -0.051179 -0.002170 0.396277 -0.021811 14 C -0.000071 -0.000006 0.268844 -0.041344 -0.078620 -0.002003 15 H 0.000001 0.000000 -0.048455 -0.000441 0.000915 0.000067 16 H 0.000000 0.000006 -0.049950 0.002264 0.001887 0.002350 13 14 15 16 1 C 0.000007 -0.091708 0.003914 -0.001501 2 H 0.000000 -0.000211 -0.000032 0.001932 3 C -0.000071 0.246645 -0.044728 -0.041275 4 H 0.000000 -0.041275 -0.000989 0.002894 5 H 0.000001 -0.044728 -0.001539 -0.000989 6 C 0.000009 0.000742 -0.000048 0.000118 7 H 0.000000 -0.000071 0.000001 0.000000 8 H 0.000000 -0.000006 0.000000 0.000006 9 C -0.051179 0.268844 -0.048455 -0.049950 10 H -0.002170 -0.041344 -0.000441 0.002264 11 C 0.396277 -0.078620 0.000915 0.001887 12 H -0.021811 -0.002003 0.000067 0.002350 13 H 0.467699 0.002621 -0.000063 0.000054 14 C 0.002621 5.459646 0.387636 0.391173 15 H -0.000063 0.387636 0.504488 -0.023300 16 H 0.000054 0.391173 -0.023300 0.500305 Mulliken charges: 1 1 C -0.191789 2 H 0.217192 3 C -0.457340 4 H 0.214034 5 H 0.222575 6 C -0.415689 7 H 0.208625 8 H 0.202393 9 C -0.191789 10 H 0.217192 11 C -0.415689 12 H 0.202393 13 H 0.208625 14 C -0.457340 15 H 0.222575 16 H 0.214034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025403 3 C -0.020731 6 C -0.004672 9 C 0.025403 11 C -0.004672 14 C -0.020731 Electronic spatial extent (au): = 723.7034 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= -36.3293 YY= -41.9394 ZZ= -38.1960 XY= -0.6270 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4923 YY= -3.1178 ZZ= 0.6255 XY= -0.6270 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8841 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0916 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.5663 XYZ= -0.9779 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.6335 YYYY= -679.1149 ZZZZ= -258.7989 XXXY= -30.4179 XXXZ= 0.0000 YYYX= -40.2544 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.8878 XXZZ= -63.1806 YYZZ= -131.5686 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.9974 N-N= 2.192353401489D+02 E-N=-9.767319621268D+02 KE= 2.312753266420D+02 Symmetry A KE= 1.166859209907D+02 Symmetry B KE= 1.145894056513D+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 0.000101666 0.000154367 -0.000371491 2 1 0.000328046 -0.000031148 -0.000063887 3 6 -0.000031434 0.000017473 0.000000059 4 1 -0.000039649 0.000009435 0.000001675 5 1 -0.000000594 -0.000015065 -0.000029632 6 6 0.000026961 0.000026706 0.000379347 7 1 0.000029122 0.000012225 0.000007752 8 1 -0.000339691 0.000042577 0.000076177 9 6 -0.000101665 -0.000154367 -0.000371491 10 1 -0.000328046 0.000031148 -0.000063887 11 6 -0.000026961 -0.000026706 0.000379347 12 1 0.000339691 -0.000042577 0.000076177 13 1 -0.000029122 -0.000012225 0.000007752 14 6 0.000031434 -0.000017473 0.000000059 15 1 0.000000594 0.000015065 -0.000029632 16 1 0.000039649 -0.000009435 0.000001675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379347 RMS 0.000152521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772393 RMS 0.000213867 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 --- 0.62982 0.62982 RFO step: Lambda=-5.22904230D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02650278 RMS(Int)= 0.00022587 Iteration 2 RMS(Cart)= 0.00033078 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 7.25D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R2 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R3 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R4 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R5 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R6 2.93378 0.00023 0.00000 0.00083 0.00083 2.93462 R7 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R8 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R9 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R11 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R12 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R13 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R14 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R15 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 A1 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A2 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A3 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A4 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A5 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A6 1.95095 0.00077 0.00000 0.00386 0.00385 1.95480 A7 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A8 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A9 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A10 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A11 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A12 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A13 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A14 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A15 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A16 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A17 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A18 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A19 1.95095 0.00077 0.00000 0.00386 0.00385 1.95480 A20 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A21 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A22 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A23 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 -3.09541 0.00005 0.00000 -0.01451 -0.01451 -3.10991 D2 -1.03730 -0.00011 0.00000 -0.01636 -0.01636 -1.05366 D3 1.05966 -0.00016 0.00000 -0.01756 -0.01756 1.04209 D4 0.05403 -0.00006 0.00000 -0.02081 -0.02081 0.03322 D5 2.11214 -0.00022 0.00000 -0.02266 -0.02266 2.08948 D6 -2.07409 -0.00027 0.00000 -0.02387 -0.02387 -2.09795 D7 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D8 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13987 D9 3.13573 0.00007 0.00000 0.00372 0.00372 3.13945 D10 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D11 1.17268 -0.00001 0.00000 -0.01510 -0.01509 1.15759 D12 -3.00498 0.00003 0.00000 -0.01553 -0.01553 -3.02051 D13 -0.96147 -0.00009 0.00000 -0.01730 -0.01730 -0.97878 D14 -0.96147 -0.00009 0.00000 -0.01730 -0.01730 -0.97878 D15 1.14405 -0.00006 0.00000 -0.01774 -0.01774 1.12631 D16 -3.09563 -0.00018 0.00000 -0.01951 -0.01951 -3.11514 D17 -3.00498 0.00003 0.00000 -0.01553 -0.01553 -3.02051 D18 -0.89946 0.00006 0.00000 -0.01597 -0.01597 -0.91543 D19 1.14405 -0.00006 0.00000 -0.01774 -0.01774 1.12631 D20 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13987 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 3.13573 0.00007 0.00000 0.00372 0.00372 3.13945 D24 1.05966 -0.00016 0.00000 -0.01756 -0.01756 1.04209 D25 -1.03730 -0.00011 0.00000 -0.01636 -0.01636 -1.05366 D26 -3.09541 0.00005 0.00000 -0.01451 -0.01451 -3.10991 D27 -2.07409 -0.00027 0.00000 -0.02387 -0.02387 -2.09795 D28 2.11214 -0.00022 0.00000 -0.02266 -0.02266 2.08948 D29 0.05403 -0.00006 0.00000 -0.02081 -0.02081 0.03322 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082282 0.001800 NO RMS Displacement 0.026440 0.001200 NO Predicted change in Energy=-2.634183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259041 1.522225 -0.086804 2 1 0 -1.330987 1.611697 -0.137827 3 6 0 0.265974 0.729492 1.083599 4 1 0 1.350677 0.720152 1.070079 5 1 0 -0.044990 1.207173 2.008835 6 6 0 0.486635 2.086224 -1.012148 7 1 0 0.057689 2.638735 -1.826240 8 1 0 1.558776 2.017516 -0.995877 9 6 0 0.259041 -1.522225 -0.086804 10 1 0 1.330987 -1.611697 -0.137827 11 6 0 -0.486635 -2.086224 -1.012148 12 1 0 -1.558776 -2.017516 -0.995877 13 1 0 -0.057688 -2.638735 -1.826240 14 6 0 -0.265974 -0.729491 1.083599 15 1 0 0.044989 -1.207173 2.008835 16 1 0 -1.350677 -0.720152 1.070078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076882 0.000000 3 C 1.507949 2.195553 0.000000 4 H 2.138432 3.073306 1.084827 0.000000 5 H 2.129972 2.534874 1.086710 1.751096 0.000000 6 C 1.315443 2.072043 2.506306 2.635980 3.190877 7 H 2.091064 2.415360 3.486511 3.706945 4.094840 8 H 2.091934 3.041656 2.766689 2.448394 3.501002 9 C 3.088216 3.514578 2.537739 2.749236 3.454526 10 H 3.514578 4.180476 2.847332 2.626204 3.800987 11 C 3.732152 3.892556 3.589823 3.948054 4.490864 12 H 3.878851 3.736218 3.898716 4.497546 4.660307 13 H 4.514395 4.747442 4.462832 4.653416 5.431295 14 C 2.537739 2.847332 1.552933 2.171454 2.157676 15 H 3.454526 3.800987 2.157676 2.510113 2.416022 16 H 2.749236 2.626204 2.171454 3.061338 2.510113 6 7 8 9 10 6 C 0.000000 7 H 1.073317 0.000000 8 H 1.074463 1.824467 0.000000 9 C 3.732152 4.514395 3.878851 0.000000 10 H 3.892556 4.747442 3.736218 1.076882 0.000000 11 C 4.284458 4.825378 4.585265 1.315443 2.072043 12 H 4.585265 4.998313 5.099080 2.091934 3.041656 13 H 4.825378 5.278731 4.998313 2.091064 2.415360 14 C 3.589823 4.462832 3.898716 1.507949 2.195553 15 H 4.490864 5.431295 4.660307 2.129972 2.534874 16 H 3.948054 4.653416 4.497546 2.138432 3.073306 11 12 13 14 15 11 C 0.000000 12 H 1.074463 0.000000 13 H 1.073317 1.824467 0.000000 14 C 2.506306 2.766689 3.486511 0.000000 15 H 3.190877 3.501002 4.094840 1.086710 0.000000 16 H 2.635980 2.448394 3.706945 1.084827 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 -0.263727 1.521420 -0.087972 2 1 0 -1.335943 1.607592 -0.138994 3 6 0 0.263727 0.730307 1.082432 4 1 0 1.348453 0.724307 1.068911 5 1 0 -0.048706 1.207029 2.007668 6 6 0 0.480210 2.087712 -1.013316 7 1 0 0.049564 2.638900 -1.827407 8 1 0 1.552557 2.022306 -0.997045 9 6 0 0.263727 -1.521420 -0.087972 10 1 0 1.335943 -1.607592 -0.138994 11 6 0 -0.480210 -2.087712 -1.013316 12 1 0 -1.552557 -2.022306 -0.997045 13 1 0 -0.049564 -2.638900 -1.827407 14 6 0 -0.263727 -0.730307 1.082432 15 1 0 0.048706 -1.207029 2.007668 16 1 0 -1.348453 -0.724307 1.068911 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5983524 2.2416887 1.8083336 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 219.0089336692 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC normal minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000269 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691618511 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 -0.000128060 -0.000056769 0.000115193 2 1 -0.000029278 -0.000208612 -0.000138919 3 6 -0.000123154 -0.000300507 -0.000002144 4 1 0.000023286 -0.000115030 -0.000047501 5 1 0.000017515 0.000057625 0.000066657 6 6 0.000105753 0.000223775 0.000047078 7 1 0.000005673 0.000017689 0.000027922 8 1 0.000060117 -0.000065156 -0.000068284 9 6 0.000128060 0.000056769 0.000115193 10 1 0.000029278 0.000208612 -0.000138919 11 6 -0.000105753 -0.000223775 0.000047078 12 1 -0.000060117 0.000065156 -0.000068284 13 1 -0.000005673 -0.000017689 0.000027922 14 6 0.000123154 0.000300507 -0.000002144 15 1 -0.000017515 -0.000057625 0.000066657 16 1 -0.000023286 0.000115030 -0.000047501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300507 RMS 0.000112410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443287 RMS 0.000085276 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= -3.96D-05 DEPred=-2.63D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5682D-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 0.23476 0.29578 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36419 0.36610 0.36811 0.36812 0.38605 Eigenvalues --- 0.62982 0.65788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.81777832D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04717 -1.04717 Iteration 1 RMS(Cart)= 0.05560104 RMS(Int)= 0.00120724 Iteration 2 RMS(Cart)= 0.00165612 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 3.42D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R2 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R3 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R4 2.05003 0.00002 -0.00012 0.00016 0.00005 2.05007 R5 2.05359 0.00008 -0.00009 0.00046 0.00037 2.05395 R6 2.93462 -0.00044 0.00087 -0.00345 -0.00257 2.93204 R7 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R8 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R9 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R10 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R11 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R12 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R13 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R14 2.05359 0.00008 -0.00009 0.00046 0.00037 2.05395 R15 2.05003 0.00002 -0.00012 0.00016 0.00005 2.05007 A1 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A2 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A3 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A4 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A5 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A6 1.95480 0.00003 0.00404 -0.00044 0.00359 1.95839 A7 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A8 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A9 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88856 A10 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A11 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A12 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A13 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A14 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A15 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A16 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A17 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A18 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A19 1.95480 0.00003 0.00404 -0.00044 0.00359 1.95839 A20 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88856 A21 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A22 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A23 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A24 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 D1 -3.10991 -0.00013 -0.01519 -0.03099 -0.04618 3.12709 D2 -1.05366 -0.00009 -0.01713 -0.02973 -0.04687 -1.10053 D3 1.04209 -0.00011 -0.01839 -0.02939 -0.04778 0.99431 D4 0.03322 -0.00011 -0.02179 -0.02772 -0.04952 -0.01629 D5 2.08948 -0.00008 -0.02373 -0.02647 -0.05020 2.03927 D6 -2.09795 -0.00009 -0.02499 -0.02613 -0.05112 -2.14907 D7 -0.00053 0.00004 -0.00298 0.00329 0.00032 -0.00021 D8 -3.13987 0.00009 -0.00491 0.00685 0.00194 -3.13793 D9 3.13945 0.00002 0.00390 -0.00011 0.00379 -3.13994 D10 0.00011 0.00007 0.00197 0.00345 0.00541 0.00553 D11 1.15759 -0.00006 -0.01580 -0.02524 -0.04104 1.11656 D12 -3.02051 -0.00003 -0.01627 -0.02411 -0.04037 -3.06089 D13 -0.97878 -0.00004 -0.01812 -0.02389 -0.04200 -1.02078 D14 -0.97878 -0.00004 -0.01812 -0.02389 -0.04200 -1.02078 D15 1.12631 -0.00001 -0.01858 -0.02276 -0.04134 1.08496 D16 -3.11514 -0.00002 -0.02043 -0.02254 -0.04297 3.12507 D17 -3.02051 -0.00003 -0.01627 -0.02411 -0.04037 -3.06089 D18 -0.91543 0.00000 -0.01673 -0.02298 -0.03971 -0.95515 D19 1.12631 -0.00001 -0.01858 -0.02276 -0.04134 1.08496 D20 -3.13987 0.00009 -0.00491 0.00685 0.00194 -3.13793 D21 -0.00053 0.00004 -0.00298 0.00329 0.00032 -0.00021 D22 0.00011 0.00007 0.00197 0.00345 0.00541 0.00553 D23 3.13945 0.00002 0.00390 -0.00011 0.00379 -3.13994 D24 1.04209 -0.00011 -0.01839 -0.02939 -0.04778 0.99431 D25 -1.05366 -0.00009 -0.01713 -0.02973 -0.04687 -1.10053 D26 -3.10991 -0.00013 -0.01519 -0.03099 -0.04618 3.12709 D27 -2.09795 -0.00009 -0.02499 -0.02613 -0.05112 -2.14907 D28 2.08948 -0.00008 -0.02373 -0.02647 -0.05020 2.03927 D29 0.03322 -0.00011 -0.02179 -0.02772 -0.04952 -0.01629 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158340 0.001800 NO RMS Displacement 0.055328 0.001200 NO Predicted change in Energy=-3.707342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246099 1.515662 -0.108765 2 1 0 -1.317082 1.559989 -0.208367 3 6 0 0.259823 0.730982 1.075290 4 1 0 1.344641 0.730366 1.083735 5 1 0 -0.073591 1.209908 1.992258 6 6 0 0.516294 2.125980 -0.989974 7 1 0 0.101984 2.673173 -1.815089 8 1 0 1.588287 2.101306 -0.925473 9 6 0 0.246099 -1.515662 -0.108765 10 1 0 1.317082 -1.559989 -0.208367 11 6 0 -0.516294 -2.125980 -0.989974 12 1 0 -1.588287 -2.101306 -0.925473 13 1 0 -0.101983 -2.673173 -1.815089 14 6 0 -0.259823 -0.730982 1.075290 15 1 0 0.073591 -1.209908 1.992258 16 1 0 -1.344641 -0.730366 1.083735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076518 0.000000 3 C 1.507868 2.195827 0.000000 4 H 2.137568 3.072877 1.084851 0.000000 5 H 2.130151 2.551779 1.086906 1.751215 0.000000 6 C 1.315394 2.071841 2.505417 2.633281 3.175037 7 H 2.091061 2.415467 3.485873 3.704305 4.082630 8 H 2.091641 3.041124 2.765078 2.444536 3.474131 9 C 3.071024 3.451534 2.539603 2.770107 3.456187 10 H 3.451534 4.083269 2.830923 2.629832 3.801190 11 C 3.756473 3.852083 3.609696 3.990246 4.496425 12 H 3.943468 3.740705 3.929430 4.545036 4.666004 13 H 4.525334 4.688036 4.480342 4.698934 5.438291 14 C 2.539603 2.830923 1.551571 2.170234 2.154661 15 H 3.456187 3.801190 2.154661 2.491113 2.424287 16 H 2.770107 2.629832 2.170234 3.060388 2.491113 6 7 8 9 10 6 C 0.000000 7 H 1.073260 0.000000 8 H 1.074215 1.824156 0.000000 9 C 3.756473 4.525334 3.943468 0.000000 10 H 3.852083 4.688036 3.740705 1.076518 0.000000 11 C 4.375546 4.908660 4.722644 1.315394 2.071841 12 H 4.722644 5.142381 5.268071 2.091641 3.041124 13 H 4.908660 5.350235 5.142381 2.091061 2.415467 14 C 3.609696 4.480342 3.929430 1.507868 2.195827 15 H 4.496425 5.438291 4.666004 2.130151 2.551779 16 H 3.990246 4.698934 4.545036 2.137568 3.072877 11 12 13 14 15 11 C 0.000000 12 H 1.074215 0.000000 13 H 1.073260 1.824156 0.000000 14 C 2.505417 2.765078 3.485873 0.000000 15 H 3.175037 3.474131 4.082630 1.086906 0.000000 16 H 2.633281 2.444536 3.704305 1.084851 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 -0.255353 1.514131 -0.108172 2 1 0 -1.326587 1.551915 -0.207774 3 6 0 0.255353 0.732556 1.075883 4 1 0 1.340154 0.738566 1.084328 5 1 0 -0.080980 1.209435 1.992851 6 6 0 0.503297 2.129094 -0.989382 7 1 0 0.085652 2.673746 -1.814497 8 1 0 1.575421 2.110969 -0.924880 9 6 0 0.255353 -1.514131 -0.108172 10 1 0 1.326587 -1.551915 -0.207774 11 6 0 -0.503297 -2.129094 -0.989382 12 1 0 -1.575421 -2.110969 -0.924880 13 1 0 -0.085652 -2.673746 -1.814497 14 6 0 -0.255353 -0.732556 1.075883 15 1 0 0.080980 -1.209435 1.992851 16 1 0 -1.340154 -0.738566 1.084328 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224365 2.1935225 1.7868458 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 218.7655524484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC normal minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000541 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691659001 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 -0.000193465 -0.000168335 0.000182090 2 1 -0.000239208 -0.000110363 -0.000087476 3 6 0.000041807 -0.000289649 0.000158300 4 1 0.000059433 -0.000027667 -0.000038798 5 1 0.000146841 0.000167307 0.000021030 6 6 0.000004451 0.000082935 -0.000241346 7 1 -0.000026980 0.000050577 0.000027127 8 1 0.000289423 0.000013070 -0.000020926 9 6 0.000193465 0.000168335 0.000182090 10 1 0.000239208 0.000110363 -0.000087476 11 6 -0.000004451 -0.000082935 -0.000241346 12 1 -0.000289423 -0.000013070 -0.000020926 13 1 0.000026980 -0.000050577 0.000027127 14 6 -0.000041807 0.000289649 0.000158300 15 1 -0.000146841 -0.000167307 0.000021030 16 1 -0.000059433 0.000027667 -0.000038798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289649 RMS 0.000143762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546455 RMS 0.000156957 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= 2.09D-01 DXNew= 5.0454D-01 6.2829D-01 Trust test= 1.09D+00 RLast= 2.09D-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 0.29949 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36429 0.36610 0.36812 0.36813 0.40095 Eigenvalues --- 0.62982 0.67109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00091624D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14519 -0.37652 0.23133 Iteration 1 RMS(Cart)= 0.00840069 RMS(Int)= 0.00001876 Iteration 2 RMS(Cart)= 0.00002960 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 2.68D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03432 0.00024 0.00011 0.00031 0.00041 2.03474 R2 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R3 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R4 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R5 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R6 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R7 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R8 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R9 2.03432 0.00024 0.00011 0.00031 0.00041 2.03474 R10 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R11 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R12 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R13 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R14 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R15 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 A1 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A2 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A3 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A4 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A5 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A6 1.95839 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A7 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A8 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A9 1.88856 0.00030 0.00017 0.00151 0.00167 1.89024 A10 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A11 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A12 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A13 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A14 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A15 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A16 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A17 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A18 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A19 1.95839 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A20 1.88856 0.00030 0.00017 0.00151 0.00167 1.89024 A21 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A22 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A23 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 D1 3.12709 -0.00009 -0.00335 -0.00887 -0.01222 3.11487 D2 -1.10053 -0.00008 -0.00302 -0.00975 -0.01277 -1.11330 D3 0.99431 0.00001 -0.00287 -0.00883 -0.01170 0.98261 D4 -0.01629 -0.00005 -0.00238 -0.00987 -0.01225 -0.02854 D5 2.03927 -0.00004 -0.00205 -0.01075 -0.01280 2.02648 D6 -2.14907 0.00004 -0.00190 -0.00983 -0.01173 -2.16080 D7 -0.00021 0.00007 0.00070 0.00115 0.00185 0.00163 D8 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D9 -3.13994 0.00003 -0.00031 0.00219 0.00188 -3.13807 D10 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D11 1.11656 0.00001 -0.00247 0.00796 0.00549 1.12205 D12 -3.06089 -0.00003 -0.00227 0.00782 0.00555 -3.05534 D13 -1.02078 0.00007 -0.00210 0.00833 0.00624 -1.01454 D14 -1.02078 0.00007 -0.00210 0.00833 0.00624 -1.01454 D15 1.08496 0.00003 -0.00190 0.00819 0.00629 1.09126 D16 3.12507 0.00013 -0.00173 0.00871 0.00698 3.13205 D17 -3.06089 -0.00003 -0.00227 0.00782 0.00555 -3.05534 D18 -0.95515 -0.00007 -0.00207 0.00767 0.00560 -0.94954 D19 1.08496 0.00003 -0.00190 0.00819 0.00629 1.09126 D20 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D21 -0.00021 0.00007 0.00070 0.00115 0.00185 0.00163 D22 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D23 -3.13994 0.00003 -0.00031 0.00219 0.00188 -3.13807 D24 0.99431 0.00001 -0.00287 -0.00883 -0.01170 0.98261 D25 -1.10053 -0.00008 -0.00302 -0.00975 -0.01277 -1.11330 D26 3.12709 -0.00009 -0.00335 -0.00887 -0.01222 3.11487 D27 -2.14907 0.00004 -0.00190 -0.00983 -0.01173 -2.16080 D28 2.03927 -0.00004 -0.00205 -0.01075 -0.01280 2.02648 D29 -0.01629 -0.00005 -0.00238 -0.00987 -0.01225 -0.02854 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027244 0.001800 NO RMS Displacement 0.008406 0.001200 NO Predicted change in Energy=-4.929183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244090 1.515894 -0.109904 2 1 0 -1.315213 1.554424 -0.212743 3 6 0 0.262821 0.729737 1.073008 4 1 0 1.347727 0.725023 1.077884 5 1 0 -0.065355 1.210744 1.990843 6 6 0 0.517630 2.133938 -0.986616 7 1 0 0.102456 2.683105 -1.810009 8 1 0 1.589833 2.115723 -0.918849 9 6 0 0.244090 -1.515894 -0.109904 10 1 0 1.315213 -1.554424 -0.212743 11 6 0 -0.517630 -2.133938 -0.986616 12 1 0 -1.589833 -2.115723 -0.918849 13 1 0 -0.102456 -2.683105 -1.810009 14 6 0 -0.262821 -0.729737 1.073008 15 1 0 0.065354 -1.210744 1.990843 16 1 0 -1.347727 -0.725023 1.077884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076738 0.000000 3 C 1.508073 2.196237 0.000000 4 H 2.137802 3.073251 1.084927 0.000000 5 H 2.130305 2.556570 1.086963 1.751062 0.000000 6 C 1.315606 2.072203 2.505745 2.633678 3.171343 7 H 2.091132 2.415567 3.486137 3.704687 4.079519 8 H 2.092238 3.041863 2.765757 2.445322 3.467699 9 C 3.070840 3.445121 2.538206 2.765965 3.455929 10 H 3.445121 4.072355 2.824549 2.619667 3.795776 11 C 3.763605 3.852147 3.612726 3.989408 4.500746 12 H 3.956521 3.747530 3.936555 4.548191 4.675010 13 H 4.532330 4.688144 4.482489 4.696626 5.441499 14 C 2.538206 2.824549 1.551246 2.170304 2.155662 15 H 3.455929 3.795776 2.155662 2.495029 2.425014 16 H 2.765965 2.619667 2.170304 3.060737 2.495029 6 7 8 9 10 6 C 0.000000 7 H 1.073280 0.000000 8 H 1.074497 1.824384 0.000000 9 C 3.763605 4.532330 3.956521 0.000000 10 H 3.852147 4.688144 3.747530 1.076738 0.000000 11 C 4.391643 4.926093 4.744008 1.315606 2.072203 12 H 4.744008 5.165923 5.292958 2.092238 3.041863 13 H 4.926093 5.370121 5.165923 2.091132 2.415567 14 C 3.612726 4.482489 3.936555 1.508073 2.196237 15 H 4.500746 5.441499 4.675010 2.130305 2.556570 16 H 3.989408 4.696626 4.548191 2.137802 3.073251 11 12 13 14 15 11 C 0.000000 12 H 1.074497 0.000000 13 H 1.073280 1.824384 0.000000 14 C 2.505745 2.765757 3.486137 0.000000 15 H 3.171343 3.467699 4.079519 1.086963 0.000000 16 H 2.633678 2.445322 3.704687 1.084927 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 -0.256726 1.513805 -0.109298 2 1 0 -1.328132 1.543400 -0.212137 3 6 0 0.256726 0.731904 1.073614 4 1 0 1.341633 0.736239 1.078490 5 1 0 -0.075451 1.210157 1.991449 6 6 0 0.499813 2.138181 -0.986010 7 1 0 0.080073 2.683866 -1.809403 8 1 0 1.572130 2.128910 -0.918243 9 6 0 0.256726 -1.513805 -0.109298 10 1 0 1.328132 -1.543400 -0.212137 11 6 0 -0.499813 -2.138181 -0.986010 12 1 0 -1.572130 -2.128910 -0.918243 13 1 0 -0.080073 -2.683866 -1.809403 14 6 0 -0.256726 -0.731904 1.073614 15 1 0 0.075451 -1.210157 1.991449 16 1 0 -1.341633 -0.736239 1.078490 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477798 2.1837422 1.7825005 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 218.7038505501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC normal minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000958 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691665670 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 -0.000009238 -0.000034039 -0.000023964 2 1 -0.000065143 -0.000070517 -0.000028565 3 6 -0.000091832 -0.000179936 0.000140293 4 1 0.000001509 -0.000035570 -0.000024384 5 1 0.000049784 0.000072392 -0.000001399 6 6 -0.000013366 0.000119303 -0.000006161 7 1 -0.000008036 -0.000019691 -0.000013408 8 1 0.000073035 -0.000048606 -0.000042412 9 6 0.000009238 0.000034039 -0.000023964 10 1 0.000065143 0.000070517 -0.000028565 11 6 0.000013366 -0.000119303 -0.000006161 12 1 -0.000073035 0.000048606 -0.000042412 13 1 0.000008036 0.000019691 -0.000013408 14 6 0.000091832 0.000179936 0.000140293 15 1 -0.000049784 -0.000072392 -0.000001399 16 1 -0.000001509 0.000035570 -0.000024384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179936 RMS 0.000066616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266651 RMS 0.000073102 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= 4.65D-02 DXNew= 8.4853D-01 1.3937D-01 Trust test= 1.35D+00 RLast= 4.65D-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 0.21303 0.21965 Eigenvalues --- 0.22000 0.22617 0.28736 0.31563 0.31582 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37786 Eigenvalues --- 0.62982 0.65041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.60806368D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13753 0.00463 -0.47948 0.33731 Iteration 1 RMS(Cart)= 0.00229994 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 2.06D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R2 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R3 2.48614 0.00010 0.00029 -0.00017 0.00012 2.48625 R4 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R5 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R6 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R7 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R8 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R9 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R10 2.48614 0.00010 0.00029 -0.00017 0.00012 2.48625 R11 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R12 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R13 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R14 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R15 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 A1 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A2 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A3 2.18095 0.00005 -0.00010 0.00039 0.00029 2.18124 A4 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A5 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A6 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A7 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A8 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A9 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A10 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A11 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A12 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A14 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A15 2.18095 0.00005 -0.00010 0.00039 0.00029 2.18124 A16 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A17 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A18 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A19 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A20 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A21 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A22 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A23 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 3.11487 -0.00006 -0.00335 -0.00056 -0.00392 3.11095 D2 -1.11330 -0.00003 -0.00290 -0.00103 -0.00393 -1.11723 D3 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D4 -0.02854 -0.00003 -0.00170 -0.00109 -0.00280 -0.03134 D5 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D6 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16224 D7 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D8 -3.13838 0.00007 0.00180 0.00009 0.00188 -3.13650 D9 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D10 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D11 1.12205 -0.00004 0.00001 -0.00152 -0.00151 1.12054 D12 -3.05534 -0.00004 0.00026 -0.00115 -0.00089 -3.05623 D13 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D14 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D15 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D16 3.13205 0.00007 0.00143 -0.00021 0.00123 3.13328 D17 -3.05534 -0.00004 0.00026 -0.00115 -0.00089 -3.05623 D18 -0.94954 -0.00004 0.00051 -0.00079 -0.00028 -0.94982 D19 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D20 -3.13838 0.00007 0.00180 0.00009 0.00188 -3.13650 D21 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D22 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D23 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D24 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D25 -1.11330 -0.00003 -0.00290 -0.00103 -0.00393 -1.11723 D26 3.11487 -0.00006 -0.00335 -0.00056 -0.00392 3.11095 D27 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16224 D28 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D29 -0.02854 -0.00003 -0.00170 -0.00109 -0.00280 -0.03134 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008521 0.001800 NO RMS Displacement 0.002301 0.001200 NO Predicted change in Energy=-1.346140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243711 1.514023 -0.109987 2 1 0 -1.314862 1.549915 -0.214404 3 6 0 0.263096 0.729474 1.074283 4 1 0 1.348005 0.724052 1.078532 5 1 0 -0.064186 1.212158 1.991571 6 6 0 0.517802 2.132542 -0.986635 7 1 0 0.102365 2.679577 -1.811328 8 1 0 1.590094 2.115584 -0.918418 9 6 0 0.243711 -1.514023 -0.109987 10 1 0 1.314862 -1.549915 -0.214403 11 6 0 -0.517802 -2.132542 -0.986635 12 1 0 -1.590094 -2.115584 -0.918418 13 1 0 -0.102364 -2.679577 -1.811328 14 6 0 -0.263096 -0.729474 1.074283 15 1 0 0.064186 -1.212158 1.991571 16 1 0 -1.348005 -0.724052 1.078532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.508266 2.196313 0.000000 4 H 2.137801 3.073206 1.084932 0.000000 5 H 2.130703 2.558240 1.086974 1.751049 0.000000 6 C 1.315668 2.072306 2.506164 2.634008 3.171045 7 H 2.091135 2.415540 3.486472 3.704995 4.079595 8 H 2.092434 3.042103 2.766421 2.445972 3.467111 9 C 3.067024 3.439152 2.536956 2.764240 3.455923 10 H 3.439152 4.065022 2.821798 2.616048 3.794357 11 C 3.760461 3.846055 3.612246 3.988268 4.501388 12 H 3.954788 3.742629 3.936944 4.547942 4.676569 13 H 4.527783 4.680697 4.481288 4.694630 5.441424 14 C 2.536956 2.821798 1.550937 2.169885 2.156598 15 H 3.455923 3.794357 2.156598 2.496145 2.427712 16 H 2.764240 2.616048 2.169885 3.060307 2.496145 6 7 8 9 10 6 C 0.000000 7 H 1.073291 0.000000 8 H 1.074594 1.824477 0.000000 9 C 3.760461 4.527783 3.954788 0.000000 10 H 3.846055 4.680697 3.742629 1.076826 0.000000 11 C 4.389010 4.921505 4.742831 1.315668 2.072306 12 H 4.742831 5.162874 5.293050 2.092434 3.042103 13 H 4.921505 5.363063 5.162874 2.091135 2.415540 14 C 3.612246 4.481288 3.936944 1.508266 2.196313 15 H 4.501388 5.441424 4.676569 2.130703 2.558240 16 H 3.988268 4.694630 4.547942 2.137801 3.073206 11 12 13 14 15 11 C 0.000000 12 H 1.074594 0.000000 13 H 1.073291 1.824477 0.000000 14 C 2.506164 2.766421 3.486472 0.000000 15 H 3.171045 3.467111 4.079595 1.086974 0.000000 16 H 2.634008 2.445972 3.704995 1.084932 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 -0.256783 1.511860 -0.109635 2 1 0 -1.328204 1.538497 -0.214052 3 6 0 0.256783 0.731720 1.074635 4 1 0 1.341699 0.735672 1.078883 5 1 0 -0.074657 1.211558 1.991922 6 6 0 0.499358 2.136936 -0.986284 7 1 0 0.079209 2.680361 -1.810976 8 1 0 1.571757 2.129243 -0.918067 9 6 0 0.256783 -1.511860 -0.109635 10 1 0 1.328204 -1.538497 -0.214052 11 6 0 -0.499358 -2.136936 -0.986284 12 1 0 -1.571757 -2.129243 -0.918067 13 1 0 -0.079209 -2.680361 -1.810976 14 6 0 -0.256783 -0.731720 1.074635 15 1 0 0.074657 -1.211558 1.991922 16 1 0 -1.341699 -0.735672 1.078883 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429727 2.1870259 1.7840756 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 218.7375859773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC normal minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000096 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) = -231.691666994 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 -0.000009254 0.000021481 -0.000030472 2 1 -0.000002347 -0.000006366 0.000008955 3 6 0.000010631 -0.000047488 0.000021664 4 1 0.000010932 -0.000002306 0.000001860 5 1 -0.000010117 -0.000013947 -0.000013078 6 6 0.000005216 -0.000026336 -0.000001783 7 1 -0.000000951 0.000004059 0.000010655 8 1 -0.000002170 0.000009137 0.000002199 9 6 0.000009254 -0.000021481 -0.000030472 10 1 0.000002347 0.000006366 0.000008955 11 6 -0.000005216 0.000026336 -0.000001783 12 1 0.000002170 -0.000009137 0.000002199 13 1 0.000000951 -0.000004059 0.000010655 14 6 -0.000010631 0.000047488 0.000021664 15 1 0.000010117 0.000013947 -0.000013078 16 1 -0.000010932 0.000002306 0.000001860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047488 RMS 0.000015790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057446 RMS 0.000010080 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 3.5076D-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 --- 0.04666 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 0.19917 0.21963 Eigenvalues --- 0.22000 0.22427 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 0.37552 Eigenvalues --- 0.62982 0.65046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.67961630D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88868 0.14261 -0.00103 -0.07221 0.04196 Iteration 1 RMS(Cart)= 0.00082193 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.27D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R4 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R5 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R6 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R7 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R8 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R11 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R12 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R13 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R14 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R15 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 A1 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A2 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A3 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A4 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A5 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A6 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A7 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A8 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A9 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A10 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A11 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A14 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A17 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A18 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A21 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A22 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A23 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 3.11095 0.00000 -0.00073 0.00007 -0.00066 3.11029 D2 -1.11723 0.00001 -0.00069 0.00013 -0.00056 -1.11779 D3 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D4 -0.03134 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D5 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D6 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D7 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D8 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D9 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D10 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D11 1.12054 0.00001 -0.00027 -0.00030 -0.00057 1.11997 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 -1.01468 0.00000 -0.00033 -0.00034 -0.00067 -1.01535 D15 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D16 3.13328 0.00000 -0.00040 -0.00037 -0.00077 3.13252 D17 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D18 -0.94982 -0.00001 -0.00032 -0.00054 -0.00087 -0.95069 D19 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D20 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 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 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D24 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D25 -1.11723 0.00001 -0.00069 0.00013 -0.00056 -1.11779 D26 3.11095 0.00000 -0.00073 0.00007 -0.00066 3.11029 D27 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D28 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D29 -0.03134 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002387 0.001800 NO RMS Displacement 0.000822 0.001200 YES Predicted change in Energy=-3.551109D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243468 1.513800 -0.110355 2 1 0 -1.314581 1.548998 -0.215414 3 6 0 0.263072 0.729421 1.074172 4 1 0 1.347995 0.724077 1.078812 5 1 0 -0.064637 1.212131 1.991273 6 6 0 0.518231 2.132964 -0.986376 7 1 0 0.102955 2.680035 -1.811116 8 1 0 1.590484 2.116847 -0.917381 9 6 0 0.243469 -1.513800 -0.110355 10 1 0 1.314581 -1.548998 -0.215414 11 6 0 -0.518231 -2.132964 -0.986376 12 1 0 -1.590484 -2.116847 -0.917381 13 1 0 -0.102955 -2.680035 -1.811116 14 6 0 -0.263072 -0.729421 1.074172 15 1 0 0.064637 -1.212131 1.991273 16 1 0 -1.347995 -0.724077 1.078812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.508290 2.196298 0.000000 4 H 2.137882 3.073244 1.084947 0.000000 5 H 2.130687 2.558380 1.086957 1.751089 0.000000 6 C 1.315660 2.072341 2.506171 2.634098 3.170814 7 H 2.091101 2.415557 3.486462 3.705076 4.079338 8 H 2.092448 3.042139 2.766452 2.446098 3.466728 9 C 3.066507 3.437919 2.536834 2.764451 3.455788 10 H 3.437919 4.063259 2.821329 2.615914 3.794146 11 C 3.760557 3.845179 3.612414 3.988794 4.501311 12 H 3.955671 3.742633 3.937409 4.548659 4.676598 13 H 4.527757 4.679639 4.481434 4.695202 5.441378 14 C 2.536834 2.821329 1.550822 2.169842 2.156403 15 H 3.455788 3.794146 2.156403 2.495695 2.427706 16 H 2.764451 2.615914 2.169842 3.060313 2.495695 6 7 8 9 10 6 C 0.000000 7 H 1.073284 0.000000 8 H 1.074592 1.824469 0.000000 9 C 3.760557 4.527757 3.955671 0.000000 10 H 3.845179 4.679639 3.742633 1.076828 0.000000 11 C 4.390033 4.922502 4.744716 1.315660 2.072341 12 H 4.744716 5.164937 5.295538 2.092448 3.042139 13 H 4.922502 5.364024 5.164937 2.091101 2.415557 14 C 3.612414 4.481434 3.937409 1.508290 2.196298 15 H 4.501311 5.441378 4.676598 2.130687 2.558380 16 H 3.988794 4.695202 4.548659 2.137882 3.073244 11 12 13 14 15 11 C 0.000000 12 H 1.074592 0.000000 13 H 1.073284 1.824469 0.000000 14 C 2.506171 2.766452 3.486462 0.000000 15 H 3.170814 3.466728 4.079338 1.086957 0.000000 16 H 2.634098 2.446098 3.705076 1.084947 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 -0.256688 1.511614 -0.109956 2 1 0 -1.328067 1.537452 -0.215015 3 6 0 0.256688 0.731692 1.074571 4 1 0 1.341617 0.735829 1.079212 5 1 0 -0.075227 1.211520 1.991672 6 6 0 0.499572 2.137411 -0.985977 7 1 0 0.079532 2.680832 -1.810717 8 1 0 1.571925 2.130664 -0.916982 9 6 0 0.256688 -1.511614 -0.109956 10 1 0 1.328067 -1.537452 -0.215015 11 6 0 -0.499572 -2.137411 -0.985977 12 1 0 -1.571925 -2.130664 -0.916982 13 1 0 -0.079532 -2.680832 -1.810717 14 6 0 -0.256688 -0.731692 1.074571 15 1 0 0.075227 -1.211520 1.991672 16 1 0 -1.341617 -0.735829 1.079212 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446577 2.1866103 1.7839109 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 218.7382885330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC normal minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 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) = -231.691667021 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 0.000003115 0.000014602 -0.000007106 2 1 0.000001097 -0.000003541 0.000002595 3 6 -0.000002117 -0.000009252 0.000004943 4 1 -0.000002343 0.000001438 -0.000001254 5 1 -0.000000520 0.000004075 -0.000001324 6 6 -0.000000080 0.000005293 0.000006975 7 1 -0.000000005 -0.000002851 -0.000003112 8 1 -0.000001517 -0.000002288 -0.000001717 9 6 -0.000003115 -0.000014602 -0.000007106 10 1 -0.000001097 0.000003541 0.000002595 11 6 0.000000080 -0.000005293 0.000006975 12 1 0.000001517 0.000002288 -0.000001717 13 1 0.000000005 0.000002851 -0.000003112 14 6 0.000002117 0.000009252 0.000004943 15 1 0.000000520 -0.000004075 -0.000001324 16 1 0.000002343 -0.000001438 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014602 RMS 0.000004748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010273 RMS 0.000003235 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 0.03733 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 0.20604 0.21963 Eigenvalues --- 0.22000 0.22801 0.28648 0.31563 0.32100 Eigenvalues --- 0.35190 0.35283 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37724 Eigenvalues --- 0.62982 0.65017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60980279D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84585 0.15566 -0.00225 0.00473 -0.00398 Iteration 1 RMS(Cart)= 0.00009074 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.48D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R5 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R6 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R7 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R8 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R11 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R12 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R13 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R14 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R15 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A2 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A5 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A6 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A7 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A8 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A9 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A10 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A11 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A14 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A17 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A21 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A22 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A23 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D2 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D3 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D4 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D5 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D6 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D7 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D8 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D9 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D10 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D11 1.11997 0.00000 -0.00008 0.00011 0.00003 1.11999 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 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D15 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D16 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D17 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D18 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D19 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D20 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 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 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D24 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D25 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D26 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D27 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D28 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D29 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 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=-2.410449D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0849 -DE/DX = 0.0 ! ! R5 R(3,5) 1.087 -DE/DX = 0.0 ! ! R6 R(3,14) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0733 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0733 -DE/DX = 0.0 ! ! R14 R(14,15) 1.087 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3201 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7048 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.9836 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.2943 -DE/DX = 0.0 ! ! A6 A(1,3,14) 112.0405 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4615 -DE/DX = 0.0 ! ! A8 A(4,3,14) 109.5498 -DE/DX = 0.0 ! ! A9 A(5,3,14) 108.389 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8382 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8623 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7048 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.3201 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.8623 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8382 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.2993 -DE/DX = 0.0 ! ! A19 A(3,14,9) 112.0405 -DE/DX = 0.0 ! ! A20 A(3,14,15) 108.389 -DE/DX = 0.0 ! ! A21 A(3,14,16) 109.5498 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.2943 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.9836 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 178.2065 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -64.0448 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 56.1091 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -1.8382 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 115.9106 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -123.9356 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.1143 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -179.7198 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -179.8392 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.3267 -DE/DX = 0.0 ! ! D11 D(1,3,14,9) 64.1694 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) -175.1506 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) -58.1754 -DE/DX = 0.0 ! ! D14 D(4,3,14,9) -58.1754 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) 62.5047 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) 179.4799 -DE/DX = 0.0 ! ! D17 D(5,3,14,9) -175.1506 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) -54.4705 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) 62.5047 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) -179.7198 -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) -179.8392 -DE/DX = 0.0 ! ! D24 D(10,9,14,3) 56.1091 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) -64.0448 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) 178.2065 -DE/DX = 0.0 ! ! D27 D(11,9,14,3) -123.9356 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 115.9106 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -1.8382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243468 1.513800 -0.110355 2 1 0 -1.314581 1.548998 -0.215414 3 6 0 0.263072 0.729421 1.074172 4 1 0 1.347995 0.724077 1.078812 5 1 0 -0.064637 1.212131 1.991273 6 6 0 0.518231 2.132964 -0.986376 7 1 0 0.102955 2.680035 -1.811116 8 1 0 1.590484 2.116847 -0.917381 9 6 0 0.243469 -1.513800 -0.110355 10 1 0 1.314581 -1.548998 -0.215414 11 6 0 -0.518231 -2.132964 -0.986376 12 1 0 -1.590484 -2.116847 -0.917381 13 1 0 -0.102955 -2.680035 -1.811116 14 6 0 -0.263072 -0.729421 1.074172 15 1 0 0.064637 -1.212131 1.991273 16 1 0 -1.347995 -0.724077 1.078812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.508290 2.196298 0.000000 4 H 2.137882 3.073244 1.084947 0.000000 5 H 2.130687 2.558380 1.086957 1.751089 0.000000 6 C 1.315660 2.072341 2.506171 2.634098 3.170814 7 H 2.091101 2.415557 3.486462 3.705076 4.079338 8 H 2.092448 3.042139 2.766452 2.446098 3.466728 9 C 3.066507 3.437919 2.536834 2.764451 3.455788 10 H 3.437919 4.063259 2.821329 2.615914 3.794146 11 C 3.760557 3.845179 3.612414 3.988794 4.501311 12 H 3.955671 3.742633 3.937409 4.548659 4.676598 13 H 4.527757 4.679639 4.481434 4.695202 5.441378 14 C 2.536834 2.821329 1.550822 2.169842 2.156403 15 H 3.455788 3.794146 2.156403 2.495695 2.427706 16 H 2.764451 2.615914 2.169842 3.060313 2.495695 6 7 8 9 10 6 C 0.000000 7 H 1.073284 0.000000 8 H 1.074592 1.824469 0.000000 9 C 3.760557 4.527757 3.955671 0.000000 10 H 3.845179 4.679639 3.742633 1.076828 0.000000 11 C 4.390033 4.922502 4.744716 1.315660 2.072341 12 H 4.744716 5.164937 5.295538 2.092448 3.042139 13 H 4.922502 5.364024 5.164937 2.091101 2.415557 14 C 3.612414 4.481434 3.937409 1.508290 2.196298 15 H 4.501311 5.441378 4.676598 2.130687 2.558380 16 H 3.988794 4.695202 4.548659 2.137882 3.073244 11 12 13 14 15 11 C 0.000000 12 H 1.074592 0.000000 13 H 1.073284 1.824469 0.000000 14 C 2.506171 2.766452 3.486462 0.000000 15 H 3.170814 3.466728 4.079338 1.086957 0.000000 16 H 2.634098 2.446098 3.705076 1.084947 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 -0.256688 1.511614 -0.109956 2 1 0 -1.328067 1.537452 -0.215015 3 6 0 0.256688 0.731692 1.074571 4 1 0 1.341617 0.735829 1.079212 5 1 0 -0.075227 1.211520 1.991672 6 6 0 0.499572 2.137411 -0.985977 7 1 0 0.079532 2.680832 -1.810717 8 1 0 1.571925 2.130664 -0.916982 9 6 0 0.256688 -1.511614 -0.109956 10 1 0 1.328067 -1.537452 -0.215015 11 6 0 -0.499572 -2.137411 -0.985977 12 1 0 -1.571925 -2.130664 -0.916982 13 1 0 -0.079532 -2.680832 -1.810717 14 6 0 -0.256688 -0.731692 1.074571 15 1 0 0.075227 -1.211520 1.991672 16 1 0 -1.341617 -0.735829 1.079212 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446577 2.1866103 1.7839109 ********************************************************************** 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 5.266748 0.398152 0.267077 -0.050528 -0.048813 0.549010 2 H 0.398152 0.461019 -0.041260 0.002267 -0.000154 -0.040205 3 C 0.267077 -0.041260 5.458653 0.391223 0.387702 -0.078349 4 H -0.050528 0.002267 0.391223 0.501007 -0.023223 0.001954 5 H -0.048813 -0.000154 0.387702 -0.023223 0.503809 0.000533 6 C 0.549010 -0.040205 -0.078349 0.001954 0.000533 5.187656 7 H -0.051146 -0.002165 0.002631 0.000056 -0.000064 0.396374 8 H -0.055068 0.002328 -0.001964 0.002358 0.000080 0.399978 9 C 0.001762 0.000186 -0.090307 -0.001258 0.003923 0.000696 10 H 0.000186 0.000019 -0.000404 0.001946 -0.000024 0.000060 11 C 0.000696 0.000060 0.000848 0.000080 -0.000049 -0.000064 12 H 0.000027 0.000028 0.000001 0.000004 0.000000 0.000000 13 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 14 C -0.090307 -0.000404 0.248416 -0.041200 -0.045026 0.000848 15 H 0.003923 -0.000024 -0.045026 -0.001294 -0.001409 -0.000049 16 H -0.001258 0.001946 -0.041200 0.002908 -0.001294 0.000080 7 8 9 10 11 12 1 C -0.051146 -0.055068 0.001762 0.000186 0.000696 0.000027 2 H -0.002165 0.002328 0.000186 0.000019 0.000060 0.000028 3 C 0.002631 -0.001964 -0.090307 -0.000404 0.000848 0.000001 4 H 0.000056 0.002358 -0.001258 0.001946 0.000080 0.000004 5 H -0.000064 0.000080 0.003923 -0.000024 -0.000049 0.000000 6 C 0.396374 0.399978 0.000696 0.000060 -0.000064 0.000000 7 H 0.467188 -0.021818 0.000006 0.000001 0.000004 0.000000 8 H -0.021818 0.472004 0.000027 0.000028 0.000000 0.000000 9 C 0.000006 0.000027 5.266748 0.398152 0.549010 -0.055068 10 H 0.000001 0.000028 0.398152 0.461019 -0.040205 0.002328 11 C 0.000004 0.000000 0.549010 -0.040205 5.187656 0.399978 12 H 0.000000 0.000000 -0.055068 0.002328 0.399978 0.472004 13 H 0.000000 0.000000 -0.051146 -0.002165 0.396374 -0.021818 14 C -0.000071 0.000001 0.267077 -0.041260 -0.078349 -0.001964 15 H 0.000001 0.000000 -0.048813 -0.000154 0.000533 0.000080 16 H 0.000001 0.000004 -0.050528 0.002267 0.001954 0.002358 13 14 15 16 1 C 0.000006 -0.090307 0.003923 -0.001258 2 H 0.000001 -0.000404 -0.000024 0.001946 3 C -0.000071 0.248416 -0.045026 -0.041200 4 H 0.000001 -0.041200 -0.001294 0.002908 5 H 0.000001 -0.045026 -0.001409 -0.001294 6 C 0.000004 0.000848 -0.000049 0.000080 7 H 0.000000 -0.000071 0.000001 0.000001 8 H 0.000000 0.000001 0.000000 0.000004 9 C -0.051146 0.267077 -0.048813 -0.050528 10 H -0.002165 -0.041260 -0.000154 0.002267 11 C 0.396374 -0.078349 0.000533 0.001954 12 H -0.021818 -0.001964 0.000080 0.002358 13 H 0.467188 0.002631 -0.000064 0.000056 14 C 0.002631 5.458653 0.387702 0.391223 15 H -0.000064 0.387702 0.503809 -0.023223 16 H 0.000056 0.391223 -0.023223 0.501007 Mulliken charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.457970 4 H 0.213698 5 H 0.224008 6 C -0.418525 7 H 0.209003 8 H 0.202042 9 C -0.190465 10 H 0.218208 11 C -0.418525 12 H 0.202042 13 H 0.209003 14 C -0.457970 15 H 0.224008 16 H 0.213698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.020263 6 C -0.007480 9 C 0.027743 11 C -0.007480 14 C -0.020263 Electronic spatial extent (au): = 735.8180 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= -36.3019 YY= -41.7998 ZZ= -38.3910 XY= -0.1592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9689 ZZ= 0.4399 XY= -0.1592 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= -0.9282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1569 XYZ= -0.7347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9660 YYYY= -702.8253 ZZZZ= -250.2974 XXXY= -34.7292 XXXZ= 0.0000 YYYX= -40.9901 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1783 XXZZ= -62.3071 YYZZ= -134.0285 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5277 N-N= 2.187382885330D+02 E-N=-9.757276571212D+02 KE= 2.312793205907D+02 Symmetry A KE= 1.166988399017D+02 Symmetry B KE= 1.145804806890D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RHF|3-21G|C6H10|XZ7013|07-Dec-2015 |0||# opt hf/3-21g geom=connectivity||IRC normal minimisation||0,1|C,- 0.2434684451,1.5137998155,-0.1103553406|H,-1.3145807559,1.5489982284,- 0.215414328|C,0.2630717205,0.7294211286,1.0741719375|H,1.3479953225,0. 72407662,1.0788124187|H,-0.0646369055,1.212130975,1.9912732288|C,0.518 2307551,2.1329636113,-0.9863758667|H,0.1029553606,2.6800349805,-1.8111 16283|H,1.5904844572,2.1168466108,-0.9173807603|C,0.2434685014,-1.5137 998179,-0.1103552806|H,1.3145808242,-1.548998233,-0.215414145|C,-0.518 2305988,-2.1329636323,-0.9863758804|H,-1.5904843087,-2.1168466304,-0.9 173808967|H,-0.1029551102,-2.6800350191,-1.8111162376|C,-0.2630717994, -0.7294211057,1.074171923|H,0.064636722,-1.2121309326,1.991273262|H,-1 .3479954019,-0.724076597,1.0788122803||Version=EM64W-G09RevD.01|State= 1-A|HF=-231.691667|RMSD=4.738e-009|RMSF=4.748e-006|Dipole=0.,0.,0.1497 263|Quadrupole=1.8778564,-2.2049383,0.3270819,-0.1540751,0.,0.|PG=C02 [X(C6H10)]||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 19:02:44 2015.