Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8336. 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 09-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\2_react_anti.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -7.03816 5.92298 0.00141 H -5.96816 5.92485 0.00424 H -7.39625 5.4179 0.87408 C -7.55403 7.37401 0.00015 H -8.62401 7.37214 -0.00463 H -7.19434 7.87967 -0.87153 C -7.04758 8.09996 1.26036 H -6.43362 8.97091 1.16345 C -7.5469 5.19622 -1.25739 H -6.84741 4.79153 -1.95871 C -8.87749 5.06745 -1.47994 H -9.34185 4.10493 -1.4269 H -9.46572 5.93128 -1.70949 C -7.37686 7.63949 2.49166 H -7.9905 6.76904 2.5949 H -7.02198 8.14812 3.36359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4713 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4713 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.8865 estimate D2E/DX2 ! ! A16 A(1,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(9,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(7,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 59.8889 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 179.8889 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 59.8889 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 59.8889 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -60.1111 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 179.8889 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 180.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -120.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 60.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 120.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 120.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -60.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -120.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 60.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 0.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 180.0 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 0.0 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 180.0 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -180.0 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.0 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -111.5259 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 68.4741 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 68.4741 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -111.5259 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 -7.038160 5.922984 0.001412 2 1 0 -5.968165 5.924851 0.004237 3 1 0 -7.396251 5.417896 0.874084 4 6 0 -7.554025 7.374011 0.000154 5 1 0 -8.624013 7.372144 -0.004628 6 1 0 -7.194341 7.879667 -0.871534 7 6 0 -7.047584 8.099961 1.260359 8 1 0 -6.433618 8.970910 1.163445 9 6 0 -7.546903 5.196217 -1.257394 10 1 0 -6.847413 4.791532 -1.958710 11 6 0 -8.877488 5.067454 -1.479944 12 1 0 -9.341846 4.104927 -1.426899 13 1 0 -9.465715 5.931281 -1.709493 14 6 0 -7.376861 7.639488 2.491662 15 1 0 -7.990502 6.769036 2.594905 16 1 0 -7.021984 8.148118 3.363589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.469538 1.070000 0.000000 6 H 2.148263 2.468155 3.024610 1.070000 1.747303 7 C 2.514809 2.733878 2.732077 1.540000 2.148263 8 H 3.317476 3.292246 3.692466 2.271265 2.952673 9 C 1.540000 2.148263 2.148263 2.514809 2.732077 10 H 2.271265 2.431183 2.952673 3.317476 3.692466 11 C 2.511867 3.376698 2.803270 3.043428 2.748164 12 H 3.263797 4.091699 3.286906 3.989949 3.634948 13 H 2.969897 3.894839 3.349793 2.942605 2.385606 14 C 3.043428 3.333420 2.748164 2.511867 2.803270 15 H 2.889458 3.393236 2.267143 2.699859 2.742744 16 H 4.031839 4.163976 3.713735 3.492135 3.809661 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.431183 1.070000 0.000000 9 C 2.733878 3.875580 4.620408 0.000000 10 H 3.292246 4.620408 5.233191 1.070000 0.000000 11 C 3.333420 4.478159 5.310083 1.355200 2.103938 12 H 4.378226 5.333412 6.232613 2.107479 2.641296 13 H 3.107655 4.401198 5.165920 2.103938 2.866469 14 C 3.376698 1.355200 2.103938 4.478159 5.310083 15 H 3.726066 2.107479 3.053066 4.184584 5.094368 16 H 4.247122 2.103938 2.421527 5.508425 6.294761 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 4.963960 5.631111 4.993094 0.000000 15 H 4.504056 5.009842 4.626654 1.070000 0.000000 16 H 6.032678 6.684155 6.051640 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389247 -0.150484 0.737617 2 1 0 -0.131256 -0.824028 1.527983 3 1 0 -0.141202 0.849603 1.026060 4 6 0 0.393675 -0.527159 -0.533898 5 1 0 0.134230 0.145192 -1.324804 6 1 0 0.147095 -1.527925 -0.821238 7 6 0 1.904895 -0.431160 -0.253543 8 1 0 2.523201 -1.297790 -0.361010 9 6 0 -1.900486 -0.243787 0.456452 10 1 0 -2.508308 -0.915357 1.026053 11 6 0 -2.463185 0.521760 -0.509920 12 1 0 -3.135716 1.311682 -0.247956 13 1 0 -2.234148 0.335637 -1.538414 14 6 0 2.454345 0.747175 0.128815 15 1 0 1.841134 1.617207 0.237982 16 1 0 3.504982 0.807708 0.322202 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3286018 1.6546315 1.6449991 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6289895975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723105. 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) = -231.574592347 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18228 -11.17663 -11.16817 -11.16433 -11.15813 Alpha occ. eigenvalues -- -11.15384 -1.09663 -1.03903 -0.96270 -0.87208 Alpha occ. eigenvalues -- -0.76383 -0.74093 -0.65558 -0.63956 -0.59488 Alpha occ. eigenvalues -- -0.57999 -0.56123 -0.54014 -0.50527 -0.48924 Alpha occ. eigenvalues -- -0.47192 -0.35390 -0.27238 Alpha virt. eigenvalues -- 0.09950 0.17878 0.28264 0.29395 0.30629 Alpha virt. eigenvalues -- 0.31078 0.34562 0.36495 0.37453 0.38277 Alpha virt. eigenvalues -- 0.41038 0.41368 0.45103 0.48405 0.51727 Alpha virt. eigenvalues -- 0.55260 0.56237 0.86885 0.91212 0.93993 Alpha virt. eigenvalues -- 0.96939 0.98267 1.00977 1.01488 1.05787 Alpha virt. eigenvalues -- 1.08077 1.09292 1.10262 1.10754 1.14235 Alpha virt. eigenvalues -- 1.15999 1.19488 1.28694 1.32065 1.33113 Alpha virt. eigenvalues -- 1.34661 1.37960 1.39139 1.40265 1.40458 Alpha virt. eigenvalues -- 1.43226 1.46660 1.47772 1.64110 1.66492 Alpha virt. eigenvalues -- 1.73016 1.86644 1.98329 2.13264 2.19963 Alpha virt. eigenvalues -- 2.50575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.515091 0.369081 0.400942 0.215955 -0.045652 -0.041829 2 H 0.369081 0.503764 -0.027140 -0.033284 0.003278 -0.001709 3 H 0.400942 -0.027140 0.470967 -0.044369 -0.002227 0.002820 4 C 0.215955 -0.033284 -0.044369 5.474435 0.390331 0.389827 5 H -0.045652 0.003278 -0.002227 0.390331 0.476322 -0.022907 6 H -0.041829 -0.001709 0.002820 0.389827 -0.022907 0.493474 7 C -0.083227 -0.002200 -0.001524 0.271198 -0.045728 -0.041402 8 H 0.001757 0.000076 0.000028 -0.030602 0.001334 -0.001863 9 C 0.254944 -0.039417 -0.041598 -0.089351 -0.006416 -0.001611 10 H -0.045060 0.000793 0.000170 0.003609 0.000177 -0.000086 11 C -0.110463 0.004215 -0.008302 0.004511 0.006480 0.000222 12 H 0.004950 -0.000119 0.000191 0.000021 -0.000165 -0.000002 13 H -0.003454 0.000092 -0.000030 0.000153 0.002764 0.000117 14 C -0.004017 0.001025 0.002206 -0.092511 -0.000566 0.003163 15 H 0.000359 0.000026 0.001687 -0.001671 0.000558 0.000044 16 H 0.000050 -0.000021 -0.000011 0.002356 -0.000036 -0.000046 7 8 9 10 11 12 1 C -0.083227 0.001757 0.254944 -0.045060 -0.110463 0.004950 2 H -0.002200 0.000076 -0.039417 0.000793 0.004215 -0.000119 3 H -0.001524 0.000028 -0.041598 0.000170 -0.008302 0.000191 4 C 0.271198 -0.030602 -0.089351 0.003609 0.004511 0.000021 5 H -0.045728 0.001334 -0.006416 0.000177 0.006480 -0.000165 6 H -0.041402 -0.001863 -0.001611 -0.000086 0.000222 -0.000002 7 C 5.301924 0.402554 0.005620 -0.000077 -0.000478 0.000003 8 H 0.402554 0.441992 -0.000036 0.000001 0.000000 0.000000 9 C 0.005620 -0.000036 5.428223 0.381761 0.473719 -0.058464 10 H -0.000077 0.000001 0.381761 0.475159 -0.051170 -0.003362 11 C -0.000478 0.000000 0.473719 -0.051170 5.390595 0.373953 12 H 0.000003 0.000000 -0.058464 -0.003362 0.373953 0.489012 13 H -0.000044 0.000000 -0.070722 0.004263 0.382794 -0.028212 14 C 0.525844 -0.040003 0.000026 -0.000001 0.000030 0.000000 15 H -0.054386 0.001937 -0.000030 0.000000 -0.000011 0.000000 16 H -0.049207 -0.001459 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.003454 -0.004017 0.000359 0.000050 2 H 0.000092 0.001025 0.000026 -0.000021 3 H -0.000030 0.002206 0.001687 -0.000011 4 C 0.000153 -0.092511 -0.001671 0.002356 5 H 0.002764 -0.000566 0.000558 -0.000036 6 H 0.000117 0.003163 0.000044 -0.000046 7 C -0.000044 0.525844 -0.054386 -0.049207 8 H 0.000000 -0.040003 0.001937 -0.001459 9 C -0.070722 0.000026 -0.000030 0.000001 10 H 0.004263 -0.000001 0.000000 0.000000 11 C 0.382794 0.000030 -0.000011 0.000000 12 H -0.028212 0.000000 0.000000 0.000000 13 H 0.492956 0.000002 0.000000 0.000000 14 C 0.000002 5.236910 0.400135 0.394852 15 H 0.000000 0.400135 0.464685 -0.018974 16 H 0.000000 0.394852 -0.018974 0.460994 Mulliken charges: 1 1 C -0.429427 2 H 0.221543 3 H 0.246190 4 C -0.460607 5 H 0.242453 6 H 0.221789 7 C -0.228870 8 H 0.224285 9 C -0.236649 10 H 0.233824 11 C -0.466094 12 H 0.222193 13 H 0.219322 14 C -0.427094 15 H 0.205640 16 H 0.211503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038305 4 C 0.003635 7 C -0.004586 9 C -0.002824 11 C -0.024579 14 C -0.009951 Electronic spatial extent (au): = 796.6952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0752 Y= -0.3507 Z= 0.1924 Tot= 0.4070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2695 YY= -37.3770 ZZ= -40.2166 XY= -0.6334 XZ= 0.1145 YZ= 0.2479 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9818 YY= 1.9107 ZZ= -0.9289 XY= -0.6334 XZ= 0.1145 YZ= 0.2479 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.5892 YYY= -0.4790 ZZZ= -1.6779 XYY= 0.7780 XXY= -0.1983 XXZ= 3.7576 XZZ= -4.5274 YZZ= -1.3843 YYZ= 1.3780 XYZ= 3.2334 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -851.5438 YYYY= -124.0655 ZZZZ= -125.4322 XXXY= -9.9803 XXXZ= -0.0322 YYYX= -3.5884 YYYZ= 2.3598 ZZZX= 5.2025 ZZZY= -1.6713 XXYY= -152.4867 XXZZ= -173.1601 YYZZ= -42.6853 XXYZ= 0.8795 YYXZ= -1.8374 ZZXY= 0.4907 N-N= 2.166289895975D+02 E-N=-9.713464942119D+02 KE= 2.312246800067D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000713772 0.032044517 -0.049643210 2 1 0.009360557 0.000372593 0.002630398 3 1 -0.002467795 -0.008111996 0.001012779 4 6 0.018140924 0.012182443 0.026429613 5 1 -0.008769608 0.001425482 -0.001409147 6 1 0.001269928 0.003056037 -0.008266625 7 6 -0.025166596 -0.025891375 0.036875384 8 1 0.001629042 0.001726995 -0.002608708 9 6 -0.009141063 0.004162302 0.013929712 10 1 0.010729752 -0.041680066 0.022581565 11 6 0.012051109 0.001665882 -0.002700783 12 1 -0.001528859 -0.008823511 -0.048392460 13 1 -0.018919508 0.006697437 0.044398780 14 6 0.016806317 0.024611090 -0.044956642 15 1 -0.001890615 -0.000412048 0.005412517 16 1 -0.001389815 -0.003025783 0.004706826 ------------------------------------------------------------------- Cartesian Forces: Max 0.049643210 RMS 0.019501989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042658154 RMS 0.013055840 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-7.88367209D-02 EMin= 2.36824046D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08866411 RMS(Int)= 0.04818074 Iteration 2 RMS(Cart)= 0.05888212 RMS(Int)= 0.00535034 Iteration 3 RMS(Cart)= 0.00556619 RMS(Int)= 0.00028298 Iteration 4 RMS(Cart)= 0.00003552 RMS(Int)= 0.00028081 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00937 0.00000 0.02077 0.02077 2.04277 R2 2.02201 0.00548 0.00000 0.01215 0.01215 2.03416 R3 2.91018 0.01266 0.00000 0.03477 0.03477 2.94495 R4 2.91018 -0.00420 0.00000 -0.01154 -0.01154 2.89864 R5 2.02201 0.00877 0.00000 0.01945 0.01945 2.04145 R6 2.02201 0.00861 0.00000 0.01908 0.01908 2.04108 R7 2.91018 -0.00517 0.00000 -0.01420 -0.01420 2.89598 R8 2.02201 0.00258 0.00000 0.00571 0.00571 2.02772 R9 2.56096 -0.04213 0.00000 -0.06816 -0.06816 2.49280 R10 2.02201 0.00798 0.00000 0.01768 0.01768 2.03969 R11 2.56096 0.00939 0.00000 0.01519 0.01519 2.57614 R12 2.02201 0.00620 0.00000 0.01375 0.01375 2.03575 R13 2.02201 0.00628 0.00000 0.01393 0.01393 2.03593 R14 2.02201 0.00194 0.00000 0.00430 0.00430 2.02631 R15 2.02201 0.00194 0.00000 0.00429 0.00429 2.02630 A1 1.91063 0.00225 0.00000 -0.00440 -0.00493 1.90571 A2 1.91063 -0.00630 0.00000 -0.01397 -0.01467 1.89596 A3 1.91063 -0.00348 0.00000 -0.00146 -0.00226 1.90838 A4 1.91063 -0.00218 0.00000 -0.00223 -0.00125 1.90938 A5 1.91063 -0.01239 0.00000 -0.05545 -0.05564 1.85500 A6 1.91063 0.02210 0.00000 0.07752 0.07740 1.98803 A7 1.91063 -0.00151 0.00000 -0.00023 -0.00034 1.91029 A8 1.91063 -0.00546 0.00000 -0.02115 -0.02125 1.88939 A9 1.91063 0.01319 0.00000 0.04728 0.04723 1.95786 A10 1.91063 0.00069 0.00000 -0.00800 -0.00819 1.90244 A11 1.91063 -0.00471 0.00000 -0.01432 -0.01461 1.89603 A12 1.91063 -0.00220 0.00000 -0.00357 -0.00342 1.90721 A13 2.09241 -0.01017 0.00000 -0.03605 -0.03605 2.05636 A14 2.09836 0.01551 0.00000 0.05190 0.05190 2.15026 A15 2.09241 -0.00534 0.00000 -0.01585 -0.01585 2.07656 A16 2.09241 -0.01393 0.00000 -0.05280 -0.05282 2.03959 A17 2.09836 0.01315 0.00000 0.04400 0.04397 2.14233 A18 2.09241 0.00078 0.00000 0.00880 0.00877 2.10118 A19 2.09836 0.00533 0.00000 0.02233 0.02233 2.12068 A20 2.09241 0.00610 0.00000 0.02554 0.02554 2.11795 A21 2.09241 -0.01143 0.00000 -0.04787 -0.04787 2.04454 A22 2.09836 0.00345 0.00000 0.01443 0.01442 2.11278 A23 2.09241 0.00373 0.00000 0.01562 0.01562 2.10803 A24 2.09241 -0.00718 0.00000 -0.03005 -0.03006 2.06236 D1 3.13965 0.00071 0.00000 0.00237 0.00238 -3.14115 D2 1.04526 0.00413 0.00000 0.02526 0.02522 1.07048 D3 -1.04914 0.00209 0.00000 0.01363 0.01385 -1.03528 D4 -1.04914 -0.00172 0.00000 -0.01295 -0.01318 -1.06232 D5 3.13965 0.00170 0.00000 0.00995 0.00966 -3.13387 D6 1.04526 -0.00034 0.00000 -0.00169 -0.00171 1.04355 D7 1.04526 -0.00470 0.00000 -0.03476 -0.03470 1.01056 D8 -1.04914 -0.00128 0.00000 -0.01186 -0.01186 -1.06099 D9 3.13965 -0.00332 0.00000 -0.02350 -0.02322 3.11643 D10 0.00000 -0.00333 0.00000 -0.01976 -0.01966 -0.01966 D11 3.14159 -0.00207 0.00000 -0.00592 -0.00601 3.13558 D12 -2.09440 0.00362 0.00000 0.02048 0.01981 -2.07459 D13 1.04720 0.00488 0.00000 0.03433 0.03346 1.08066 D14 2.09440 0.00035 0.00000 0.00970 0.01056 2.10496 D15 -1.04720 0.00161 0.00000 0.02355 0.02421 -1.02298 D16 2.09440 -0.00192 0.00000 -0.01664 -0.01653 2.07787 D17 -1.04720 -0.00215 0.00000 -0.01911 -0.01898 -1.06618 D18 -2.09440 0.00142 0.00000 0.00325 0.00317 -2.09122 D19 1.04720 0.00120 0.00000 0.00079 0.00072 1.04791 D20 0.00000 -0.00197 0.00000 -0.01751 -0.01756 -0.01756 D21 3.14159 -0.00219 0.00000 -0.01997 -0.02001 3.12158 D22 0.00000 -0.00102 0.00000 -0.00944 -0.00943 -0.00943 D23 3.14159 -0.00043 0.00000 -0.00392 -0.00392 3.13768 D24 -3.14159 -0.00124 0.00000 -0.01191 -0.01191 3.12968 D25 0.00000 -0.00066 0.00000 -0.00639 -0.00640 -0.00640 D26 -1.94649 -0.04266 0.00000 -0.40473 -0.40487 -2.35136 D27 1.19510 -0.04230 0.00000 -0.40129 -0.40143 0.79367 D28 1.19510 -0.04140 0.00000 -0.39088 -0.39075 0.80435 D29 -1.94649 -0.04104 0.00000 -0.38745 -0.38731 -2.33381 Item Value Threshold Converged? Maximum Force 0.042658 0.000450 NO RMS Force 0.013056 0.000300 NO Maximum Displacement 0.780708 0.001800 NO RMS Displacement 0.131912 0.001200 NO Predicted change in Energy=-6.581232D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.061703 5.913727 -0.028067 2 1 0 -5.980909 5.896978 -0.016223 3 1 0 -7.433240 5.380481 0.830017 4 6 0 -7.537400 7.396283 0.037934 5 1 0 -8.617159 7.428454 0.027297 6 1 0 -7.161614 7.911299 -0.833930 7 6 0 -7.038710 8.108166 1.300092 8 1 0 -6.404492 8.964543 1.174539 9 6 0 -7.568121 5.152681 -1.259806 10 1 0 -6.820210 4.743284 -1.921649 11 6 0 -8.893760 4.999491 -1.538424 12 1 0 -9.299376 4.048161 -1.840032 13 1 0 -9.580343 5.826854 -1.469133 14 6 0 -7.353961 7.719825 2.520712 15 1 0 -7.993993 6.875239 2.684464 16 1 0 -6.979880 8.245013 3.377453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080989 0.000000 3 H 1.076429 1.758453 0.000000 4 C 1.558402 2.161831 2.168341 0.000000 5 H 2.171844 3.049119 2.498042 1.080291 0.000000 6 H 2.156314 2.473904 3.040977 1.080094 1.758824 7 C 2.565170 2.782262 2.795870 1.532485 2.138579 8 H 3.344498 3.317724 3.744665 2.243833 2.927734 9 C 1.533894 2.149353 2.106524 2.592070 2.817136 10 H 2.239175 2.380354 2.890240 3.375312 3.773268 11 C 2.544295 3.406946 2.808520 3.173205 2.903076 12 H 3.430850 4.213862 3.519474 4.223889 3.921571 13 H 2.903061 3.882240 3.177324 2.984623 2.394190 14 C 3.137464 3.412343 2.887432 2.510481 2.810282 15 H 3.025145 3.507594 2.446982 2.735706 2.784766 16 H 4.127852 4.245969 3.860119 3.490495 3.817198 6 7 8 9 10 6 H 0.000000 7 C 2.146605 0.000000 8 H 2.390921 1.073022 0.000000 9 C 2.820743 3.945662 4.670156 0.000000 10 H 3.366899 4.663667 5.251498 1.079357 0.000000 11 C 3.460530 4.600244 5.410939 1.363237 2.124174 12 H 4.528366 5.608443 6.452813 2.133980 2.576067 13 H 3.255556 4.396918 5.188460 2.132455 2.999538 14 C 3.365603 1.319130 2.064703 4.574758 5.373942 15 H 3.761033 2.085464 3.028461 4.325025 5.209537 16 H 4.228491 2.082694 2.387807 5.604705 6.353588 11 12 13 14 15 11 C 0.000000 12 H 1.077274 0.000000 13 H 1.077370 1.838547 0.000000 14 C 5.123259 6.023441 4.945602 0.000000 15 H 4.707526 5.492492 4.568150 1.072278 0.000000 16 H 6.193722 7.086310 6.008269 1.072271 1.839821 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426242 -0.414033 0.602940 2 1 0 -0.170443 -1.336518 1.105059 3 1 0 -0.219993 0.414535 1.258407 4 6 0 0.447005 -0.287685 -0.681620 5 1 0 0.202100 0.631198 -1.194165 6 1 0 0.220082 -1.122402 -1.328425 7 6 0 1.946240 -0.286691 -0.364124 8 1 0 2.546776 -1.072557 -0.780236 9 6 0 -1.936014 -0.383934 0.333655 10 1 0 -2.504366 -1.246776 0.645891 11 6 0 -2.554260 0.662645 -0.283482 12 1 0 -3.475096 1.074769 0.094320 13 1 0 -2.143414 1.111050 -1.172788 14 6 0 2.524699 0.629723 0.387990 15 1 0 1.958382 1.435703 0.811618 16 1 0 3.577402 0.590846 0.588166 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6909056 1.5719688 1.5625511 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6775324205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\2_react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981561 -0.191121 0.002815 -0.001853 Ang= -22.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722905. 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) = -231.636940770 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001281086 0.022051074 -0.023741858 2 1 0.000924994 -0.000582442 0.002154304 3 1 0.001788293 -0.001486398 0.003421157 4 6 0.007377663 0.001634307 0.008719077 5 1 -0.002094247 0.000283927 -0.002531212 6 1 -0.002051488 0.000909803 -0.002146946 7 6 -0.004739710 -0.007619499 0.000481111 8 1 0.001332043 0.000469834 -0.002767810 9 6 -0.034546878 0.005625301 -0.005059846 10 1 -0.001141030 -0.027359094 0.018282753 11 6 0.035929688 0.004414021 0.003675450 12 1 0.004715887 0.009257243 -0.030537738 13 1 -0.006632529 -0.009461723 0.030323363 14 6 0.002524950 0.004448358 -0.006494832 15 1 -0.000690964 -0.000696464 0.003735148 16 1 -0.001415585 -0.001888250 0.002487879 ------------------------------------------------------------------- Cartesian Forces: Max 0.035929688 RMS 0.012218364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034255389 RMS 0.008185791 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.23D-02 DEPred=-6.58D-02 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 8.18D-01 DXNew= 5.0454D-01 2.4550D+00 Trust test= 9.47D-01 RLast= 8.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01227 0.01253 Eigenvalues --- 0.02663 0.02681 0.02681 0.03007 0.04004 Eigenvalues --- 0.04068 0.05282 0.05359 0.09083 0.09433 Eigenvalues --- 0.12693 0.12929 0.15710 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16165 0.21350 0.22001 Eigenvalues --- 0.22043 0.22650 0.28332 0.28519 0.28861 Eigenvalues --- 0.36910 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37421 Eigenvalues --- 0.51752 0.62474 RFO step: Lambda=-3.45935651D-02 EMin= 2.36810493D-03 Quartic linear search produced a step of 1.28364. Iteration 1 RMS(Cart)= 0.06906862 RMS(Int)= 0.11855076 Iteration 2 RMS(Cart)= 0.05870182 RMS(Int)= 0.07019650 Iteration 3 RMS(Cart)= 0.05882299 RMS(Int)= 0.02215436 Iteration 4 RMS(Cart)= 0.02650760 RMS(Int)= 0.00115026 Iteration 5 RMS(Cart)= 0.00114778 RMS(Int)= 0.00033762 Iteration 6 RMS(Cart)= 0.00000166 RMS(Int)= 0.00033762 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04277 0.00096 0.02666 -0.02117 0.00549 2.04826 R2 2.03416 0.00285 0.01560 -0.00097 0.01462 2.04878 R3 2.94495 -0.00235 0.04464 -0.05945 -0.01482 2.93014 R4 2.89864 -0.00415 -0.01481 -0.01159 -0.02640 2.87224 R5 2.04145 0.00213 0.02496 -0.01368 0.01128 2.05273 R6 2.04108 0.00145 0.02449 -0.01658 0.00791 2.04899 R7 2.89598 -0.00554 -0.01823 -0.01698 -0.03521 2.86077 R8 2.02772 0.00149 0.00733 0.00028 0.00761 2.03533 R9 2.49280 -0.00090 -0.08750 0.07973 -0.00776 2.48503 R10 2.03969 -0.00162 0.02270 -0.03020 -0.00750 2.03219 R11 2.57614 -0.03426 0.01950 -0.13973 -0.12023 2.45591 R12 2.03575 -0.00140 0.01765 -0.02417 -0.00652 2.02923 R13 2.03593 -0.00109 0.01788 -0.02284 -0.00496 2.03097 R14 2.02631 0.00153 0.00552 0.00227 0.00779 2.03410 R15 2.02630 0.00057 0.00551 -0.00252 0.00299 2.02929 A1 1.90571 -0.00130 -0.00632 -0.01972 -0.02676 1.87895 A2 1.89596 -0.00006 -0.01883 0.01622 -0.00359 1.89237 A3 1.90838 0.00012 -0.00290 0.00566 0.00174 1.91012 A4 1.90938 -0.00054 -0.00160 -0.00315 -0.00374 1.90564 A5 1.85500 0.00022 -0.07142 0.08783 0.01612 1.87112 A6 1.98803 0.00145 0.09936 -0.08508 0.01403 2.00206 A7 1.91029 0.00034 -0.00044 0.00094 0.00036 1.91065 A8 1.88939 0.00031 -0.02727 0.02981 0.00243 1.89182 A9 1.95786 -0.00125 0.06062 -0.06832 -0.00776 1.95010 A10 1.90244 -0.00161 -0.01051 -0.01410 -0.02490 1.87754 A11 1.89603 0.00118 -0.01875 0.03530 0.01619 1.91222 A12 1.90721 0.00099 -0.00439 0.01698 0.01277 1.91998 A13 2.05636 -0.00492 -0.04628 0.00226 -0.04402 2.01234 A14 2.15026 0.00452 0.06663 -0.03233 0.03430 2.18456 A15 2.07656 0.00040 -0.02035 0.03007 0.00972 2.08629 A16 2.03959 -0.00316 -0.06780 0.04514 -0.02274 2.01686 A17 2.14233 0.00546 0.05644 -0.01429 0.04208 2.18441 A18 2.10118 -0.00230 0.01126 -0.03045 -0.01927 2.08192 A19 2.12068 0.00065 0.02866 -0.02388 0.00477 2.12545 A20 2.11795 0.00192 0.03278 -0.01503 0.01773 2.13569 A21 2.04454 -0.00257 -0.06145 0.03895 -0.02251 2.02204 A22 2.11278 0.00250 0.01852 0.00634 0.02485 2.13763 A23 2.10803 0.00217 0.02005 0.00125 0.02129 2.12933 A24 2.06236 -0.00468 -0.03858 -0.00754 -0.04613 2.01623 D1 -3.14115 0.00009 0.00306 -0.00338 -0.00033 -3.14148 D2 1.07048 0.00165 0.03238 -0.00433 0.02796 1.09844 D3 -1.03528 0.00100 0.01778 -0.00276 0.01527 -1.02001 D4 -1.06232 -0.00183 -0.01692 -0.01948 -0.03666 -1.09898 D5 -3.13387 -0.00027 0.01240 -0.02043 -0.00838 3.14093 D6 1.04355 -0.00093 -0.00220 -0.01886 -0.02106 1.02248 D7 1.01056 -0.00099 -0.04454 0.03496 -0.00948 1.00108 D8 -1.06099 0.00057 -0.01522 0.03401 0.01880 -1.04219 D9 3.11643 -0.00009 -0.02981 0.03558 0.00612 3.12255 D10 -0.01966 -0.00019 -0.02524 0.04172 0.01657 -0.00309 D11 3.13558 -0.00031 -0.00771 0.00847 0.00062 3.13620 D12 -2.07459 0.00116 0.02543 0.01371 0.03839 -2.03620 D13 1.08066 0.00105 0.04295 -0.01954 0.02243 1.10309 D14 2.10496 0.00081 0.01356 0.00841 0.02298 2.12794 D15 -1.02298 0.00070 0.03108 -0.02484 0.00702 -1.01596 D16 2.07787 -0.00055 -0.02122 0.00550 -0.01557 2.06230 D17 -1.06618 -0.00059 -0.02437 0.00906 -0.01515 -1.08133 D18 -2.09122 -0.00013 0.00407 -0.01306 -0.00910 -2.10033 D19 1.04791 -0.00016 0.00092 -0.00950 -0.00869 1.03923 D20 -0.01756 -0.00081 -0.02254 0.00037 -0.02221 -0.03977 D21 3.12158 -0.00084 -0.02569 0.00393 -0.02179 3.09979 D22 -0.00943 -0.00003 -0.01211 0.01650 0.00440 -0.00503 D23 3.13768 -0.00002 -0.00503 0.00656 0.00154 3.13921 D24 3.12968 -0.00008 -0.01529 0.02006 0.00476 3.13444 D25 -0.00640 -0.00006 -0.00821 0.01012 0.00190 -0.00450 D26 -2.35136 -0.02787 -0.51970 -0.15511 -0.67498 -3.02634 D27 0.79367 -0.02808 -0.51529 -0.16834 -0.68380 0.10987 D28 0.80435 -0.02799 -0.50158 -0.19007 -0.69148 0.11287 D29 -2.33381 -0.02819 -0.49717 -0.20331 -0.70030 -3.03411 Item Value Threshold Converged? Maximum Force 0.034255 0.000450 NO RMS Force 0.008186 0.000300 NO Maximum Displacement 0.977976 0.001800 NO RMS Displacement 0.197438 0.001200 NO Predicted change in Energy=-5.286278D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.105203 5.910096 -0.013607 2 1 0 -6.022542 5.868718 0.017319 3 1 0 -7.479023 5.401396 0.867814 4 6 0 -7.540333 7.397603 0.033590 5 1 0 -8.624447 7.458886 0.003545 6 1 0 -7.159686 7.893687 -0.852224 7 6 0 -7.027627 8.092437 1.277009 8 1 0 -6.357322 8.916767 1.100343 9 6 0 -7.606555 5.139548 -1.224010 10 1 0 -6.844746 4.693965 -1.838468 11 6 0 -8.855445 4.988531 -1.550295 12 1 0 -9.155478 4.347122 -2.357555 13 1 0 -9.650756 5.490421 -1.030044 14 6 0 -7.340746 7.764608 2.511419 15 1 0 -8.010445 6.954073 2.742017 16 1 0 -6.944517 8.292620 3.358393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083893 0.000000 3 H 1.084168 1.750163 0.000000 4 C 1.550562 2.154401 2.164377 0.000000 5 H 2.169596 3.049383 2.508430 1.086260 0.000000 6 H 2.154270 2.479859 3.044999 1.084277 1.751262 7 C 2.536596 2.746259 2.759148 1.513854 2.138442 8 H 3.292458 3.252018 3.697312 2.201213 2.910024 9 C 1.519925 2.140487 2.112002 2.585489 2.814663 10 H 2.208377 2.345210 2.868227 3.361265 3.768970 11 C 2.504803 3.355217 2.812871 3.168886 2.927530 12 H 3.484337 4.215515 3.784837 4.199011 3.942063 13 H 2.772925 3.795262 2.885517 3.036864 2.448769 14 C 3.141728 3.398911 2.881897 2.512800 2.833864 15 H 3.082664 3.543125 2.491155 2.784475 2.851502 16 H 4.131903 4.229434 3.853291 3.494334 3.843472 6 7 8 9 10 6 H 0.000000 7 C 2.142563 0.000000 8 H 2.345847 1.077052 0.000000 9 C 2.814818 3.912775 4.607666 0.000000 10 H 3.363047 4.614028 5.167809 1.075386 0.000000 11 C 3.435525 4.579170 5.357008 1.299613 2.052491 12 H 4.339047 5.636061 6.377177 2.076542 2.393581 13 H 3.465940 4.355891 5.208177 2.083145 3.026811 14 C 3.370984 1.315022 2.070200 4.573294 5.347559 15 H 3.811198 2.099536 3.046322 4.380068 5.239063 16 H 4.234942 2.092639 2.415191 5.601657 6.321996 11 12 13 14 15 11 C 0.000000 12 H 1.073822 0.000000 13 H 1.074744 1.820636 0.000000 14 C 5.147663 6.219274 4.801045 0.000000 15 H 4.795969 5.840627 4.365929 1.076401 0.000000 16 H 6.218027 7.288851 5.868085 1.073852 1.818744 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428830 -0.309098 0.628503 2 1 0 -0.174477 -1.160188 1.249611 3 1 0 -0.192126 0.588805 1.188112 4 6 0 0.445633 -0.357413 -0.651036 5 1 0 0.204207 0.489611 -1.286823 6 1 0 0.199322 -1.259485 -1.199902 7 6 0 1.923031 -0.338880 -0.321329 8 1 0 2.475509 -1.208692 -0.634756 9 6 0 -1.927255 -0.298369 0.373985 10 1 0 -2.480392 -1.102193 0.826049 11 6 0 -2.560473 0.592210 -0.329506 12 1 0 -3.632510 0.607972 -0.389349 13 1 0 -2.048902 1.359129 -0.881959 14 6 0 2.548550 0.637833 0.298380 15 1 0 2.044636 1.530678 0.626306 16 1 0 3.600793 0.596667 0.508731 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2473452 1.5725101 1.5649677 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1764487993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 8.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\2_react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998426 0.056036 -0.001321 0.001702 Ang= 6.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722963. 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) = -231.684199709 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000656331 -0.001984085 -0.000337316 2 1 -0.000830917 -0.000302810 0.001101181 3 1 0.002353527 0.002075992 0.002222328 4 6 -0.003497791 -0.003610242 -0.002668146 5 1 0.001412188 -0.000356577 -0.000885883 6 1 -0.001281490 0.000293137 0.000901114 7 6 0.003152687 0.004417318 -0.001636251 8 1 0.000110255 -0.000748489 0.002158755 9 6 0.023802739 0.007274555 0.001945312 10 1 -0.000081741 -0.004443419 0.002065586 11 6 -0.022968389 -0.002827021 -0.005898618 12 1 0.000075943 0.003801254 -0.002972018 13 1 -0.000767465 -0.003645343 0.003024927 14 6 -0.001630171 -0.000995481 0.002990440 15 1 0.000343160 0.000702396 -0.001166994 16 1 0.000463796 0.000348814 -0.000844418 ------------------------------------------------------------------- Cartesian Forces: Max 0.023802739 RMS 0.005354151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024514508 RMS 0.003432360 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.73D-02 DEPred=-5.29D-02 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 1.39D+00 DXNew= 8.4853D-01 4.1668D+00 Trust test= 8.94D-01 RLast= 1.39D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01258 0.01260 Eigenvalues --- 0.02681 0.02681 0.02685 0.03393 0.03929 Eigenvalues --- 0.04050 0.05252 0.05345 0.09036 0.09592 Eigenvalues --- 0.12681 0.13056 0.15752 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16158 0.21431 0.22000 Eigenvalues --- 0.22051 0.22661 0.28376 0.28522 0.28869 Eigenvalues --- 0.36942 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37421 Eigenvalues --- 0.52206 0.64949 RFO step: Lambda=-3.08234451D-03 EMin= 2.36710661D-03 Quartic linear search produced a step of 0.09261. Iteration 1 RMS(Cart)= 0.07000831 RMS(Int)= 0.00393850 Iteration 2 RMS(Cart)= 0.00431524 RMS(Int)= 0.00010996 Iteration 3 RMS(Cart)= 0.00001905 RMS(Int)= 0.00010856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04826 -0.00079 0.00051 -0.00370 -0.00319 2.04507 R2 2.04878 0.00002 0.00135 -0.00084 0.00051 2.04929 R3 2.93014 0.00027 -0.00137 -0.00128 -0.00265 2.92749 R4 2.87224 0.00136 -0.00244 0.00614 0.00369 2.87593 R5 2.05273 -0.00141 0.00104 -0.00544 -0.00439 2.04834 R6 2.04899 -0.00105 0.00073 -0.00437 -0.00364 2.04535 R7 2.86077 0.00377 -0.00326 0.01548 0.01222 2.87299 R8 2.03533 -0.00086 0.00071 -0.00292 -0.00221 2.03312 R9 2.48503 0.00110 -0.00072 0.00655 0.00583 2.49086 R10 2.03219 0.00060 -0.00069 0.00062 -0.00007 2.03211 R11 2.45591 0.02451 -0.01113 0.04887 0.03773 2.49365 R12 2.02923 -0.00006 -0.00060 -0.00104 -0.00164 2.02759 R13 2.03097 0.00033 -0.00046 0.00006 -0.00040 2.03058 R14 2.03410 -0.00099 0.00072 -0.00321 -0.00249 2.03161 R15 2.02929 -0.00032 0.00028 -0.00124 -0.00097 2.02832 A1 1.87895 -0.00175 -0.00248 -0.01132 -0.01399 1.86496 A2 1.89237 0.00189 -0.00033 -0.00198 -0.00260 1.88977 A3 1.91012 0.00169 0.00016 0.00069 0.00037 1.91049 A4 1.90564 0.00020 -0.00035 0.00092 0.00096 1.90660 A5 1.87112 0.00478 0.00149 0.04991 0.05148 1.92260 A6 2.00206 -0.00663 0.00130 -0.03694 -0.03567 1.96639 A7 1.91065 -0.00061 0.00003 0.00007 0.00002 1.91068 A8 1.89182 -0.00008 0.00022 0.00045 0.00069 1.89250 A9 1.95010 0.00172 -0.00072 0.00732 0.00657 1.95667 A10 1.87754 -0.00028 -0.00231 -0.00842 -0.01071 1.86684 A11 1.91222 0.00018 0.00150 0.00872 0.01018 1.92240 A12 1.91998 -0.00101 0.00118 -0.00884 -0.00764 1.91234 A13 2.01234 0.00284 -0.00408 0.02074 0.01667 2.02901 A14 2.18456 -0.00156 0.00318 -0.01172 -0.00855 2.17601 A15 2.08629 -0.00129 0.00090 -0.00902 -0.00812 2.07817 A16 2.01686 0.00090 -0.00211 0.00944 0.00725 2.02411 A17 2.18441 -0.00093 0.00390 -0.00815 -0.00433 2.18007 A18 2.08192 0.00003 -0.00178 -0.00133 -0.00319 2.07872 A19 2.12545 0.00024 0.00044 -0.00027 0.00017 2.12562 A20 2.13569 0.00015 0.00164 -0.00123 0.00041 2.13609 A21 2.02204 -0.00039 -0.00208 0.00151 -0.00057 2.02146 A22 2.13763 -0.00066 0.00230 -0.00587 -0.00357 2.13406 A23 2.12933 -0.00065 0.00197 -0.00581 -0.00384 2.12548 A24 2.01623 0.00131 -0.00427 0.01168 0.00740 2.02363 D1 -3.14148 -0.00048 -0.00003 0.00616 0.00622 -3.13526 D2 1.09844 0.00024 0.00259 0.01594 0.01862 1.11705 D3 -1.02001 0.00046 0.00141 0.02204 0.02355 -0.99646 D4 -1.09898 -0.00141 -0.00340 -0.00795 -0.01136 -1.11035 D5 3.14093 -0.00069 -0.00078 0.00183 0.00103 -3.14122 D6 1.02248 -0.00046 -0.00195 0.00793 0.00596 1.02845 D7 1.00108 0.00046 -0.00088 0.03228 0.03133 1.03241 D8 -1.04219 0.00118 0.00174 0.04205 0.04372 -0.99847 D9 3.12255 0.00140 0.00057 0.04816 0.04865 -3.11198 D10 -0.00309 0.00080 0.00153 -0.01105 -0.00946 -0.01255 D11 3.13620 0.00053 0.00006 -0.03293 -0.03286 3.10334 D12 -2.03620 -0.00064 0.00355 -0.02543 -0.02209 -2.05829 D13 1.10309 -0.00091 0.00208 -0.04730 -0.04550 1.05759 D14 2.12794 -0.00011 0.00213 -0.03917 -0.03681 2.09113 D15 -1.01596 -0.00038 0.00065 -0.06105 -0.06021 -1.07617 D16 2.06230 -0.00052 -0.00144 -0.08649 -0.08797 1.97433 D17 -1.08133 -0.00052 -0.00140 -0.08578 -0.08722 -1.16856 D18 -2.10033 -0.00004 -0.00084 -0.07560 -0.07641 -2.17673 D19 1.03923 -0.00004 -0.00080 -0.07489 -0.07566 0.96357 D20 -0.03977 -0.00087 -0.00206 -0.08589 -0.08795 -0.12772 D21 3.09979 -0.00087 -0.00202 -0.08518 -0.08720 3.01258 D22 -0.00503 -0.00018 0.00041 -0.00521 -0.00480 -0.00982 D23 3.13921 -0.00010 0.00014 -0.00303 -0.00289 3.13632 D24 3.13444 -0.00018 0.00044 -0.00444 -0.00400 3.13044 D25 -0.00450 -0.00010 0.00018 -0.00227 -0.00209 -0.00660 D26 -3.02634 -0.00401 -0.06251 -0.03197 -0.09452 -3.12086 D27 0.10987 -0.00396 -0.06333 -0.03021 -0.09357 0.01629 D28 0.11287 -0.00429 -0.06404 -0.05459 -0.11859 -0.00572 D29 -3.03411 -0.00424 -0.06485 -0.05283 -0.11764 3.13143 Item Value Threshold Converged? Maximum Force 0.024515 0.000450 NO RMS Force 0.003432 0.000300 NO Maximum Displacement 0.257535 0.001800 NO RMS Displacement 0.070453 0.001200 NO Predicted change in Energy=-2.126409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.097717 5.881153 -0.002920 2 1 0 -6.016252 5.850546 0.022883 3 1 0 -7.448031 5.371476 0.887877 4 6 0 -7.543123 7.363996 0.048884 5 1 0 -8.625605 7.417008 0.030491 6 1 0 -7.187477 7.859589 -0.845203 7 6 0 -7.004583 8.080656 1.276789 8 1 0 -6.282720 8.857656 1.095942 9 6 0 -7.595771 5.162365 -1.248473 10 1 0 -6.836702 4.760020 -1.895237 11 6 0 -8.865456 4.983061 -1.559993 12 1 0 -9.160951 4.451204 -2.443757 13 1 0 -9.666402 5.354139 -0.947286 14 6 0 -7.361540 7.814228 2.517356 15 1 0 -8.085400 7.056075 2.756172 16 1 0 -6.947139 8.347306 3.351719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082206 0.000000 3 H 1.084440 1.740033 0.000000 4 C 1.549159 2.150009 2.164044 0.000000 5 H 2.166659 3.043449 2.511174 1.083935 0.000000 6 H 2.152141 2.482256 3.043380 1.082354 1.740957 7 C 2.546398 2.742711 2.772644 1.520321 2.149744 8 H 3.275865 3.203930 3.681669 2.217198 2.949536 9 C 1.521879 2.141219 2.151638 2.555990 2.789215 10 H 2.214933 2.354054 2.914331 3.325557 3.737404 11 C 2.521100 3.372831 2.855176 3.163211 2.917408 12 H 3.501339 4.234572 3.857562 4.161128 3.899294 13 H 2.787061 3.809362 2.879113 3.088720 2.508931 14 C 3.187189 3.447933 2.937638 2.515757 2.817826 15 H 3.157301 3.633943 2.595118 2.778180 2.802040 16 H 4.166316 4.263978 3.895764 3.497258 3.835786 6 7 8 9 10 6 H 0.000000 7 C 2.141301 0.000000 8 H 2.362787 1.075881 0.000000 9 C 2.757598 3.904211 4.568977 0.000000 10 H 3.291344 4.595275 5.103397 1.075347 0.000000 11 C 3.406018 4.594047 5.360690 1.319582 2.068328 12 H 4.250537 5.627193 6.342752 2.093859 2.407982 13 H 3.526014 4.411993 5.281923 2.101191 3.042826 14 C 3.367367 1.318109 2.067127 4.611801 5.392089 15 H 3.797605 2.099168 3.041663 4.456798 5.335421 16 H 4.231995 2.092783 2.406333 5.632614 6.356993 11 12 13 14 15 11 C 0.000000 12 H 1.072953 0.000000 13 H 1.074534 1.819396 0.000000 14 C 5.186718 6.257832 4.834064 0.000000 15 H 4.851304 5.914510 4.371699 1.075083 0.000000 16 H 6.254838 7.325853 5.902108 1.073341 1.821426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437052 -0.411493 0.594166 2 1 0 -0.181958 -1.362989 1.042219 3 1 0 -0.184472 0.354956 1.318575 4 6 0 0.433247 -0.222524 -0.673416 5 1 0 0.197543 0.729499 -1.134948 6 1 0 0.170596 -0.992928 -1.386846 7 6 0 1.919663 -0.300579 -0.363818 8 1 0 2.447774 -1.143057 -0.774731 9 6 0 -1.928277 -0.376717 0.292250 10 1 0 -2.480673 -1.264182 0.544511 11 6 0 -2.571374 0.655922 -0.219003 12 1 0 -3.629591 0.632233 -0.394624 13 1 0 -2.073766 1.571418 -0.481447 14 6 0 2.582573 0.580663 0.358243 15 1 0 2.108687 1.446313 0.784722 16 1 0 3.633182 0.477103 0.552041 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3129268 1.5634749 1.5461376 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5669235083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\2_react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996257 -0.086423 -0.001345 0.001483 Ang= -9.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722949. 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) = -231.686255635 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000106981 -0.000832529 -0.001128980 2 1 0.000880402 -0.000467931 0.000149790 3 1 -0.000781623 0.000159647 -0.000567637 4 6 -0.000433565 0.001774660 0.000509039 5 1 0.000063488 -0.000545630 0.000866804 6 1 -0.000120519 0.000418980 -0.000657446 7 6 -0.001074087 0.000039439 0.001461531 8 1 0.000630895 -0.000820132 0.000026532 9 6 -0.003242993 -0.001914802 0.001228635 10 1 -0.000125696 0.000620146 -0.000849353 11 6 0.003469665 0.000762478 0.001247391 12 1 0.000426278 0.000309898 -0.000750516 13 1 0.000247796 -0.000066213 0.000791024 14 6 -0.000167122 0.000520479 -0.001723665 15 1 -0.000195801 0.000001349 -0.000488918 16 1 0.000315901 0.000040162 -0.000114231 ------------------------------------------------------------------- Cartesian Forces: Max 0.003469665 RMS 0.001018309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004427812 RMS 0.000800571 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 Update second derivatives using D2CorX and points 3 4 DE= -2.06D-03 DEPred=-2.13D-03 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 1.4270D+00 9.9354D-01 Trust test= 9.67D-01 RLast= 3.31D-01 DXMaxT set to 9.94D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00237 0.00239 0.01244 0.01277 Eigenvalues --- 0.02677 0.02681 0.02682 0.03453 0.03992 Eigenvalues --- 0.04060 0.05326 0.05355 0.09116 0.09317 Eigenvalues --- 0.12732 0.12943 0.15590 0.15994 0.16000 Eigenvalues --- 0.16000 0.16036 0.16197 0.21045 0.21996 Eigenvalues --- 0.22014 0.22662 0.28494 0.28799 0.28956 Eigenvalues --- 0.37011 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37280 0.37545 Eigenvalues --- 0.53893 0.69897 RFO step: Lambda=-1.11092705D-03 EMin= 2.08611957D-03 Quartic linear search produced a step of 0.08369. Iteration 1 RMS(Cart)= 0.11635218 RMS(Int)= 0.00742226 Iteration 2 RMS(Cart)= 0.00942450 RMS(Int)= 0.00006727 Iteration 3 RMS(Cart)= 0.00003563 RMS(Int)= 0.00006268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04507 0.00090 -0.00027 0.00205 0.00178 2.04686 R2 2.04929 -0.00029 0.00004 -0.00059 -0.00055 2.04874 R3 2.92749 0.00165 -0.00022 0.00528 0.00506 2.93254 R4 2.87593 -0.00148 0.00031 -0.00521 -0.00490 2.87103 R5 2.04834 -0.00010 -0.00037 -0.00083 -0.00120 2.04714 R6 2.04535 0.00070 -0.00030 0.00147 0.00116 2.04652 R7 2.87299 -0.00095 0.00102 -0.00222 -0.00120 2.87179 R8 2.03312 -0.00017 -0.00019 -0.00071 -0.00089 2.03223 R9 2.49086 -0.00229 0.00049 -0.00342 -0.00293 2.48793 R10 2.03211 0.00019 -0.00001 0.00033 0.00033 2.03244 R11 2.49365 -0.00443 0.00316 -0.00520 -0.00204 2.49161 R12 2.02759 0.00035 -0.00014 0.00059 0.00045 2.02804 R13 2.03058 0.00024 -0.00003 0.00049 0.00046 2.03103 R14 2.03161 0.00002 -0.00021 -0.00019 -0.00040 2.03121 R15 2.02832 0.00005 -0.00008 0.00004 -0.00004 2.02828 A1 1.86496 0.00010 -0.00117 0.00157 0.00037 1.86533 A2 1.88977 0.00028 -0.00022 0.00422 0.00399 1.89375 A3 1.91049 0.00015 0.00003 0.00258 0.00258 1.91306 A4 1.90660 0.00016 0.00008 -0.00110 -0.00098 1.90562 A5 1.92260 -0.00027 0.00431 0.00118 0.00548 1.92808 A6 1.96639 -0.00040 -0.00299 -0.00791 -0.01090 1.95549 A7 1.91068 0.00011 0.00000 -0.00091 -0.00091 1.90976 A8 1.89250 -0.00016 0.00006 0.00012 0.00017 1.89268 A9 1.95667 -0.00014 0.00055 -0.00098 -0.00044 1.95624 A10 1.86684 0.00018 -0.00090 0.00211 0.00122 1.86805 A11 1.92240 -0.00028 0.00085 -0.00283 -0.00198 1.92042 A12 1.91234 0.00030 -0.00064 0.00270 0.00206 1.91440 A13 2.02901 0.00039 0.00139 0.00360 0.00496 2.03396 A14 2.17601 -0.00092 -0.00072 -0.00532 -0.00607 2.16995 A15 2.07817 0.00053 -0.00068 0.00174 0.00103 2.07920 A16 2.02411 0.00098 0.00061 0.00662 0.00695 2.03106 A17 2.18007 -0.00112 -0.00036 -0.00534 -0.00599 2.17409 A18 2.07872 0.00016 -0.00027 -0.00028 -0.00083 2.07789 A19 2.12562 -0.00029 0.00001 -0.00191 -0.00190 2.12372 A20 2.13609 -0.00051 0.00003 -0.00317 -0.00314 2.13295 A21 2.02146 0.00080 -0.00005 0.00510 0.00505 2.02651 A22 2.13406 -0.00049 -0.00030 -0.00343 -0.00373 2.13033 A23 2.12548 -0.00003 -0.00032 -0.00053 -0.00085 2.12464 A24 2.02363 0.00052 0.00062 0.00396 0.00458 2.02821 D1 -3.13526 0.00011 0.00052 0.00637 0.00690 -3.12836 D2 1.11705 -0.00007 0.00156 0.00429 0.00585 1.12290 D3 -0.99646 -0.00025 0.00197 0.00145 0.00343 -0.99304 D4 -1.11035 0.00048 -0.00095 0.00996 0.00900 -1.10134 D5 -3.14122 0.00029 0.00009 0.00788 0.00796 -3.13327 D6 1.02845 0.00012 0.00050 0.00505 0.00554 1.03398 D7 1.03241 -0.00001 0.00262 0.00527 0.00790 1.04031 D8 -0.99847 -0.00020 0.00366 0.00319 0.00685 -0.99162 D9 -3.11198 -0.00038 0.00407 0.00035 0.00443 -3.10756 D10 -0.01255 -0.00073 -0.00079 -0.13936 -0.14017 -0.15272 D11 3.10334 -0.00010 -0.00275 -0.09315 -0.09586 3.00748 D12 -2.05829 -0.00079 -0.00185 -0.14349 -0.14541 -2.20370 D13 1.05759 -0.00016 -0.00381 -0.09728 -0.10109 0.95650 D14 2.09113 -0.00053 -0.00308 -0.13741 -0.14050 1.95063 D15 -1.07617 0.00010 -0.00504 -0.09120 -0.09618 -1.17236 D16 1.97433 -0.00064 -0.00736 -0.18053 -0.18790 1.78642 D17 -1.16856 -0.00045 -0.00730 -0.16546 -0.17275 -1.34131 D18 -2.17673 -0.00079 -0.00639 -0.18438 -0.19078 -2.36751 D19 0.96357 -0.00059 -0.00633 -0.16931 -0.17563 0.78794 D20 -0.12772 -0.00055 -0.00736 -0.18187 -0.18924 -0.31696 D21 3.01258 -0.00036 -0.00730 -0.16680 -0.17409 2.83849 D22 -0.00982 -0.00025 -0.00040 -0.01393 -0.01433 -0.02415 D23 3.13632 -0.00027 -0.00024 -0.01436 -0.01460 3.12172 D24 3.13044 -0.00005 -0.00033 0.00154 0.00119 3.13164 D25 -0.00660 -0.00007 -0.00018 0.00111 0.00092 -0.00567 D26 -3.12086 -0.00089 -0.00791 -0.05532 -0.06318 3.09914 D27 0.01629 -0.00073 -0.00783 -0.04898 -0.05676 -0.04047 D28 -0.00572 -0.00023 -0.00992 -0.00769 -0.01766 -0.02338 D29 3.13143 -0.00007 -0.00985 -0.00135 -0.01124 3.12019 Item Value Threshold Converged? Maximum Force 0.004428 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.361623 0.001800 NO RMS Displacement 0.116485 0.001200 NO Predicted change in Energy=-7.123065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.074300 5.869092 -0.028968 2 1 0 -5.991653 5.836891 -0.021733 3 1 0 -7.410823 5.339643 0.855233 4 6 0 -7.523557 7.351653 0.062543 5 1 0 -8.605739 7.400312 0.069920 6 1 0 -7.188952 7.866711 -0.829408 7 6 0 -6.962962 8.043566 1.293978 8 1 0 -6.122904 8.696525 1.137614 9 6 0 -7.596200 5.191659 -1.284728 10 1 0 -6.862028 4.925492 -2.024247 11 6 0 -8.867449 4.936036 -1.523533 12 1 0 -9.189112 4.489157 -2.444714 13 1 0 -9.640785 5.162776 -0.812418 14 6 0 -7.428624 7.879422 2.514445 15 1 0 -8.271120 7.245403 2.723180 16 1 0 -6.988663 8.376138 3.358080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083150 0.000000 3 H 1.084148 1.740796 0.000000 4 C 1.551836 2.156000 2.165468 0.000000 5 H 2.167883 3.047315 2.508166 1.083301 0.000000 6 H 2.155071 2.491191 3.045212 1.082969 1.741725 7 C 2.547729 2.746626 2.775658 1.519685 2.147280 8 H 3.203193 3.088498 3.606540 2.219524 2.997434 9 C 1.519285 2.141506 2.153067 2.546761 2.780717 10 H 2.217336 2.366065 2.960423 3.267809 3.681140 11 C 2.513901 3.367067 2.818365 3.186988 2.946224 12 H 3.494635 4.232135 3.843863 4.153829 3.890826 13 H 2.774801 3.794177 2.790174 3.168501 2.618474 14 C 3.261276 3.559357 3.033773 2.509855 2.755150 15 H 3.301656 3.835939 2.803793 2.765706 2.678761 16 H 4.214820 4.343380 3.957621 3.492312 3.791988 6 7 8 9 10 6 H 0.000000 7 C 2.142690 0.000000 8 H 2.386258 1.075408 0.000000 9 C 2.743915 3.896677 4.508040 0.000000 10 H 3.191440 4.554470 4.976380 1.075520 0.000000 11 C 3.447900 4.606754 5.362416 1.318501 2.067013 12 H 4.244729 5.618486 6.319545 2.091996 2.404683 13 H 3.650074 4.461680 5.354016 2.098628 3.040777 14 C 3.352456 1.316558 2.065969 4.656809 5.444856 15 H 3.765368 2.095462 3.038849 4.553758 5.468601 16 H 4.223114 2.090881 2.404716 5.662656 6.394720 11 12 13 14 15 11 C 0.000000 12 H 1.073193 0.000000 13 H 1.074776 1.822680 0.000000 14 C 5.199904 6.259910 4.831339 0.000000 15 H 4.870663 5.928468 4.325942 1.074872 0.000000 16 H 6.260534 7.322774 5.895125 1.073319 1.823830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463674 -0.442433 0.590574 2 1 0 -0.230409 -1.406948 1.024755 3 1 0 -0.225837 0.305297 1.338711 4 6 0 0.443246 -0.228630 -0.650385 5 1 0 0.231318 0.738961 -1.089012 6 1 0 0.190106 -0.975622 -1.392508 7 6 0 1.919324 -0.330999 -0.303753 8 1 0 2.411956 -1.250115 -0.566513 9 6 0 -1.939596 -0.387062 0.234463 10 1 0 -2.485388 -1.310315 0.314829 11 6 0 -2.569789 0.695609 -0.176786 12 1 0 -3.606608 0.673592 -0.452946 13 1 0 -2.078983 1.648386 -0.257231 14 6 0 2.607605 0.615214 0.299799 15 1 0 2.165053 1.555188 0.575380 16 1 0 3.646100 0.491385 0.541062 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3097574 1.5655371 1.5211359 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3354131702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\2_react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002284 0.001135 0.001971 Ang= -0.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722907. 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) = -231.687395478 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001025639 -0.001826071 0.000590007 2 1 0.000478555 -0.000293118 0.000188748 3 1 -0.001148516 0.000609094 -0.000148109 4 6 -0.000008328 0.002798441 0.000623194 5 1 -0.000172127 -0.001311159 0.000617312 6 1 -0.000182993 0.000473883 -0.000563969 7 6 -0.000355400 -0.001292657 -0.000579101 8 1 0.000970489 -0.000899975 -0.000499833 9 6 -0.002435556 0.000417299 -0.000654664 10 1 0.000060443 0.001275828 -0.000544727 11 6 0.002515119 -0.000006298 0.000803005 12 1 0.000054452 -0.001034870 0.000313318 13 1 -0.000001869 0.000642035 0.000106867 14 6 -0.000423622 0.000627081 -0.000307122 15 1 -0.000316706 -0.000090734 -0.000124970 16 1 -0.000059579 -0.000088780 0.000180043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002798441 RMS 0.000909685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002619843 RMS 0.000651821 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 4 5 DE= -1.14D-03 DEPred=-7.12D-04 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 5.45D-01 DXNew= 1.6709D+00 1.6340D+00 Trust test= 1.60D+00 RLast= 5.45D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 0 Eigenvalues --- -1.55458 0.00000 0.00238 0.00245 0.01240 Eigenvalues --- 0.01872 0.02672 0.02682 0.02774 0.03995 Eigenvalues --- 0.04044 0.05261 0.05334 0.08040 0.09154 Eigenvalues --- 0.11239 0.12789 0.13548 0.15837 0.15993 Eigenvalues --- 0.16000 0.16002 0.16170 0.18568 0.20919 Eigenvalues --- 0.21997 0.22496 0.26314 0.28404 0.28674 Eigenvalues --- 0.36548 0.36997 0.37213 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37251 0.37346 Eigenvalues --- 0.45515 0.67085 Eigenvalue 2 is 1.78D-06 Eigenvector: D18 D20 D16 D19 D21 1 -0.35102 -0.34858 -0.34590 -0.32239 -0.31995 D17 D12 D14 D10 D13 1 -0.31727 -0.26744 -0.25831 -0.25782 -0.18087 Use linear search instead of GDIIS. RFO step: Lambda=-1.55457788D+00 EMin=-1.55457610D+00 I= 1 Eig= -1.55D+00 Dot1= -9.97D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.97D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.33D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.17950548 RMS(Int)= 0.01263073 Iteration 2 RMS(Cart)= 0.01749812 RMS(Int)= 0.00173112 Iteration 3 RMS(Cart)= 0.00022985 RMS(Int)= 0.00171986 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00171986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04686 0.00049 0.00000 -0.04187 -0.04187 2.00499 R2 2.04874 -0.00006 0.00000 0.02244 0.02244 2.07118 R3 2.93254 0.00033 0.00000 -0.14019 -0.14019 2.79235 R4 2.87103 -0.00066 0.00000 0.08778 0.08778 2.95882 R5 2.04714 0.00012 0.00000 0.02244 0.02244 2.06958 R6 2.04652 0.00063 0.00000 -0.00689 -0.00689 2.03962 R7 2.87179 -0.00194 0.00000 -0.10331 -0.10331 2.76848 R8 2.03223 0.00028 0.00000 0.04614 0.04614 2.07837 R9 2.48793 -0.00001 0.00000 0.21375 0.21375 2.70168 R10 2.03244 0.00010 0.00000 -0.00935 -0.00935 2.02309 R11 2.49161 -0.00262 0.00000 0.16677 0.16677 2.65838 R12 2.02804 0.00015 0.00000 -0.02040 -0.02040 2.00764 R13 2.03103 0.00021 0.00000 -0.00393 -0.00393 2.02711 R14 2.03121 0.00028 0.00000 0.02569 0.02569 2.05690 R15 2.02828 0.00008 0.00000 0.00224 0.00224 2.03052 A1 1.86533 0.00028 0.00000 0.02049 0.01908 1.88441 A2 1.89375 -0.00006 0.00000 -0.04123 -0.04156 1.85220 A3 1.91306 0.00017 0.00000 0.00180 0.00216 1.91523 A4 1.90562 -0.00022 0.00000 -0.04330 -0.04394 1.86168 A5 1.92808 -0.00002 0.00000 0.02838 0.02874 1.95682 A6 1.95549 -0.00013 0.00000 0.03202 0.03229 1.98778 A7 1.90976 0.00004 0.00000 -0.01238 -0.00769 1.90207 A8 1.89268 0.00038 0.00000 0.05772 0.05827 1.95095 A9 1.95624 -0.00183 0.00000 -0.18562 -0.18388 1.77235 A10 1.86805 0.00004 0.00000 -0.01272 -0.01653 1.85152 A11 1.92042 0.00079 0.00000 0.12015 0.11507 2.03548 A12 1.91440 0.00067 0.00000 0.03964 0.03832 1.95272 A13 2.03396 -0.00035 0.00000 -0.08375 -0.08377 1.95020 A14 2.16995 -0.00062 0.00000 0.03366 0.03364 2.20359 A15 2.07920 0.00097 0.00000 0.05023 0.05021 2.12940 A16 2.03106 0.00017 0.00000 -0.09046 -0.09213 1.93892 A17 2.17409 -0.00073 0.00000 0.04422 0.04236 2.21644 A18 2.07789 0.00057 0.00000 0.04808 0.04590 2.12379 A19 2.12372 0.00023 0.00000 0.05834 0.05761 2.18132 A20 2.13295 -0.00042 0.00000 0.01109 0.01036 2.14331 A21 2.02651 0.00019 0.00000 -0.06931 -0.07005 1.95647 A22 2.13033 -0.00035 0.00000 0.01620 0.01618 2.14652 A23 2.12464 0.00036 0.00000 0.04432 0.04430 2.16894 A24 2.02821 -0.00001 0.00000 -0.06055 -0.06057 1.96764 D1 -3.12836 0.00016 0.00000 0.00476 0.00260 -3.12575 D2 1.12290 -0.00012 0.00000 -0.00557 -0.00634 1.11656 D3 -0.99304 -0.00005 0.00000 0.02378 0.02522 -0.96782 D4 -1.10134 0.00033 0.00000 -0.01715 -0.01824 -1.11958 D5 -3.13327 0.00006 0.00000 -0.02748 -0.02718 3.12274 D6 1.03398 0.00013 0.00000 0.00187 0.00437 1.03835 D7 1.04031 0.00007 0.00000 0.00999 0.00826 1.04857 D8 -0.99162 -0.00020 0.00000 -0.00033 -0.00068 -0.99230 D9 -3.10756 -0.00013 0.00000 0.02902 0.03088 -3.07668 D10 -0.15272 -0.00031 0.00000 0.05234 0.05061 -0.10211 D11 3.00748 -0.00062 0.00000 -0.06561 -0.06383 2.94365 D12 -2.20370 -0.00074 0.00000 0.00928 0.00768 -2.19601 D13 0.95650 -0.00105 0.00000 -0.10867 -0.10676 0.84975 D14 1.95063 -0.00036 0.00000 0.02246 0.02052 1.97115 D15 -1.17236 -0.00067 0.00000 -0.09549 -0.09392 -1.26628 D16 1.78642 -0.00064 0.00000 -0.00050 0.00212 1.78854 D17 -1.34131 -0.00055 0.00000 -0.01300 -0.01002 -1.35133 D18 -2.36751 -0.00129 0.00000 -0.05832 -0.06276 -2.43027 D19 0.78794 -0.00119 0.00000 -0.07082 -0.07490 0.71305 D20 -0.31696 -0.00037 0.00000 0.02110 0.02238 -0.29458 D21 2.83849 -0.00028 0.00000 0.00860 0.01025 2.84874 D22 -0.02415 -0.00017 0.00000 0.00983 0.01008 -0.01407 D23 3.12172 -0.00010 0.00000 0.02093 0.02118 -3.14028 D24 3.13164 -0.00007 0.00000 -0.00198 -0.00223 3.12941 D25 -0.00567 0.00001 0.00000 0.00912 0.00888 0.00320 D26 3.09914 0.00108 0.00000 0.24310 0.24540 -2.93864 D27 -0.04047 0.00062 0.00000 0.16619 0.16854 0.12807 D28 -0.02338 0.00077 0.00000 0.12357 0.12123 0.09785 D29 3.12019 0.00031 0.00000 0.04667 0.04436 -3.11863 Item Value Threshold Converged? Maximum Force 0.002620 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.633225 0.001800 NO RMS Displacement 0.186704 0.001200 NO Predicted change in Energy=-2.803537D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.134041 6.051534 0.000995 2 1 0 -6.074536 6.053907 0.057168 3 1 0 -7.520771 5.611702 0.927414 4 6 0 -7.548102 7.469984 0.000213 5 1 0 -8.641285 7.521922 -0.040508 6 1 0 -7.191170 7.990902 -0.875103 7 6 0 -6.912642 7.961687 1.225241 8 1 0 -6.001243 8.537819 1.008356 9 6 0 -7.594493 5.255826 -1.266431 10 1 0 -6.755741 4.966998 -1.865764 11 6 0 -8.901839 4.837775 -1.574714 12 1 0 -9.156490 4.154069 -2.346972 13 1 0 -9.757361 5.133042 -0.998882 14 6 0 -7.373924 7.747926 2.561460 15 1 0 -8.279200 7.190002 2.793742 16 1 0 -6.882032 8.125384 3.439030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.060995 0.000000 3 H 1.096022 1.744841 0.000000 4 C 1.477649 2.044483 2.076935 0.000000 5 H 2.106075 2.958515 2.416892 1.095174 0.000000 6 H 2.128840 2.422385 3.003048 1.079321 1.737620 7 C 2.279580 2.388816 2.445599 1.465017 2.187172 8 H 2.911979 2.660817 3.298132 2.132931 3.016949 9 C 1.565738 2.167744 2.223744 2.551281 2.780981 10 H 2.191829 2.311509 2.966944 3.220969 3.662578 11 C 2.661048 3.483627 2.960904 3.352838 3.102631 12 H 3.633678 4.345999 3.939780 4.369380 4.114322 13 H 2.953843 3.940359 2.990328 3.367538 2.805504 14 C 3.080791 3.290834 2.693534 2.582165 2.903019 15 H 3.225979 3.693250 2.559185 2.901155 2.876501 16 H 4.022990 4.047228 3.610374 3.563518 3.945419 6 7 8 9 10 6 H 0.000000 7 C 2.118933 0.000000 8 H 2.294005 1.099825 0.000000 9 C 2.792213 3.740994 4.299370 0.000000 10 H 3.211698 4.306633 4.645491 1.070574 0.000000 11 C 3.654867 4.642788 5.364329 1.406754 2.169596 12 H 4.555236 5.682738 6.358543 2.195739 2.579925 13 H 3.842919 4.586979 5.452516 2.182809 3.128702 14 C 3.449986 1.429669 2.218178 4.572960 5.264601 15 H 3.909690 2.218823 3.192695 4.549161 5.382720 16 H 4.327285 2.220044 2.618027 5.557277 6.175127 11 12 13 14 15 11 C 0.000000 12 H 1.062395 0.000000 13 H 1.072698 1.771096 0.000000 14 C 5.283128 6.339247 5.019405 0.000000 15 H 5.000406 6.034358 4.560706 1.088466 0.000000 16 H 6.326581 7.377149 6.075911 1.074506 1.800948 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315417 -0.281301 0.550280 2 1 0 0.001486 -1.072326 1.182389 3 1 0 -0.001923 0.663803 1.008281 4 6 0 0.456625 -0.422105 -0.701748 5 1 0 0.176144 0.385735 -1.385949 6 1 0 0.223566 -1.342765 -1.214586 7 6 0 1.833158 -0.409671 -0.200472 8 1 0 2.265338 -1.420615 -0.171721 9 6 0 -1.866649 -0.353470 0.350262 10 1 0 -2.272916 -1.234413 0.803046 11 6 0 -2.692120 0.627914 -0.228047 12 1 0 -3.753936 0.628521 -0.192979 13 1 0 -2.303600 1.507005 -0.704422 14 6 0 2.571118 0.741989 0.215519 15 1 0 2.163216 1.750624 0.183406 16 1 0 3.582337 0.714293 0.577778 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8185844 1.5799397 1.5258373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2970235173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\2_react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993613 0.112134 -0.008825 -0.009023 Ang= 12.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722825. 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) = -231.642506271 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.025912866 -0.049304785 -0.027593373 2 1 0.017165739 -0.011640026 -0.001245927 3 1 0.003751076 -0.004118521 -0.013228838 4 6 -0.033568278 0.011019014 -0.009104405 5 1 0.007397235 0.004846634 0.008171072 6 1 0.003690779 0.001268677 -0.001191125 7 6 -0.019805760 0.034849648 0.117684584 8 1 -0.010638490 -0.008427619 0.017334054 9 6 -0.070245149 -0.025476108 0.002901251 10 1 -0.004475008 -0.006836071 -0.008959366 11 6 0.081211186 0.031124191 0.031784231 12 1 0.008412534 -0.000123574 -0.013960427 13 1 0.003821802 0.003110342 0.007943933 14 6 0.025405291 0.013447939 -0.092452668 15 1 0.006031752 0.004844134 -0.010923891 16 1 0.007758158 0.001416124 -0.007159107 ------------------------------------------------------------------- Cartesian Forces: Max 0.117684584 RMS 0.031046996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118903488 RMS 0.023767742 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00238 0.00246 0.01320 0.01929 Eigenvalues --- 0.02673 0.02683 0.02785 0.03920 0.05010 Eigenvalues --- 0.05323 0.05470 0.06622 0.08048 0.09928 Eigenvalues --- 0.11667 0.12911 0.15744 0.15957 0.15979 Eigenvalues --- 0.15999 0.16126 0.16283 0.20806 0.21983 Eigenvalues --- 0.22447 0.23299 0.28267 0.28437 0.32497 Eigenvalues --- 0.36985 0.37193 0.37218 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37276 0.37713 Eigenvalues --- 0.59690 0.71272 RFO step: Lambda=-2.17950009D-03 EMin= 5.09709287D-06 Quartic linear search produced a step of -0.98968. Iteration 1 RMS(Cart)= 0.22948020 RMS(Int)= 0.05115374 Iteration 2 RMS(Cart)= 0.08148462 RMS(Int)= 0.00493517 Iteration 3 RMS(Cart)= 0.00566986 RMS(Int)= 0.00088040 Iteration 4 RMS(Cart)= 0.00004337 RMS(Int)= 0.00087967 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00087967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00499 0.01705 0.04143 0.00196 0.04340 2.04839 R2 2.07118 -0.01085 -0.02221 0.00022 -0.02199 2.04920 R3 2.79235 0.06457 0.13874 0.00297 0.14172 2.93407 R4 2.95882 -0.02238 -0.08688 -0.00557 -0.09244 2.86637 R5 2.06958 -0.00746 -0.02221 -0.00040 -0.02261 2.04697 R6 2.03962 0.00280 0.00682 0.00340 0.01022 2.04984 R7 2.76848 0.03975 0.10224 -0.01446 0.08778 2.85626 R8 2.07837 -0.01665 -0.04567 0.00206 -0.04361 2.03476 R9 2.70168 -0.11890 -0.21154 0.00866 -0.20288 2.49880 R10 2.02309 0.00335 0.00925 0.00047 0.00972 2.03281 R11 2.65838 -0.10263 -0.16505 0.00440 -0.16066 2.49772 R12 2.00764 0.00821 0.02019 0.00006 0.02025 2.02789 R13 2.02711 0.00207 0.00389 0.00131 0.00519 2.03230 R14 2.05690 -0.00983 -0.02543 0.00159 -0.02384 2.03306 R15 2.03052 -0.00180 -0.00222 0.00024 -0.00198 2.02854 A1 1.88441 -0.00149 -0.01888 0.00578 -0.01294 1.87147 A2 1.85220 0.00910 0.04113 0.00659 0.04776 1.89996 A3 1.91523 -0.00627 -0.00214 0.00679 0.00510 1.92032 A4 1.86168 0.00636 0.04349 -0.00741 0.03568 1.89736 A5 1.95682 -0.00585 -0.02845 0.00818 -0.02029 1.93653 A6 1.98778 -0.00087 -0.03196 -0.01918 -0.05117 1.93661 A7 1.90207 -0.00987 0.00761 -0.00436 0.00276 1.90483 A8 1.95095 -0.01861 -0.05767 0.00427 -0.05397 1.89697 A9 1.77235 0.05420 0.18198 -0.01926 0.16266 1.93501 A10 1.85152 0.01012 0.01636 0.00427 0.02155 1.87307 A11 2.03548 -0.02139 -0.11388 0.00474 -0.10755 1.92793 A12 1.95272 -0.01550 -0.03793 0.00957 -0.02808 1.92464 A13 1.95020 0.01730 0.08290 0.00256 0.08517 2.03537 A14 2.20359 -0.00503 -0.03329 -0.01165 -0.04520 2.15838 A15 2.12940 -0.01227 -0.04969 0.00904 -0.04087 2.08853 A16 1.93892 0.01815 0.09118 0.01031 0.09841 2.03734 A17 2.21644 -0.01202 -0.04192 -0.01044 -0.05530 2.16115 A18 2.12379 -0.00593 -0.04543 0.00585 -0.04238 2.08142 A19 2.18132 -0.00946 -0.05701 0.00107 -0.05595 2.12537 A20 2.14331 -0.00405 -0.01025 -0.00766 -0.01792 2.12539 A21 1.95647 0.01368 0.06932 0.00663 0.07595 2.03242 A22 2.14652 -0.00543 -0.01602 -0.00836 -0.02437 2.12215 A23 2.16894 -0.00759 -0.04384 0.00279 -0.04105 2.12789 A24 1.96764 0.01303 0.05994 0.00555 0.06550 2.03314 D1 -3.12575 -0.00387 -0.00258 0.01437 0.01218 -3.11357 D2 1.11656 0.00082 0.00627 0.00934 0.01544 1.13200 D3 -0.96782 -0.00358 -0.02496 0.00723 -0.01833 -0.98615 D4 -1.11958 0.00157 0.01805 0.02063 0.03923 -1.08035 D5 3.12274 0.00626 0.02690 0.01559 0.04249 -3.11796 D6 1.03835 0.00186 -0.00433 0.01348 0.00872 1.04708 D7 1.04857 -0.00178 -0.00818 0.01288 0.00530 1.05387 D8 -0.99230 0.00291 0.00067 0.00785 0.00856 -0.98374 D9 -3.07668 -0.00149 -0.03056 0.00574 -0.02521 -3.10189 D10 -0.10211 -0.00698 -0.05009 -0.25330 -0.30450 -0.40661 D11 2.94365 -0.00466 0.06317 -0.18482 -0.12082 2.82283 D12 -2.19601 0.00293 -0.00761 -0.27047 -0.27878 -2.47480 D13 0.84975 0.00524 0.10565 -0.20199 -0.09511 0.75464 D14 1.97115 -0.00037 -0.02031 -0.25265 -0.27403 1.69712 D15 -1.26628 0.00195 0.09295 -0.18417 -0.09036 -1.35664 D16 1.78854 -0.00614 -0.00209 -0.33188 -0.33472 1.45382 D17 -1.35133 -0.00498 0.00991 -0.30054 -0.29056 -1.64189 D18 -2.43027 0.00784 0.06211 -0.34792 -0.28524 -2.71551 D19 0.71305 0.00900 0.07412 -0.31659 -0.24108 0.47197 D20 -0.29458 -0.00840 -0.02215 -0.33020 -0.35339 -0.64797 D21 2.84874 -0.00724 -0.01014 -0.29886 -0.30923 2.53951 D22 -0.01407 -0.00192 -0.00998 -0.03351 -0.04289 -0.05696 D23 -3.14028 -0.00278 -0.02096 -0.03217 -0.05254 3.09037 D24 3.12941 -0.00067 0.00220 0.00082 0.00243 3.13184 D25 0.00320 -0.00153 -0.00878 0.00216 -0.00722 -0.00402 D26 -2.93864 -0.00813 -0.24287 -0.09211 -0.33345 3.01109 D27 0.12807 -0.00444 -0.16680 -0.09111 -0.25638 -0.12831 D28 0.09785 -0.00446 -0.11998 -0.01692 -0.13842 -0.04057 D29 -3.11863 -0.00078 -0.04391 -0.01592 -0.06135 3.10321 Item Value Threshold Converged? Maximum Force 0.118903 0.000450 NO RMS Force 0.023768 0.000300 NO Maximum Displacement 0.814876 0.001800 NO RMS Displacement 0.292635 0.001200 NO Predicted change in Energy=-1.007646D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.048109 5.863961 -0.071809 2 1 0 -5.964802 5.829872 -0.087773 3 1 0 -7.374298 5.303249 0.797157 4 6 0 -7.501487 7.340199 0.089022 5 1 0 -8.583149 7.376620 0.134046 6 1 0 -7.196052 7.895478 -0.791327 7 6 0 -6.899884 7.955883 1.331418 8 1 0 -5.899247 8.343292 1.241808 9 6 0 -7.605631 5.261018 -1.347101 10 1 0 -6.954725 5.253308 -2.203508 11 6 0 -8.853057 4.844795 -1.480070 12 1 0 -9.246680 4.533010 -2.428446 13 1 0 -9.528120 4.802454 -0.643960 14 6 0 -7.512995 7.991464 2.502455 15 1 0 -8.515654 7.621216 2.625123 16 1 0 -7.040979 8.394660 3.378209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083961 0.000000 3 H 1.084388 1.745597 0.000000 4 C 1.552642 2.161884 2.160277 0.000000 5 H 2.164916 3.049159 2.489961 1.083212 0.000000 6 H 2.160244 2.505532 3.045439 1.084730 1.746301 7 C 2.523322 2.721838 2.747175 1.511469 2.145373 8 H 3.031923 2.844180 3.408130 2.214110 3.060217 9 C 1.516819 2.145186 2.157114 2.529089 2.761360 10 H 2.219406 2.405974 3.030268 3.147977 3.553080 11 C 2.505940 3.354233 2.753664 3.242813 3.014690 12 H 3.486959 4.234540 3.808359 4.154956 3.884940 13 H 2.757645 3.749955 2.639425 3.329363 2.850367 14 C 3.371828 3.711962 3.186500 2.499787 2.670698 15 H 3.537665 4.132258 3.164984 2.745781 2.503967 16 H 4.278681 4.444021 4.041009 3.484638 3.733536 6 7 8 9 10 6 H 0.000000 7 C 2.144157 0.000000 8 H 2.452729 1.076750 0.000000 9 C 2.723420 3.864562 4.372025 0.000000 10 H 3.005588 4.450014 4.746814 1.075719 0.000000 11 C 3.539307 4.625821 5.326640 1.321739 2.072175 12 H 4.265141 5.600008 6.260537 2.095792 2.412982 13 H 3.876474 4.555640 5.409471 2.097773 3.042667 14 C 3.310387 1.322309 2.077787 4.720487 5.473140 15 H 3.672696 2.096757 3.046398 4.709272 5.599926 16 H 4.202173 2.098044 2.422891 5.697990 6.405552 11 12 13 14 15 11 C 0.000000 12 H 1.073111 0.000000 13 H 1.075445 1.826527 0.000000 14 C 5.249552 6.267404 4.912274 0.000000 15 H 4.967390 5.967410 4.433668 1.075851 0.000000 16 H 6.283951 7.314007 5.938658 1.073457 1.827572 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498661 -0.486272 0.567575 2 1 0 -0.293204 -1.469621 0.974738 3 1 0 -0.289297 0.235260 1.349531 4 6 0 0.463851 -0.224593 -0.622295 5 1 0 0.281649 0.768465 -1.014706 6 1 0 0.238050 -0.931047 -1.413860 7 6 0 1.905264 -0.365631 -0.189886 8 1 0 2.307808 -1.364128 -0.171111 9 6 0 -1.946425 -0.400086 0.123399 10 1 0 -2.438422 -1.328907 -0.105517 11 6 0 -2.585759 0.737916 -0.084438 12 1 0 -3.570408 0.763272 -0.510337 13 1 0 -2.146048 1.687802 0.162450 14 6 0 2.655124 0.649795 0.203964 15 1 0 2.287454 1.660769 0.189615 16 1 0 3.662049 0.511359 0.549289 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3921700 1.5617918 1.4872225 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0263602129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\2_react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.009302 0.001523 0.002446 Ang= -1.12 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992879 -0.118179 0.009442 0.011627 Ang= -13.68 deg. Keep R1 ints in memory in canonical form, NReq=4722849. 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) = -231.689323522 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001236196 -0.004806189 -0.000248022 2 1 0.000415805 -0.000256289 0.000278204 3 1 -0.001054159 0.000391374 -0.000690338 4 6 0.001237990 0.002432416 -0.000829456 5 1 0.000150592 -0.001142761 0.000637898 6 1 -0.000042164 0.000482529 -0.000039903 7 6 -0.004211411 -0.000699694 0.007556046 8 1 -0.000148761 -0.001133870 -0.000155228 9 6 -0.008313002 0.002428113 -0.001102518 10 1 0.000034760 0.001829643 -0.000052470 11 6 0.006878694 0.000150389 0.001365717 12 1 0.000672257 -0.003084492 0.000593365 13 1 -0.000585988 0.002014296 -0.000686156 14 6 0.003262069 0.001034543 -0.006677957 15 1 0.000805496 0.000031729 0.000197370 16 1 -0.000338372 0.000328263 -0.000146550 ------------------------------------------------------------------- Cartesian Forces: Max 0.008313002 RMS 0.002560550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007560578 RMS 0.001501655 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 DE= -1.93D-03 DEPred=-1.01D-03 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 9.77D-01 DXNew= 2.7480D+00 2.9300D+00 Trust test= 1.91D+00 RLast= 9.77D-01 DXMaxT set to 2.75D+00 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.00101 0.00239 0.00533 0.01368 Eigenvalues --- 0.01941 0.02682 0.02775 0.02907 0.04126 Eigenvalues --- 0.04655 0.05361 0.05867 0.08290 0.09180 Eigenvalues --- 0.12427 0.12701 0.14684 0.15883 0.15988 Eigenvalues --- 0.15997 0.16100 0.16236 0.19702 0.21837 Eigenvalues --- 0.22174 0.22705 0.26609 0.28429 0.31666 Eigenvalues --- 0.36744 0.37155 0.37203 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37255 0.37293 0.37726 Eigenvalues --- 0.62222 0.74198 RFO step: Lambda=-2.31631969D-03 EMin= 5.44374253D-04 Quartic linear search produced a step of 0.44444. Iteration 1 RMS(Cart)= 0.17752259 RMS(Int)= 0.02675379 Iteration 2 RMS(Cart)= 0.03359521 RMS(Int)= 0.00185106 Iteration 3 RMS(Cart)= 0.00119039 RMS(Int)= 0.00173655 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00173655 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00173655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04839 0.00042 0.00068 0.02047 0.02115 2.06954 R2 2.04920 -0.00044 0.00020 -0.00261 -0.00241 2.04679 R3 2.93407 0.00111 0.00068 0.03705 0.03773 2.97180 R4 2.86637 -0.00094 -0.00207 -0.03322 -0.03530 2.83108 R5 2.04697 -0.00016 -0.00007 0.00707 0.00700 2.05397 R6 2.04984 0.00027 0.00148 0.02814 0.02962 2.07946 R7 2.85626 0.00021 -0.00690 -0.09817 -0.10507 2.75120 R8 2.03476 -0.00053 0.00113 0.01402 0.01515 2.04991 R9 2.49880 -0.00756 0.00483 0.00706 0.01189 2.51069 R10 2.03281 0.00005 0.00017 0.00757 0.00773 2.04055 R11 2.49772 -0.00641 0.00272 -0.03628 -0.03357 2.46416 R12 2.02789 0.00013 -0.00007 0.00762 0.00755 2.03544 R13 2.03230 -0.00024 0.00056 0.01089 0.01145 2.04375 R14 2.03306 -0.00074 0.00082 0.01055 0.01138 2.04444 R15 2.02854 -0.00015 0.00012 0.00261 0.00273 2.03127 A1 1.87147 0.00039 0.00273 0.06650 0.07056 1.94203 A2 1.89996 -0.00077 0.00276 0.02279 0.02588 1.92584 A3 1.92032 -0.00004 0.00323 0.03805 0.04166 1.96198 A4 1.89736 0.00014 -0.00367 -0.04909 -0.05586 1.84150 A5 1.93653 -0.00073 0.00376 -0.05958 -0.05921 1.87732 A6 1.93661 0.00098 -0.00839 -0.01550 -0.02595 1.91066 A7 1.90483 -0.00065 -0.00219 -0.04550 -0.04756 1.85728 A8 1.89697 -0.00025 0.00191 -0.00222 0.00194 1.89892 A9 1.93501 0.00099 -0.00943 -0.11548 -0.12604 1.80898 A10 1.87307 0.00045 0.00223 0.06256 0.06165 1.93472 A11 1.92793 -0.00011 0.00334 0.04753 0.04278 1.97071 A12 1.92464 -0.00047 0.00455 0.05733 0.05857 1.98321 A13 2.03537 -0.00147 0.00063 -0.03262 -0.03253 2.00284 A14 2.15838 0.00204 -0.00514 -0.03285 -0.03864 2.11975 A15 2.08853 -0.00055 0.00415 0.06355 0.06688 2.15541 A16 2.03734 -0.00119 0.00279 0.01538 0.01655 2.05389 A17 2.16115 0.00115 -0.00575 -0.05941 -0.06679 2.09436 A18 2.08142 0.00017 0.00157 0.05354 0.05347 2.13488 A19 2.12537 0.00024 0.00074 0.01829 0.01735 2.14272 A20 2.12539 0.00002 -0.00336 -0.04079 -0.04582 2.07957 A21 2.03242 -0.00026 0.00262 0.02269 0.02363 2.05605 A22 2.12215 0.00021 -0.00364 -0.03886 -0.04256 2.07958 A23 2.12789 0.00003 0.00145 0.02685 0.02823 2.15612 A24 2.03314 -0.00024 0.00219 0.01192 0.01405 2.04718 D1 -3.11357 0.00004 0.00657 0.03979 0.04439 -3.06918 D2 1.13200 0.00000 0.00405 -0.00851 -0.00348 1.12852 D3 -0.98615 0.00012 0.00306 -0.00564 -0.00106 -0.98721 D4 -1.08035 0.00015 0.00933 0.10446 0.11067 -0.96968 D5 -3.11796 0.00011 0.00680 0.05616 0.06279 -3.05517 D6 1.04708 0.00023 0.00582 0.05903 0.06521 1.11229 D7 1.05387 -0.00003 0.00603 -0.01265 -0.00796 1.04591 D8 -0.98374 -0.00007 0.00350 -0.06095 -0.05584 -1.03957 D9 -3.10189 0.00005 0.00252 -0.05808 -0.05342 3.12788 D10 -0.40661 0.00012 -0.11284 -0.07484 -0.18840 -0.59501 D11 2.82283 -0.00162 -0.08207 -0.20480 -0.28667 2.53615 D12 -2.47480 0.00012 -0.12049 -0.14423 -0.26399 -2.73878 D13 0.75464 -0.00162 -0.08972 -0.27419 -0.36226 0.39238 D14 1.69712 -0.00023 -0.11267 -0.03126 -0.14532 1.55180 D15 -1.35664 -0.00196 -0.08190 -0.16122 -0.24359 -1.60022 D16 1.45382 -0.00036 -0.14782 0.03183 -0.11534 1.33848 D17 -1.64189 -0.00073 -0.13359 0.07897 -0.05560 -1.69749 D18 -2.71551 -0.00059 -0.15467 -0.07055 -0.22680 -2.94231 D19 0.47197 -0.00095 -0.14043 -0.02341 -0.16706 0.30491 D20 -0.64797 -0.00039 -0.14712 0.07215 -0.07159 -0.71956 D21 2.53951 -0.00075 -0.13288 0.11929 -0.01186 2.52765 D22 -0.05696 0.00044 -0.01458 -0.08400 -0.09968 -0.15664 D23 3.09037 0.00057 -0.01394 -0.06346 -0.07849 3.01187 D24 3.13184 0.00009 0.00009 -0.03302 -0.03183 3.10001 D25 -0.00402 0.00021 0.00074 -0.01248 -0.01064 -0.01466 D26 3.01109 0.00361 -0.03913 0.23458 0.19602 -3.07607 D27 -0.12831 0.00275 -0.03904 0.12412 0.08580 -0.04252 D28 -0.04057 0.00190 -0.00764 0.10352 0.09516 0.05459 D29 3.10321 0.00104 -0.00755 -0.00694 -0.01506 3.08815 Item Value Threshold Converged? Maximum Force 0.007561 0.000450 NO RMS Force 0.001502 0.000300 NO Maximum Displacement 0.588912 0.001800 NO RMS Displacement 0.197313 0.001200 NO Predicted change in Energy=-2.237827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.057202 5.955670 -0.097626 2 1 0 -5.967477 5.855139 -0.055777 3 1 0 -7.530755 5.449241 0.734490 4 6 0 -7.472455 7.466378 0.038101 5 1 0 -8.558901 7.485149 0.063909 6 1 0 -7.091784 8.018543 -0.834304 7 6 0 -6.868370 7.876838 1.297531 8 1 0 -5.799648 8.056886 1.251311 9 6 0 -7.634985 5.390294 -1.358952 10 1 0 -7.048858 5.476282 -2.261755 11 6 0 -8.801945 4.808806 -1.338106 12 1 0 -9.233096 4.335665 -2.204367 13 1 0 -9.323018 4.706945 -0.395895 14 6 0 -7.567370 7.898347 2.427181 15 1 0 -8.637904 7.747275 2.387450 16 1 0 -7.131104 8.083021 3.392054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095152 0.000000 3 H 1.083115 1.798085 0.000000 4 C 1.572608 2.206777 2.134759 0.000000 5 H 2.149535 3.063778 2.377327 1.086915 0.000000 6 H 2.190739 2.559392 3.042222 1.100403 1.801035 7 C 2.381808 2.594286 2.578565 1.455870 2.129117 8 H 2.795743 2.565996 3.172325 2.149153 3.057823 9 C 1.498142 2.166779 2.096864 2.507649 2.695658 10 H 2.216606 2.485812 3.034871 3.070710 3.424105 11 C 2.428624 3.282284 2.514306 3.274779 3.031094 12 H 3.434719 4.193985 3.574199 4.234370 3.939399 13 H 2.604266 3.562820 2.245213 3.350733 2.917827 14 C 3.226285 3.591579 2.977359 2.429673 2.595943 15 H 3.447328 4.084203 3.039575 2.637539 2.339613 16 H 4.087658 4.266735 3.762867 3.427210 3.670504 6 7 8 9 10 6 H 0.000000 7 C 2.148188 0.000000 8 H 2.453747 1.084767 0.000000 9 C 2.734596 3.718535 4.158443 0.000000 10 H 2.915913 4.296949 4.534499 1.079812 0.000000 11 C 3.671631 4.483092 5.125319 1.303977 2.090925 12 H 4.475028 5.513178 6.130070 2.093066 2.464792 13 H 4.017124 4.352150 5.133179 2.060073 3.040579 14 C 3.298168 1.328598 2.129001 4.541994 5.302960 15 H 3.583820 2.082297 3.072843 4.538362 5.412725 16 H 4.227032 2.120983 2.521158 5.484226 6.226348 11 12 13 14 15 11 C 0.000000 12 H 1.077108 0.000000 13 H 1.081506 1.848380 0.000000 14 C 5.024622 6.076067 4.608373 0.000000 15 H 4.747766 5.751358 4.178516 1.081871 0.000000 16 H 5.990543 7.055564 5.527290 1.074901 1.841847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466448 -0.409297 0.568081 2 1 0 -0.257403 -1.271415 1.210275 3 1 0 -0.287752 0.522431 1.090659 4 6 0 0.511507 -0.395026 -0.663380 5 1 0 0.300221 0.518688 -1.212807 6 1 0 0.311972 -1.280863 -1.284963 7 6 0 1.833041 -0.396420 -0.052558 8 1 0 2.153216 -1.357607 0.335162 9 6 0 -1.883087 -0.389960 0.081062 10 1 0 -2.358743 -1.339120 -0.116015 11 6 0 -2.501809 0.746586 -0.079573 12 1 0 -3.536934 0.810852 -0.370343 13 1 0 -1.992969 1.664773 0.180564 14 6 0 2.518874 0.728540 0.118532 15 1 0 2.153931 1.641940 -0.331980 16 1 0 3.441982 0.783784 0.666465 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8895974 1.6851692 1.5859223 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4347208686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 8.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\2_react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997422 0.071688 0.002065 -0.002279 Ang= 8.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722995. 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) = -231.680923697 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.005558034 0.007416802 -0.009418743 2 1 -0.009227201 -0.000304122 0.001467657 3 1 0.009119711 -0.000808327 0.002968253 4 6 0.004421116 -0.018822947 -0.028064451 5 1 0.004296946 0.005069121 -0.002065676 6 1 -0.006580317 -0.003079929 0.009389540 7 6 0.001076263 0.019347824 0.036014824 8 1 -0.006203752 -0.000634773 0.007603265 9 6 0.017598155 -0.000816154 -0.004086400 10 1 -0.004084248 0.000471118 0.001411608 11 6 -0.012797224 -0.017096621 -0.002839992 12 1 -0.002520893 0.005171982 0.002352016 13 1 -0.002680139 -0.001035960 -0.006814531 14 6 0.008485849 0.005404086 -0.009560792 15 1 0.005121600 -0.001274512 0.003829084 16 1 -0.000467833 0.000992410 -0.002185662 ------------------------------------------------------------------- Cartesian Forces: Max 0.036014824 RMS 0.009809936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040928012 RMS 0.009040220 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 8.40D-03 DEPred=-2.24D-03 R=-3.75D+00 Trust test=-3.75D+00 RLast= 8.25D-01 DXMaxT set to 1.37D+00 ITU= -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00038 0.00221 0.00239 0.01338 0.01923 Eigenvalues --- 0.02683 0.02688 0.02830 0.04245 0.04855 Eigenvalues --- 0.05163 0.05842 0.06106 0.07193 0.08768 Eigenvalues --- 0.11597 0.12457 0.15607 0.15958 0.15996 Eigenvalues --- 0.16049 0.16075 0.16163 0.21682 0.22067 Eigenvalues --- 0.22499 0.23835 0.28371 0.29745 0.35510 Eigenvalues --- 0.37154 0.37179 0.37227 0.37230 0.37230 Eigenvalues --- 0.37231 0.37244 0.37270 0.37700 0.39465 Eigenvalues --- 0.65204 0.66440 RFO step: Lambda=-2.30171833D-03 EMin= 3.78767620D-04 Quartic linear search produced a step of -0.86034. Iteration 1 RMS(Cart)= 0.18811182 RMS(Int)= 0.01145657 Iteration 2 RMS(Cart)= 0.01657391 RMS(Int)= 0.00021959 Iteration 3 RMS(Cart)= 0.00017642 RMS(Int)= 0.00018193 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06954 -0.00910 -0.01820 -0.00134 -0.01954 2.05000 R2 2.04679 -0.00133 0.00207 -0.00007 0.00200 2.04879 R3 2.97180 0.00534 -0.03246 0.00194 -0.03052 2.94128 R4 2.83108 0.01515 0.03037 -0.00069 0.02968 2.86076 R5 2.05397 -0.00426 -0.00602 -0.00047 -0.00649 2.04748 R6 2.07946 -0.01127 -0.02548 0.00042 -0.02506 2.05440 R7 2.75120 0.04093 0.09039 -0.00055 0.08985 2.84104 R8 2.04991 -0.00654 -0.01303 0.00028 -0.01275 2.03716 R9 2.51069 -0.01356 -0.01023 -0.00280 -0.01303 2.49766 R10 2.04055 -0.00336 -0.00665 -0.00067 -0.00733 2.03322 R11 2.46416 0.02177 0.02888 0.00104 0.02991 2.49407 R12 2.03544 -0.00315 -0.00650 -0.00132 -0.00782 2.02762 R13 2.04375 -0.00455 -0.00985 -0.00129 -0.01114 2.03261 R14 2.04444 -0.00503 -0.00979 -0.00145 -0.01124 2.03320 R15 2.03127 -0.00198 -0.00235 -0.00061 -0.00295 2.02831 A1 1.94203 -0.00254 -0.06071 0.00125 -0.05949 1.88255 A2 1.92584 -0.00428 -0.02226 -0.00572 -0.02810 1.89774 A3 1.96198 -0.00405 -0.03584 0.00130 -0.03467 1.92732 A4 1.84150 0.00097 0.04806 0.00290 0.05127 1.89277 A5 1.87732 0.00176 0.05094 0.00284 0.05412 1.93144 A6 1.91066 0.00880 0.02232 -0.00233 0.02014 1.93080 A7 1.85728 -0.00464 0.04091 0.00016 0.04141 1.89868 A8 1.89892 -0.00809 -0.00167 0.00625 0.00428 1.90319 A9 1.80898 0.02981 0.10843 0.00466 0.11320 1.92218 A10 1.93472 0.00164 -0.05304 -0.00438 -0.05749 1.87724 A11 1.97071 -0.00782 -0.03680 -0.00495 -0.04114 1.92957 A12 1.98321 -0.00907 -0.05039 -0.00043 -0.05120 1.93201 A13 2.00284 0.00038 0.02799 -0.00765 0.02013 2.02297 A14 2.11975 0.01445 0.03324 0.01268 0.04571 2.16546 A15 2.15541 -0.01463 -0.05754 -0.00357 -0.06132 2.09409 A16 2.05389 -0.00661 -0.01424 -0.00712 -0.02175 2.03214 A17 2.09436 0.01732 0.05746 0.00800 0.06507 2.15943 A18 2.13488 -0.01070 -0.04600 -0.00069 -0.04709 2.08779 A19 2.14272 -0.00095 -0.01493 0.00244 -0.01275 2.12997 A20 2.07957 0.00657 0.03942 0.00013 0.03930 2.11886 A21 2.05605 -0.00508 -0.02033 -0.00111 -0.02170 2.03434 A22 2.07958 0.00508 0.03662 0.00008 0.03669 2.11628 A23 2.15612 -0.00314 -0.02429 0.00042 -0.02388 2.13225 A24 2.04718 -0.00192 -0.01208 -0.00045 -0.01254 2.03464 D1 -3.06918 -0.00169 -0.03819 0.01683 -0.02117 -3.09035 D2 1.12852 0.00325 0.00300 0.01860 0.02169 1.15021 D3 -0.98721 0.00152 0.00092 0.01350 0.01419 -0.97302 D4 -0.96968 -0.00646 -0.09521 0.01696 -0.07800 -1.04768 D5 -3.05517 -0.00152 -0.05402 0.01874 -0.03514 -3.09031 D6 1.11229 -0.00325 -0.05610 0.01364 -0.04264 1.06965 D7 1.04591 0.00028 0.00685 0.02068 0.02761 1.07353 D8 -1.03957 0.00523 0.04804 0.02245 0.07047 -0.96910 D9 3.12788 0.00350 0.04596 0.01735 0.06297 -3.09233 D10 -0.59501 -0.00248 0.16209 -0.21509 -0.05298 -0.64799 D11 2.53615 -0.00073 0.24664 -0.19461 0.05196 2.58812 D12 -2.73878 0.00209 0.22712 -0.21948 0.00760 -2.73119 D13 0.39238 0.00384 0.31167 -0.19900 0.11254 0.50492 D14 1.55180 -0.00443 0.12502 -0.22321 -0.09803 1.45376 D15 -1.60022 -0.00268 0.20957 -0.20273 0.00691 -1.59332 D16 1.33848 -0.00129 0.09923 -0.22954 -0.13019 1.20829 D17 -1.69749 -0.00237 0.04784 -0.24403 -0.19617 -1.89367 D18 -2.94231 0.00682 0.19512 -0.22895 -0.03380 -2.97611 D19 0.30491 0.00574 0.14373 -0.24344 -0.09978 0.20512 D20 -0.71956 -0.00556 0.06160 -0.23975 -0.17815 -0.89771 D21 2.52765 -0.00664 0.01020 -0.25424 -0.24413 2.28352 D22 -0.15664 0.00327 0.08576 0.01848 0.10417 -0.05248 D23 3.01187 0.00224 0.06753 0.01606 0.08352 3.09540 D24 3.10001 0.00095 0.02739 0.00282 0.03027 3.13028 D25 -0.01466 -0.00008 0.00916 0.00040 0.00963 -0.00503 D26 -3.07607 -0.00541 -0.16864 -0.03179 -0.20048 3.00664 D27 -0.04252 0.00044 -0.07382 -0.01560 -0.08947 -0.13198 D28 0.05459 -0.00354 -0.08187 -0.01036 -0.09218 -0.03759 D29 3.08815 0.00231 0.01296 0.00582 0.01883 3.10697 Item Value Threshold Converged? Maximum Force 0.040928 0.000450 NO RMS Force 0.009040 0.000300 NO Maximum Displacement 0.724056 0.001800 NO RMS Displacement 0.190385 0.001200 NO Predicted change in Energy=-2.345010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.070498 5.860779 -0.099794 2 1 0 -5.987117 5.807046 -0.114601 3 1 0 -7.421220 5.271687 0.740082 4 6 0 -7.494501 7.341283 0.125790 5 1 0 -8.574880 7.388501 0.192734 6 1 0 -7.193185 7.931804 -0.735820 7 6 0 -6.863942 7.874454 1.382126 8 1 0 -5.795802 8.016354 1.349444 9 6 0 -7.643429 5.333884 -1.398203 10 1 0 -7.090930 5.561746 -2.292886 11 6 0 -8.807519 4.718665 -1.489259 12 1 0 -9.244295 4.464104 -2.435670 13 1 0 -9.368980 4.448970 -0.612356 14 6 0 -7.529730 8.124859 2.496095 15 1 0 -8.597119 8.000168 2.548494 16 1 0 -7.041722 8.466175 3.389070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084814 0.000000 3 H 1.084171 1.753209 0.000000 4 C 1.556457 2.164227 2.160082 0.000000 5 H 2.163949 3.048274 2.472129 1.083481 0.000000 6 H 2.169960 2.520935 3.050657 1.087141 1.751135 7 C 2.508713 2.698739 2.738097 1.503415 2.139653 8 H 2.893379 2.657268 3.247538 2.199688 3.074972 9 C 1.513847 2.148228 2.150699 2.524754 2.760459 10 H 2.213478 2.454281 3.064656 3.029787 3.423076 11 C 2.500455 3.320982 2.682838 3.348212 3.164055 12 H 3.483160 4.219012 3.749825 4.230959 3.988574 13 H 2.745713 3.678196 2.509924 3.524770 3.149540 14 C 3.474995 3.816758 3.352006 2.496713 2.634394 15 H 3.731085 4.325965 3.478175 2.742151 2.433975 16 H 4.354433 4.523148 4.167242 3.481291 3.705201 6 7 8 9 10 6 H 0.000000 7 C 2.144151 0.000000 8 H 2.511603 1.078020 0.000000 9 C 2.718577 3.846079 4.261330 0.000000 10 H 2.837620 4.348086 4.579194 1.075934 0.000000 11 C 3.673963 4.688427 5.291826 1.319806 2.074434 12 H 4.372812 5.645541 6.231987 2.096574 2.421195 13 H 4.108462 4.689042 5.416870 2.092403 3.041704 14 C 3.255119 1.321704 2.081607 4.792496 5.449443 15 H 3.572453 2.092874 3.047189 4.857470 5.626141 16 H 4.162116 2.099896 2.432022 5.752502 6.381438 11 12 13 14 15 11 C 0.000000 12 H 1.072971 0.000000 13 H 1.075609 1.827635 0.000000 14 C 5.396104 6.376767 5.153393 0.000000 15 H 5.207301 6.145281 4.816404 1.075924 0.000000 16 H 6.399997 7.402397 6.129067 1.073338 1.828385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532367 -0.473565 0.541260 2 1 0 -0.344927 -1.453503 0.967182 3 1 0 -0.374896 0.263444 1.320650 4 6 0 0.499646 -0.216772 -0.595211 5 1 0 0.346763 0.782061 -0.986224 6 1 0 0.316579 -0.917822 -1.405700 7 6 0 1.899138 -0.368550 -0.067344 8 1 0 2.196849 -1.370419 0.196764 9 6 0 -1.946167 -0.391609 0.006299 10 1 0 -2.334118 -1.280299 -0.459919 11 6 0 -2.661363 0.717534 -0.007316 12 1 0 -3.612192 0.775672 -0.501089 13 1 0 -2.315418 1.613430 0.477067 14 6 0 2.732639 0.639649 0.121633 15 1 0 2.460646 1.646129 -0.144132 16 1 0 3.711563 0.501191 0.539473 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0014683 1.5138975 1.4424616 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4536534205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\2_react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000413 0.002694 0.000393 Ang= -0.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997433 -0.071556 0.001375 0.002402 Ang= -8.21 deg. Keep R1 ints in memory in canonical form, NReq=4722709. 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) = -231.691070773 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000141678 -0.002514950 -0.002154046 2 1 0.000220769 -0.000750527 0.000150849 3 1 -0.000055861 0.000148743 -0.000569999 4 6 0.000333551 -0.001670425 -0.002642558 5 1 0.000229955 -0.000349820 0.000065194 6 1 0.000466374 -0.000309669 0.001006695 7 6 -0.002576779 0.003505483 0.008275532 8 1 -0.000950275 -0.000448972 0.000548242 9 6 -0.006367573 0.001926312 0.000651085 10 1 -0.000166979 0.001596151 0.000050245 11 6 0.004634352 0.000523954 0.001260292 12 1 0.001348446 -0.002882811 -0.000042896 13 1 -0.001223931 0.001789607 -0.000778666 14 6 0.002956819 -0.000748331 -0.006236554 15 1 0.001006042 -0.000252204 0.000798728 16 1 0.000003411 0.000437462 -0.000382143 ------------------------------------------------------------------- Cartesian Forces: Max 0.008275532 RMS 0.002275154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007009854 RMS 0.001500045 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 DE= -1.75D-03 DEPred=-2.35D-03 R= 7.45D-01 TightC=F SS= 1.41D+00 RLast= 8.68D-01 DXNew= 2.3108D+00 2.6031D+00 Trust test= 7.45D-01 RLast= 8.68D-01 DXMaxT set to 2.31D+00 ITU= 1 -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00221 0.00245 0.01260 0.01731 Eigenvalues --- 0.02422 0.02682 0.02694 0.02920 0.04238 Eigenvalues --- 0.04463 0.05450 0.05619 0.08238 0.09068 Eigenvalues --- 0.12434 0.12552 0.15511 0.15981 0.15997 Eigenvalues --- 0.15999 0.16061 0.16133 0.20958 0.22046 Eigenvalues --- 0.22235 0.23453 0.28575 0.29759 0.35462 Eigenvalues --- 0.37157 0.37167 0.37212 0.37229 0.37230 Eigenvalues --- 0.37232 0.37245 0.37268 0.37697 0.39150 Eigenvalues --- 0.53251 0.66164 RFO step: Lambda=-1.79570651D-03 EMin= 1.27076663D-03 Quartic linear search produced a step of 0.48863. Iteration 1 RMS(Cart)= 0.10697202 RMS(Int)= 0.00917443 Iteration 2 RMS(Cart)= 0.01590532 RMS(Int)= 0.00022374 Iteration 3 RMS(Cart)= 0.00022177 RMS(Int)= 0.00017594 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00017594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05000 0.00026 0.00079 0.00135 0.00214 2.05214 R2 2.04879 -0.00050 -0.00020 -0.00168 -0.00188 2.04690 R3 2.94128 -0.00004 0.00352 0.00418 0.00770 2.94898 R4 2.86076 -0.00133 -0.00274 -0.00686 -0.00960 2.85115 R5 2.04748 -0.00024 0.00025 0.00118 0.00143 2.04891 R6 2.05440 -0.00084 0.00223 0.00046 0.00269 2.05708 R7 2.84104 0.00358 -0.00744 0.00477 -0.00267 2.83837 R8 2.03716 -0.00102 0.00117 -0.00023 0.00095 2.03811 R9 2.49766 -0.00701 -0.00056 -0.01174 -0.01230 2.48536 R10 2.03322 0.00021 0.00020 0.00114 0.00133 2.03456 R11 2.49407 -0.00396 -0.00178 -0.01103 -0.01281 2.48126 R12 2.02762 0.00017 -0.00013 0.00051 0.00038 2.02800 R13 2.03261 -0.00044 0.00015 -0.00107 -0.00092 2.03168 R14 2.03320 -0.00093 0.00007 -0.00163 -0.00156 2.03164 R15 2.02831 -0.00018 -0.00011 -0.00050 -0.00061 2.02771 A1 1.88255 -0.00005 0.00541 0.00681 0.01223 1.89478 A2 1.89774 -0.00021 -0.00109 -0.00404 -0.00514 1.89260 A3 1.92732 -0.00030 0.00342 -0.00046 0.00296 1.93027 A4 1.89277 0.00040 -0.00224 0.00340 0.00116 1.89393 A5 1.93144 -0.00046 -0.00249 -0.01848 -0.02098 1.91047 A6 1.93080 0.00061 -0.00284 0.01287 0.01002 1.94082 A7 1.89868 -0.00113 -0.00301 -0.00385 -0.00687 1.89181 A8 1.90319 -0.00114 0.00304 -0.00437 -0.00131 1.90189 A9 1.92218 0.00385 -0.00627 0.01434 0.00806 1.93023 A10 1.87724 0.00080 0.00203 0.00391 0.00593 1.88317 A11 1.92957 -0.00087 0.00080 -0.00181 -0.00105 1.92853 A12 1.93201 -0.00160 0.00360 -0.00852 -0.00491 1.92711 A13 2.02297 -0.00058 -0.00606 -0.01548 -0.02161 2.00136 A14 2.16546 0.00199 0.00346 0.01986 0.02325 2.18870 A15 2.09409 -0.00139 0.00271 -0.00376 -0.00111 2.09297 A16 2.03214 -0.00139 -0.00254 -0.01443 -0.01768 2.01446 A17 2.15943 0.00181 -0.00084 0.01336 0.01182 2.17125 A18 2.08779 -0.00028 0.00311 0.00700 0.00942 2.09721 A19 2.12997 -0.00032 0.00225 0.00146 0.00366 2.13364 A20 2.11886 0.00079 -0.00319 0.00307 -0.00016 2.11870 A21 2.03434 -0.00047 0.00094 -0.00448 -0.00358 2.03076 A22 2.11628 0.00107 -0.00287 0.00607 0.00320 2.11947 A23 2.13225 -0.00071 0.00213 -0.00131 0.00081 2.13306 A24 2.03464 -0.00036 0.00074 -0.00473 -0.00400 2.03065 D1 -3.09035 -0.00036 0.01135 -0.01542 -0.00408 -3.09442 D2 1.15021 -0.00004 0.00890 -0.01549 -0.00660 1.14361 D3 -0.97302 0.00024 0.00641 -0.01119 -0.00477 -0.97779 D4 -1.04768 -0.00031 0.01596 -0.00766 0.00829 -1.03939 D5 -3.09031 0.00000 0.01351 -0.00773 0.00577 -3.08455 D6 1.06965 0.00028 0.01103 -0.00343 0.00760 1.07724 D7 1.07353 -0.00024 0.00960 -0.02030 -0.01070 1.06283 D8 -0.96910 0.00008 0.00715 -0.02038 -0.01322 -0.98232 D9 -3.09233 0.00036 0.00467 -0.01607 -0.01139 -3.10372 D10 -0.64799 0.00000 -0.11795 -0.05303 -0.17119 -0.81918 D11 2.58812 -0.00163 -0.11469 -0.12629 -0.24079 2.34732 D12 -2.73119 0.00055 -0.12528 -0.04940 -0.17488 -2.90607 D13 0.50492 -0.00108 -0.12202 -0.12266 -0.24449 0.26043 D14 1.45376 -0.00006 -0.11891 -0.04999 -0.16908 1.28468 D15 -1.59332 -0.00169 -0.11565 -0.12325 -0.23869 -1.83201 D16 1.20829 -0.00019 -0.11997 0.06197 -0.05806 1.15023 D17 -1.89367 -0.00043 -0.12303 0.04405 -0.07893 -1.97260 D18 -2.97611 0.00034 -0.12734 0.06530 -0.06209 -3.03820 D19 0.20512 0.00009 -0.13039 0.04738 -0.08296 0.12217 D20 -0.89771 -0.00025 -0.12203 0.06356 -0.05851 -0.95622 D21 2.28352 -0.00049 -0.12508 0.04565 -0.07937 2.20415 D22 -0.05248 0.00066 0.00219 0.03529 0.03755 -0.01492 D23 3.09540 0.00059 0.00246 0.02768 0.03021 3.12561 D24 3.13028 0.00038 -0.00076 0.01690 0.01607 -3.13684 D25 -0.00503 0.00031 -0.00050 0.00930 0.00873 0.00370 D26 3.00664 0.00354 -0.00218 0.12732 0.12543 3.13206 D27 -0.13198 0.00270 -0.00179 0.10954 0.10804 -0.02395 D28 -0.03759 0.00192 0.00145 0.05292 0.05408 0.01649 D29 3.10697 0.00107 0.00184 0.03514 0.03669 -3.13952 Item Value Threshold Converged? Maximum Force 0.007010 0.000450 NO RMS Force 0.001500 0.000300 NO Maximum Displacement 0.388074 0.001800 NO RMS Displacement 0.118660 0.001200 NO Predicted change in Energy=-1.382557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.131487 5.871108 -0.114621 2 1 0 -6.050584 5.766667 -0.118388 3 1 0 -7.532462 5.277319 0.697723 4 6 0 -7.481686 7.369198 0.146820 5 1 0 -8.560511 7.464406 0.198250 6 1 0 -7.132880 7.966091 -0.694026 7 6 0 -6.850306 7.844214 1.424212 8 1 0 -5.772280 7.873482 1.409795 9 6 0 -7.715343 5.394340 -1.421593 10 1 0 -7.222317 5.756629 -2.307498 11 6 0 -8.767195 4.615118 -1.523879 12 1 0 -9.158841 4.303485 -2.473193 13 1 0 -9.275798 4.243610 -0.652565 14 6 0 -7.501404 8.189915 2.513387 15 1 0 -8.575379 8.165703 2.556148 16 1 0 -6.996396 8.509192 3.404674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085944 0.000000 3 H 1.083175 1.761097 0.000000 4 C 1.560533 2.164832 2.163800 0.000000 5 H 2.163005 3.046688 2.467732 1.084238 0.000000 6 H 2.173629 2.517973 3.053870 1.088562 1.756694 7 C 2.517978 2.708390 2.753556 1.502002 2.138232 8 H 2.860208 2.617531 3.216419 2.184372 3.067477 9 C 1.508765 2.146717 2.130408 2.532702 2.761046 10 H 2.197741 2.482994 3.058967 2.948106 3.314519 11 C 2.497811 3.268248 2.626516 3.468245 3.335699 12 H 3.482882 4.165005 3.694342 4.367598 4.181630 13 H 2.745215 3.606529 2.435375 3.691498 3.407205 14 C 3.524220 3.860473 3.432319 2.504916 2.647249 15 H 3.805652 4.391253 3.589454 2.763231 2.460025 16 H 4.400360 4.563767 4.249700 3.485499 3.717416 6 7 8 9 10 6 H 0.000000 7 C 2.140474 0.000000 8 H 2.507164 1.078520 0.000000 9 C 2.735420 3.853411 4.235375 0.000000 10 H 2.737337 4.292093 4.516852 1.076641 0.000000 11 C 3.819511 4.774177 5.309699 1.313027 2.074549 12 H 4.548037 5.749422 6.268275 2.092728 2.426768 13 H 4.295426 4.812521 5.450132 2.085810 3.040528 14 C 3.236263 1.315196 2.075552 4.831675 5.407375 15 H 3.561499 2.088183 3.042512 4.923671 5.593699 16 H 4.136777 2.094222 2.425310 5.788959 6.344805 11 12 13 14 15 11 C 0.000000 12 H 1.073172 0.000000 13 H 1.075120 1.825363 0.000000 14 C 5.539036 6.535856 5.361441 0.000000 15 H 5.412030 6.368000 5.115588 1.075098 0.000000 16 H 6.526115 7.544101 6.312848 1.073016 1.825148 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551711 -0.387042 0.539285 2 1 0 -0.386873 -1.308002 1.090589 3 1 0 -0.435837 0.447666 1.219802 4 6 0 0.538077 -0.275293 -0.572082 5 1 0 0.402304 0.667057 -1.090845 6 1 0 0.392144 -1.077963 -1.292771 7 6 0 1.913331 -0.352548 0.026848 8 1 0 2.156933 -1.303416 0.473741 9 6 0 -1.939240 -0.364005 -0.052836 10 1 0 -2.239342 -1.263814 -0.562186 11 6 0 -2.750608 0.667070 -0.001790 12 1 0 -3.728773 0.648399 -0.442859 13 1 0 -2.470509 1.575829 0.499794 14 6 0 2.787999 0.629213 0.055870 15 1 0 2.569168 1.588170 -0.378124 16 1 0 3.753698 0.521707 0.511095 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7646463 1.4600010 1.4031839 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8556105326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\2_react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999191 0.040086 0.002712 -0.001969 Ang= 4.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722518. 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) = -231.692178900 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003597372 0.003360345 0.000192530 2 1 -0.000539968 -0.001764485 -0.000330702 3 1 0.001752947 0.000405563 0.001435197 4 6 -0.003070027 -0.004723443 -0.002372801 5 1 0.000434903 0.000571310 -0.000500330 6 1 -0.000096583 -0.000674597 0.001694445 7 6 0.005631405 0.002449560 0.000175199 8 1 -0.000720967 0.000506820 0.001481077 9 6 0.005545397 0.003387025 -0.000948525 10 1 -0.000728869 -0.000300574 -0.000766896 11 6 -0.002484861 -0.003356917 0.000506889 12 1 -0.000330269 0.000864685 -0.000170227 13 1 -0.000201671 -0.000494827 -0.000439755 14 6 -0.002180586 -0.000540768 -0.000170157 15 1 0.000137493 0.000514459 0.000321939 16 1 0.000449030 -0.000204156 -0.000107883 ------------------------------------------------------------------- Cartesian Forces: Max 0.005631405 RMS 0.001959907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004197439 RMS 0.001105613 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.11D-03 DEPred=-1.38D-03 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 5.76D-01 DXNew= 3.8862D+00 1.7267D+00 Trust test= 8.02D-01 RLast= 5.76D-01 DXMaxT set to 2.31D+00 ITU= 1 1 -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00222 0.00245 0.01286 0.01785 Eigenvalues --- 0.02676 0.02693 0.02768 0.03263 0.04213 Eigenvalues --- 0.04444 0.05446 0.05685 0.08265 0.09147 Eigenvalues --- 0.12474 0.12889 0.15717 0.15860 0.15996 Eigenvalues --- 0.16006 0.16133 0.16343 0.21456 0.22105 Eigenvalues --- 0.22338 0.23159 0.28175 0.29818 0.35409 Eigenvalues --- 0.37154 0.37170 0.37212 0.37230 0.37230 Eigenvalues --- 0.37232 0.37261 0.37292 0.37668 0.38805 Eigenvalues --- 0.53548 0.66978 RFO step: Lambda=-7.83593230D-04 EMin= 1.15633082D-03 Quartic linear search produced a step of -0.02920. Iteration 1 RMS(Cart)= 0.09565866 RMS(Int)= 0.00490483 Iteration 2 RMS(Cart)= 0.00655599 RMS(Int)= 0.00002818 Iteration 3 RMS(Cart)= 0.00001825 RMS(Int)= 0.00002488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05214 -0.00037 -0.00006 0.00039 0.00033 2.05247 R2 2.04690 0.00021 0.00005 0.00051 0.00057 2.04747 R3 2.94898 -0.00206 -0.00022 -0.00920 -0.00943 2.93955 R4 2.85115 0.00085 0.00028 -0.00343 -0.00314 2.84801 R5 2.04891 -0.00041 -0.00004 -0.00046 -0.00050 2.04841 R6 2.05708 -0.00171 -0.00008 -0.00306 -0.00314 2.05395 R7 2.83837 0.00370 0.00008 0.00643 0.00651 2.84489 R8 2.03811 -0.00073 -0.00003 -0.00122 -0.00125 2.03686 R9 2.48536 0.00076 0.00036 0.00045 0.00081 2.48617 R10 2.03456 0.00020 -0.00004 0.00120 0.00116 2.03572 R11 2.48126 0.00420 0.00037 0.00564 0.00601 2.48727 R12 2.02800 0.00002 -0.00001 0.00028 0.00027 2.02827 R13 2.03168 -0.00009 0.00003 -0.00022 -0.00019 2.03149 R14 2.03164 -0.00014 0.00005 -0.00060 -0.00056 2.03108 R15 2.02771 0.00006 0.00002 0.00020 0.00021 2.02792 A1 1.89478 -0.00091 -0.00036 -0.00936 -0.00969 1.88509 A2 1.89260 0.00126 0.00015 0.00731 0.00741 1.90001 A3 1.93027 -0.00132 -0.00009 -0.01289 -0.01295 1.91732 A4 1.89393 -0.00028 -0.00003 0.00483 0.00476 1.89869 A5 1.91047 0.00174 0.00061 0.01505 0.01567 1.92613 A6 1.94082 -0.00050 -0.00029 -0.00488 -0.00520 1.93562 A7 1.89181 -0.00012 0.00020 0.00688 0.00702 1.89883 A8 1.90189 -0.00066 0.00004 -0.00467 -0.00461 1.89728 A9 1.93023 0.00227 -0.00024 0.00915 0.00888 1.93911 A10 1.88317 0.00017 -0.00017 -0.00071 -0.00088 1.88229 A11 1.92853 -0.00042 0.00003 0.00300 0.00293 1.93145 A12 1.92711 -0.00127 0.00014 -0.01362 -0.01347 1.91364 A13 2.00136 0.00265 0.00063 0.01079 0.01140 2.01275 A14 2.18870 -0.00212 -0.00068 -0.00708 -0.00778 2.18092 A15 2.09297 -0.00053 0.00003 -0.00394 -0.00393 2.08904 A16 2.01446 0.00097 0.00052 0.00334 0.00387 2.01832 A17 2.17125 0.00018 -0.00035 0.00048 0.00015 2.17140 A18 2.09721 -0.00116 -0.00028 -0.00398 -0.00424 2.09297 A19 2.13364 -0.00082 -0.00011 -0.00524 -0.00535 2.12828 A20 2.11870 0.00105 0.00000 0.00525 0.00526 2.12396 A21 2.03076 -0.00023 0.00010 0.00006 0.00016 2.03092 A22 2.11947 0.00096 -0.00009 0.00604 0.00595 2.12542 A23 2.13306 -0.00096 -0.00002 -0.00659 -0.00662 2.12645 A24 2.03065 0.00000 0.00012 0.00055 0.00067 2.03131 D1 -3.09442 -0.00053 0.00012 -0.00970 -0.00962 -3.10405 D2 1.14361 -0.00030 0.00019 -0.01011 -0.00993 1.13368 D3 -0.97779 0.00027 0.00014 0.00405 0.00420 -0.97358 D4 -1.03939 -0.00107 -0.00024 -0.01414 -0.01440 -1.05380 D5 -3.08455 -0.00084 -0.00017 -0.01454 -0.01471 -3.09925 D6 1.07724 -0.00027 -0.00022 -0.00038 -0.00057 1.07667 D7 1.06283 0.00060 0.00031 0.00459 0.00489 1.06772 D8 -0.98232 0.00082 0.00039 0.00418 0.00458 -0.97774 D9 -3.10372 0.00139 0.00033 0.01835 0.01871 -3.08500 D10 -0.81918 -0.00084 0.00500 -0.17765 -0.17270 -0.99187 D11 2.34732 -0.00070 0.00703 -0.17074 -0.16375 2.18357 D12 -2.90607 0.00000 0.00511 -0.16762 -0.16249 -3.06856 D13 0.26043 0.00014 0.00714 -0.16071 -0.15354 0.10689 D14 1.28468 -0.00047 0.00494 -0.18033 -0.17538 1.10930 D15 -1.83201 -0.00033 0.00697 -0.17343 -0.16644 -1.99844 D16 1.15023 -0.00053 0.00170 -0.07479 -0.07314 1.07709 D17 -1.97260 -0.00041 0.00230 -0.06100 -0.05869 -2.03128 D18 -3.03820 0.00051 0.00181 -0.05831 -0.05651 -3.09471 D19 0.12217 0.00064 0.00242 -0.04451 -0.04206 0.08010 D20 -0.95622 -0.00036 0.00171 -0.06598 -0.06428 -1.02050 D21 2.20415 -0.00023 0.00232 -0.05218 -0.04983 2.15431 D22 -0.01492 -0.00038 -0.00110 -0.01398 -0.01505 -0.02997 D23 3.12561 -0.00020 -0.00088 -0.00929 -0.01014 3.11547 D24 -3.13684 -0.00028 -0.00047 0.00034 -0.00016 -3.13699 D25 0.00370 -0.00010 -0.00025 0.00503 0.00475 0.00844 D26 3.13206 -0.00083 -0.00366 -0.02272 -0.02638 3.10569 D27 -0.02395 -0.00030 -0.00315 -0.01702 -0.02017 -0.04412 D28 0.01649 -0.00071 -0.00158 -0.01560 -0.01718 -0.00070 D29 -3.13952 -0.00018 -0.00107 -0.00990 -0.01098 3.13268 Item Value Threshold Converged? Maximum Force 0.004197 0.000450 NO RMS Force 0.001106 0.000300 NO Maximum Displacement 0.388381 0.001800 NO RMS Displacement 0.096378 0.001200 NO Predicted change in Energy=-4.729872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.176408 5.865833 -0.105877 2 1 0 -6.099983 5.721195 -0.112433 3 1 0 -7.588934 5.274329 0.702742 4 6 0 -7.480479 7.366978 0.165833 5 1 0 -8.554946 7.503225 0.210052 6 1 0 -7.104103 7.955189 -0.667055 7 6 0 -6.833405 7.828284 1.444452 8 1 0 -5.757401 7.768276 1.464360 9 6 0 -7.759562 5.429319 -1.425248 10 1 0 -7.355045 5.915391 -2.297360 11 6 0 -8.726643 4.545995 -1.555232 12 1 0 -9.134796 4.287776 -2.513741 13 1 0 -9.145635 4.038088 -0.705445 14 6 0 -7.482483 8.248619 2.508821 15 1 0 -8.554912 8.317604 2.527215 16 1 0 -6.970135 8.544376 3.404161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086118 0.000000 3 H 1.083476 1.755327 0.000000 4 C 1.555545 2.166057 2.163149 0.000000 5 H 2.163615 3.050651 2.478690 1.083973 0.000000 6 H 2.164615 2.511293 3.049331 1.086901 1.754575 7 C 2.524358 2.720593 2.764714 1.505448 2.143154 8 H 2.845789 2.606565 3.186589 2.194587 3.077304 9 C 1.507101 2.136089 2.140439 2.522687 2.758247 10 H 2.199311 2.527212 3.076732 2.861846 3.201265 11 C 2.499167 3.219022 2.631216 3.531705 3.448321 12 H 3.481861 4.126870 3.702531 4.404357 4.253749 13 H 2.752815 3.529945 2.436104 3.822745 3.632386 14 C 3.550773 3.894887 3.481329 2.503374 2.643885 15 H 3.852872 4.442494 3.677409 2.763009 2.456106 16 H 4.420125 4.592814 4.286465 3.483315 3.714560 6 7 8 9 10 6 H 0.000000 7 C 2.132568 0.000000 8 H 2.528137 1.077860 0.000000 9 C 2.717445 3.853308 4.222465 0.000000 10 H 2.623289 4.234670 4.487337 1.077256 0.000000 11 C 3.878673 4.832792 5.321413 1.316207 2.075399 12 H 4.580816 5.787822 6.272636 2.092655 2.421459 13 H 4.417353 4.932956 5.486574 2.091611 3.043793 14 C 3.211769 1.315623 2.073049 4.847899 5.344115 15 H 3.526975 2.091744 3.042612 4.959510 5.521489 16 H 4.115809 2.090918 2.415756 5.800859 6.290235 11 12 13 14 15 11 C 0.000000 12 H 1.073315 0.000000 13 H 1.075017 1.825485 0.000000 14 C 5.636833 6.606401 5.552130 0.000000 15 H 5.560656 6.479739 5.395674 1.074803 0.000000 16 H 6.608173 7.604338 6.475206 1.073129 1.825370 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560627 -0.322871 0.539864 2 1 0 -0.424441 -1.205388 1.158144 3 1 0 -0.455963 0.549587 1.173727 4 6 0 0.554601 -0.291261 -0.544105 5 1 0 0.440511 0.609391 -1.136394 6 1 0 0.422339 -1.143737 -1.205276 7 6 0 1.922012 -0.344812 0.083346 8 1 0 2.132779 -1.234468 0.654197 9 6 0 -1.927156 -0.348710 -0.095182 10 1 0 -2.148629 -1.219469 -0.689497 11 6 0 -2.812967 0.619509 0.006275 12 1 0 -3.763656 0.573650 -0.489802 13 1 0 -2.625115 1.497157 0.597973 14 6 0 2.823857 0.610108 0.008066 15 1 0 2.647409 1.512722 -0.548129 16 1 0 3.776449 0.528777 0.495469 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4159676 1.4257069 1.3824393 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4685376778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\2_react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 0.022308 0.001913 -0.001594 Ang= 2.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722403. 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) = -231.692524769 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000432730 0.001882543 -0.000114684 2 1 0.000359971 -0.000027642 0.000285245 3 1 0.000482936 -0.000340834 -0.000019070 4 6 0.000211369 -0.001520280 -0.001229248 5 1 0.000419083 0.000435094 0.000140567 6 1 -0.000224212 -0.000035946 -0.000138756 7 6 0.001318038 -0.000819285 0.001329605 8 1 -0.000465143 0.000617675 0.000028236 9 6 -0.001317176 -0.000245282 -0.000022647 10 1 -0.000251055 -0.000176663 0.000130306 11 6 0.000434106 -0.000587047 -0.000437626 12 1 0.000317392 -0.000378260 -0.000090441 13 1 -0.000456078 0.000616643 -0.000280475 14 6 -0.000545683 0.000455948 0.000153814 15 1 0.000148327 -0.000141217 0.000148143 16 1 0.000000856 0.000264553 0.000117030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882543 RMS 0.000606056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001821006 RMS 0.000486152 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -3.46D-04 DEPred=-4.73D-04 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 4.36D-01 DXNew= 3.8862D+00 1.3072D+00 Trust test= 7.31D-01 RLast= 4.36D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00219 0.00246 0.01316 0.01785 Eigenvalues --- 0.02674 0.02692 0.02821 0.03421 0.04244 Eigenvalues --- 0.04457 0.05268 0.05485 0.08165 0.09102 Eigenvalues --- 0.12467 0.12938 0.15058 0.15781 0.15997 Eigenvalues --- 0.16001 0.16043 0.16139 0.20859 0.21727 Eigenvalues --- 0.22598 0.23097 0.27750 0.29124 0.35202 Eigenvalues --- 0.37094 0.37184 0.37209 0.37224 0.37230 Eigenvalues --- 0.37232 0.37243 0.37401 0.37684 0.38075 Eigenvalues --- 0.53258 0.66249 RFO step: Lambda=-1.54343529D-04 EMin= 1.91442139D-03 Quartic linear search produced a step of -0.11950. Iteration 1 RMS(Cart)= 0.01912923 RMS(Int)= 0.00025834 Iteration 2 RMS(Cart)= 0.00026764 RMS(Int)= 0.00002311 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05247 0.00036 -0.00004 0.00088 0.00084 2.05330 R2 2.04747 -0.00001 -0.00007 0.00026 0.00019 2.04766 R3 2.93955 -0.00079 0.00113 -0.00603 -0.00490 2.93465 R4 2.84801 0.00133 0.00038 0.00415 0.00452 2.85253 R5 2.04841 -0.00035 0.00006 -0.00075 -0.00069 2.04772 R6 2.05395 0.00001 0.00038 -0.00110 -0.00073 2.05322 R7 2.84489 0.00182 -0.00078 0.00727 0.00649 2.85137 R8 2.03686 -0.00050 0.00015 -0.00142 -0.00127 2.03559 R9 2.48617 0.00072 -0.00010 0.00192 0.00183 2.48799 R10 2.03572 -0.00028 -0.00014 -0.00027 -0.00041 2.03531 R11 2.48727 0.00010 -0.00072 0.00155 0.00083 2.48810 R12 2.02827 0.00005 -0.00003 0.00029 0.00026 2.02853 R13 2.03149 -0.00034 0.00002 -0.00076 -0.00073 2.03075 R14 2.03108 -0.00015 0.00007 -0.00033 -0.00026 2.03082 R15 2.02792 0.00017 -0.00003 0.00056 0.00054 2.02846 A1 1.88509 -0.00009 0.00116 -0.00786 -0.00670 1.87839 A2 1.90001 -0.00049 -0.00089 0.00029 -0.00057 1.89944 A3 1.91732 -0.00017 0.00155 -0.00657 -0.00502 1.91229 A4 1.89869 0.00001 -0.00057 0.00390 0.00331 1.90200 A5 1.92613 -0.00043 -0.00187 0.00307 0.00116 1.92729 A6 1.93562 0.00113 0.00062 0.00683 0.00744 1.94306 A7 1.89883 0.00009 -0.00084 0.00471 0.00388 1.90272 A8 1.89728 -0.00028 0.00055 -0.00084 -0.00029 1.89700 A9 1.93911 0.00087 -0.00106 0.00673 0.00567 1.94478 A10 1.88229 -0.00002 0.00010 -0.00303 -0.00294 1.87935 A11 1.93145 -0.00065 -0.00035 -0.00444 -0.00480 1.92665 A12 1.91364 -0.00003 0.00161 -0.00331 -0.00171 1.91193 A13 2.01275 0.00040 -0.00136 0.00642 0.00498 2.01773 A14 2.18092 -0.00027 0.00093 -0.00419 -0.00334 2.17758 A15 2.08904 -0.00011 0.00047 -0.00159 -0.00120 2.08784 A16 2.01832 -0.00049 -0.00046 0.00017 -0.00034 2.01799 A17 2.17140 0.00136 -0.00002 0.00552 0.00546 2.17686 A18 2.09297 -0.00086 0.00051 -0.00522 -0.00475 2.08822 A19 2.12828 -0.00010 0.00064 -0.00239 -0.00176 2.12652 A20 2.12396 0.00020 -0.00063 0.00308 0.00244 2.12640 A21 2.03092 -0.00010 -0.00002 -0.00062 -0.00066 2.03026 A22 2.12542 0.00006 -0.00071 0.00257 0.00185 2.12728 A23 2.12645 0.00007 0.00079 -0.00174 -0.00095 2.12550 A24 2.03131 -0.00014 -0.00008 -0.00084 -0.00092 2.03039 D1 -3.10405 0.00018 0.00115 -0.00681 -0.00566 -3.10971 D2 1.13368 0.00032 0.00119 -0.00534 -0.00415 1.12953 D3 -0.97358 -0.00001 -0.00050 -0.00489 -0.00538 -0.97897 D4 -1.05380 -0.00019 0.00172 -0.01385 -0.01215 -1.06594 D5 -3.09925 -0.00005 0.00176 -0.01238 -0.01063 -3.10989 D6 1.07667 -0.00038 0.00007 -0.01193 -0.01187 1.06480 D7 1.06772 0.00000 -0.00058 -0.00314 -0.00372 1.06400 D8 -0.97774 0.00014 -0.00055 -0.00167 -0.00221 -0.97995 D9 -3.08500 -0.00019 -0.00224 -0.00122 -0.00344 -3.08845 D10 -0.99187 0.00005 0.02064 -0.00088 0.01978 -0.97209 D11 2.18357 -0.00028 0.01957 -0.01667 0.00290 2.18647 D12 -3.06856 0.00053 0.01942 0.01101 0.03043 -3.03812 D13 0.10689 0.00019 0.01835 -0.00478 0.01355 0.12044 D14 1.10930 0.00006 0.02096 -0.00042 0.02054 1.12983 D15 -1.99844 -0.00028 0.01989 -0.01621 0.00366 -1.99479 D16 1.07709 0.00027 0.00874 0.03599 0.04476 1.12185 D17 -2.03128 -0.00013 0.00701 0.01334 0.02035 -2.01094 D18 -3.09471 0.00053 0.00675 0.04346 0.05022 -3.04449 D19 0.08010 0.00012 0.00503 0.02082 0.02581 0.10591 D20 -1.02050 0.00008 0.00768 0.03491 0.04261 -0.97788 D21 2.15431 -0.00032 0.00596 0.01226 0.01820 2.17252 D22 -0.02997 0.00037 0.00180 0.01145 0.01322 -0.01675 D23 3.11547 0.00039 0.00121 0.01556 0.01675 3.13222 D24 -3.13699 -0.00006 0.00002 -0.01226 -0.01221 3.13398 D25 0.00844 -0.00004 -0.00057 -0.00814 -0.00868 -0.00024 D26 3.10569 0.00061 0.00315 0.01297 0.01611 3.12180 D27 -0.04412 0.00081 0.00241 0.02410 0.02650 -0.01762 D28 -0.00070 0.00025 0.00205 -0.00356 -0.00149 -0.00219 D29 3.13268 0.00045 0.00131 0.00757 0.00890 3.14158 Item Value Threshold Converged? Maximum Force 0.001821 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.085284 0.001800 NO RMS Displacement 0.019123 0.001200 NO Predicted change in Energy=-8.485271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.178544 5.868295 -0.106926 2 1 0 -6.102280 5.719439 -0.117583 3 1 0 -7.583632 5.276010 0.705012 4 6 0 -7.474411 7.368231 0.165681 5 1 0 -8.547251 7.514303 0.209095 6 1 0 -7.094953 7.954794 -0.666467 7 6 0 -6.828240 7.833471 1.447374 8 1 0 -5.751311 7.813407 1.459808 9 6 0 -7.763395 5.424170 -1.425741 10 1 0 -7.344430 5.890349 -2.301618 11 6 0 -8.734409 4.544767 -1.557424 12 1 0 -9.128007 4.275493 -2.519125 13 1 0 -9.177851 4.058541 -0.707853 14 6 0 -7.483989 8.238200 2.514892 15 1 0 -8.557577 8.279264 2.539924 16 1 0 -6.974589 8.551743 3.406195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086562 0.000000 3 H 1.083577 1.751483 0.000000 4 C 1.552952 2.163677 2.163376 0.000000 5 H 2.163924 3.050596 2.486855 1.083608 0.000000 6 H 2.161840 2.506688 3.048876 1.086515 1.752088 7 C 2.529916 2.728597 2.768090 1.508881 2.142476 8 H 2.876649 2.645004 3.219549 2.200459 3.077504 9 C 1.509494 2.134892 2.143449 2.528934 2.766906 10 H 2.201063 2.518364 3.078060 2.878992 3.222993 11 C 2.505272 3.221971 2.641519 3.539581 3.460312 12 H 3.486564 4.124004 3.712302 4.416740 4.274383 13 H 2.762888 3.544875 2.453560 3.823456 3.630529 14 C 3.547348 3.896563 3.472775 2.505141 2.640313 15 H 3.836706 4.432102 3.651713 2.764102 2.453169 16 H 4.425438 4.604333 4.289259 3.485893 3.710929 6 7 8 9 10 6 H 0.000000 7 C 2.134052 0.000000 8 H 2.519209 1.077187 0.000000 9 C 2.725320 3.864458 4.252450 0.000000 10 H 2.645352 4.254071 4.514921 1.077040 0.000000 11 C 3.887146 4.845396 5.355985 1.316647 2.072790 12 H 4.593790 5.803555 6.304825 2.092155 2.415826 13 H 4.418254 4.941232 5.526206 2.093082 3.042539 14 C 3.217564 1.316590 2.072637 4.850301 5.360098 15 H 3.539137 2.093562 3.042828 4.950635 5.533459 16 H 4.117938 2.091486 2.414533 5.809606 6.308639 11 12 13 14 15 11 C 0.000000 12 H 1.073451 0.000000 13 H 1.074629 1.824900 0.000000 14 C 5.638152 6.614165 5.542996 0.000000 15 H 5.546711 6.476847 5.361651 1.074664 0.000000 16 H 6.617426 7.617935 6.478319 1.073414 1.824971 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558888 -0.319134 0.539282 2 1 0 -0.426706 -1.197247 1.165430 3 1 0 -0.450652 0.554061 1.171702 4 6 0 0.556416 -0.301492 -0.541201 5 1 0 0.446809 0.590053 -1.147288 6 1 0 0.424182 -1.161314 -1.192150 7 6 0 1.929378 -0.347304 0.082978 8 1 0 2.162851 -1.246071 0.628909 9 6 0 -1.931266 -0.347951 -0.088667 10 1 0 -2.165309 -1.232940 -0.656147 11 6 0 -2.817409 0.621761 0.000593 12 1 0 -3.775107 0.559781 -0.480313 13 1 0 -2.620906 1.519700 0.557298 14 6 0 2.820737 0.618760 0.008089 15 1 0 2.628821 1.527530 -0.532473 16 1 0 3.782207 0.538602 0.478586 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3642795 1.4232430 1.3778032 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2612131694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\2_react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.004025 -0.000246 -0.000355 Ang= 0.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722403. 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) = -231.692592527 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000118640 0.000070466 -0.000218587 2 1 0.000223158 0.000156105 0.000071233 3 1 -0.000240079 -0.000094625 -0.000168828 4 6 0.000357616 -0.000372593 -0.000052214 5 1 0.000039369 -0.000074383 0.000144826 6 1 -0.000003023 0.000208927 -0.000215554 7 6 -0.000421575 0.000837554 0.000328726 8 1 -0.000144819 -0.000449143 -0.000007451 9 6 -0.000469231 -0.000750004 0.000307027 10 1 -0.000033451 0.000213257 0.000156759 11 6 0.000161081 0.000731638 0.000036447 12 1 0.000173736 -0.000176553 0.000022588 13 1 0.000094487 0.000000464 -0.000005211 14 6 0.000386462 0.000029019 -0.000449186 15 1 0.000078699 -0.000253328 -0.000026472 16 1 -0.000083789 -0.000076800 0.000075897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837554 RMS 0.000283653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693048 RMS 0.000176311 Search for a local minimum. Step number 12 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 10 11 12 DE= -6.78D-05 DEPred=-8.49D-05 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 3.8862D+00 3.3340D-01 Trust test= 7.99D-01 RLast= 1.11D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00184 0.00218 0.00251 0.01423 0.01930 Eigenvalues --- 0.02689 0.02719 0.02888 0.03287 0.04128 Eigenvalues --- 0.04499 0.05313 0.05487 0.08120 0.09198 Eigenvalues --- 0.12549 0.13071 0.15469 0.15806 0.15975 Eigenvalues --- 0.16001 0.16109 0.16231 0.20150 0.21753 Eigenvalues --- 0.22448 0.22988 0.27274 0.29323 0.35589 Eigenvalues --- 0.37015 0.37177 0.37216 0.37230 0.37232 Eigenvalues --- 0.37241 0.37257 0.37354 0.37666 0.38499 Eigenvalues --- 0.54049 0.66772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-5.29802585D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84297 0.15703 Iteration 1 RMS(Cart)= 0.00879270 RMS(Int)= 0.00003777 Iteration 2 RMS(Cart)= 0.00005081 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05330 0.00020 -0.00013 0.00073 0.00059 2.05390 R2 2.04766 0.00001 -0.00003 0.00005 0.00002 2.04768 R3 2.93465 -0.00022 0.00077 -0.00153 -0.00076 2.93389 R4 2.85253 -0.00043 -0.00071 -0.00015 -0.00086 2.85167 R5 2.04772 -0.00004 0.00011 -0.00029 -0.00019 2.04754 R6 2.05322 0.00028 0.00011 0.00053 0.00065 2.05386 R7 2.85137 -0.00012 -0.00102 0.00141 0.00039 2.85176 R8 2.03559 -0.00014 0.00020 -0.00061 -0.00041 2.03518 R9 2.48799 -0.00061 -0.00029 -0.00062 -0.00090 2.48709 R10 2.03531 -0.00005 0.00006 -0.00017 -0.00011 2.03520 R11 2.48810 -0.00069 -0.00013 -0.00066 -0.00079 2.48731 R12 2.02853 -0.00004 -0.00004 -0.00002 -0.00006 2.02847 R13 2.03075 -0.00004 0.00012 -0.00030 -0.00019 2.03057 R14 2.03082 -0.00009 0.00004 -0.00030 -0.00026 2.03057 R15 2.02846 0.00000 -0.00008 0.00013 0.00005 2.02850 A1 1.87839 0.00010 0.00105 -0.00040 0.00065 1.87904 A2 1.89944 -0.00022 0.00009 -0.00166 -0.00157 1.89787 A3 1.91229 0.00016 0.00079 0.00012 0.00091 1.91321 A4 1.90200 0.00013 -0.00052 0.00134 0.00083 1.90283 A5 1.92729 -0.00024 -0.00018 -0.00159 -0.00177 1.92552 A6 1.94306 0.00007 -0.00117 0.00210 0.00094 1.94400 A7 1.90272 -0.00001 -0.00061 -0.00016 -0.00077 1.90194 A8 1.89700 0.00011 0.00004 0.00124 0.00128 1.89828 A9 1.94478 -0.00012 -0.00089 0.00110 0.00021 1.94499 A10 1.87935 -0.00001 0.00046 -0.00044 0.00002 1.87938 A11 1.92665 -0.00004 0.00075 -0.00243 -0.00167 1.92498 A12 1.91193 0.00006 0.00027 0.00068 0.00095 1.91288 A13 2.01773 -0.00016 -0.00078 -0.00010 -0.00089 2.01684 A14 2.17758 -0.00001 0.00052 -0.00043 0.00008 2.17766 A15 2.08784 0.00017 0.00019 0.00047 0.00065 2.08850 A16 2.01799 -0.00022 0.00005 -0.00167 -0.00162 2.01637 A17 2.17686 0.00008 -0.00086 0.00203 0.00118 2.17804 A18 2.08822 0.00015 0.00075 -0.00033 0.00042 2.08864 A19 2.12652 0.00005 0.00028 -0.00001 0.00026 2.12678 A20 2.12640 -0.00008 -0.00038 0.00017 -0.00022 2.12618 A21 2.03026 0.00003 0.00010 -0.00015 -0.00005 2.03021 A22 2.12728 -0.00021 -0.00029 -0.00066 -0.00096 2.12632 A23 2.12550 0.00020 0.00015 0.00092 0.00106 2.12656 A24 2.03039 0.00001 0.00015 -0.00022 -0.00008 2.03031 D1 -3.10971 0.00008 0.00089 0.00312 0.00401 -3.10570 D2 1.12953 0.00003 0.00065 0.00304 0.00369 1.13322 D3 -0.97897 -0.00005 0.00085 0.00068 0.00152 -0.97745 D4 -1.06594 0.00015 0.00191 0.00246 0.00436 -1.06158 D5 -3.10989 0.00010 0.00167 0.00238 0.00405 -3.10584 D6 1.06480 0.00002 0.00186 0.00001 0.00188 1.06668 D7 1.06400 -0.00002 0.00058 0.00273 0.00331 1.06731 D8 -0.97995 -0.00007 0.00035 0.00265 0.00300 -0.97695 D9 -3.08845 -0.00015 0.00054 0.00029 0.00083 -3.08762 D10 -0.97209 0.00002 -0.00311 -0.01412 -0.01723 -0.98932 D11 2.18647 0.00005 -0.00046 -0.01574 -0.01620 2.17027 D12 -3.03812 -0.00005 -0.00478 -0.01274 -0.01752 -3.05564 D13 0.12044 -0.00002 -0.00213 -0.01436 -0.01649 0.10395 D14 1.12983 -0.00011 -0.00322 -0.01476 -0.01799 1.11185 D15 -1.99479 -0.00007 -0.00057 -0.01639 -0.01696 -2.01175 D16 1.12185 -0.00006 -0.00703 -0.00111 -0.00814 1.11370 D17 -2.01094 0.00018 -0.00319 0.00737 0.00418 -2.00676 D18 -3.04449 -0.00018 -0.00789 -0.00224 -0.01012 -3.05461 D19 0.10591 0.00006 -0.00405 0.00625 0.00220 0.10811 D20 -0.97788 -0.00017 -0.00669 -0.00382 -0.01052 -0.98840 D21 2.17252 0.00007 -0.00286 0.00466 0.00180 2.17432 D22 -0.01675 0.00007 -0.00208 0.00224 0.00017 -0.01659 D23 3.13222 -0.00021 -0.00263 -0.00572 -0.00835 3.12387 D24 3.13398 0.00032 0.00192 0.01105 0.01296 -3.13624 D25 -0.00024 0.00004 0.00136 0.00309 0.00445 0.00421 D26 3.12180 0.00019 -0.00253 0.00818 0.00566 3.12745 D27 -0.01762 -0.00007 -0.00416 0.00371 -0.00045 -0.01807 D28 -0.00219 0.00023 0.00023 0.00651 0.00674 0.00455 D29 3.14158 -0.00004 -0.00140 0.00204 0.00064 -3.14097 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.028267 0.001800 NO RMS Displacement 0.008787 0.001200 NO Predicted change in Energy=-1.139873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.184667 5.870686 -0.105659 2 1 0 -6.108644 5.717649 -0.113007 3 1 0 -7.595101 5.280682 0.705264 4 6 0 -7.473104 7.372095 0.164493 5 1 0 -8.545217 7.522437 0.208810 6 1 0 -7.091966 7.956738 -0.668686 7 6 0 -6.826086 7.836131 1.446440 8 1 0 -5.749742 7.802965 1.462121 9 6 0 -7.768578 5.426874 -1.424476 10 1 0 -7.356399 5.902827 -2.298243 11 6 0 -8.730764 4.538866 -1.559002 12 1 0 -9.120190 4.266924 -2.521616 13 1 0 -9.167243 4.043583 -0.711183 14 6 0 -7.480847 8.241415 2.513765 15 1 0 -8.554274 8.283574 2.538037 16 1 0 -6.972049 8.547032 3.408187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086876 0.000000 3 H 1.083586 1.752159 0.000000 4 C 1.552549 2.162394 2.163638 0.000000 5 H 2.162930 3.049215 2.484884 1.083510 0.000000 6 H 2.162685 2.507832 3.049945 1.086858 1.752301 7 C 2.529934 2.726639 2.769665 1.509089 2.141387 8 H 2.872395 2.637875 3.215602 2.199878 3.076388 9 C 1.509039 2.135388 2.141789 2.529034 2.768064 10 H 2.199534 2.523181 3.076540 2.870093 3.212746 11 C 2.505268 3.218065 2.639493 3.546736 3.472936 12 H 3.486423 4.120123 3.710304 4.423818 4.287678 13 H 2.763254 3.537702 2.451197 3.836132 3.651811 14 C 3.545344 3.892591 3.471264 2.504967 2.638680 15 H 3.832360 4.426411 3.646427 2.762868 2.450451 16 H 4.422121 4.598879 4.285211 3.486128 3.709538 6 7 8 9 10 6 H 0.000000 7 C 2.135181 0.000000 8 H 2.523004 1.076969 0.000000 9 C 2.725663 3.864579 4.248995 0.000000 10 H 2.635134 4.247534 4.509125 1.076982 0.000000 11 C 3.893607 4.851024 5.354253 1.316229 2.072618 12 H 4.600193 5.809270 6.303465 2.091902 2.415996 13 H 4.429601 4.951744 5.525895 2.092497 3.042154 14 C 3.218737 1.316112 2.072418 4.849142 5.351626 15 H 3.539526 2.092468 3.042035 4.947683 5.521998 16 H 4.121132 2.091683 2.415542 5.807279 6.301023 11 12 13 14 15 11 C 0.000000 12 H 1.073420 0.000000 13 H 1.074531 1.824764 0.000000 14 C 5.644342 6.621109 5.555719 0.000000 15 H 5.553352 6.484892 5.376866 1.074529 0.000000 16 H 6.620533 7.622100 6.486073 1.073438 1.824831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558186 -0.306868 0.540026 2 1 0 -0.425919 -1.173361 1.182672 3 1 0 -0.451560 0.578404 1.155723 4 6 0 0.558546 -0.310689 -0.538541 5 1 0 0.452035 0.571146 -1.159037 6 1 0 0.425871 -1.180877 -1.176060 7 6 0 1.930782 -0.346922 0.088359 8 1 0 2.158426 -1.232569 0.657278 9 6 0 -1.929772 -0.346458 -0.087974 10 1 0 -2.156207 -1.235086 -0.652738 11 6 0 -2.822645 0.616906 -0.003327 12 1 0 -3.781500 0.544166 -0.480334 13 1 0 -2.632986 1.518144 0.550221 14 6 0 2.821696 0.617833 0.000771 15 1 0 2.629413 1.518170 -0.553334 16 1 0 3.779894 0.549048 0.479723 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4173095 1.4212242 1.3767504 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2671832858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\2_react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006599 0.000128 -0.000258 Ang= 0.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692600747 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000116178 0.000030622 0.000050269 2 1 0.000016589 -0.000045356 -0.000052162 3 1 -0.000064380 0.000017205 0.000012624 4 6 -0.000062036 0.000115464 0.000013823 5 1 -0.000086030 0.000048567 0.000000163 6 1 -0.000005257 -0.000007858 -0.000029829 7 6 -0.000030461 -0.000404560 0.000022107 8 1 0.000059960 0.000133137 -0.000122579 9 6 -0.000100873 -0.000001706 0.000040140 10 1 0.000052946 0.000020838 -0.000019628 11 6 0.000170518 0.000042822 0.000031166 12 1 -0.000008421 0.000044088 0.000022593 13 1 -0.000016553 0.000006439 0.000050134 14 6 0.000024180 -0.000245572 0.000117545 15 1 -0.000037347 0.000158166 -0.000080334 16 1 -0.000029014 0.000087706 -0.000056033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404560 RMS 0.000094434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302314 RMS 0.000079744 Search for a local minimum. Step number 13 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 10 11 12 13 DE= -8.22D-06 DEPred=-1.14D-05 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 3.8862D+00 1.5021D-01 Trust test= 7.21D-01 RLast= 5.01D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00175 0.00219 0.00249 0.01550 0.01953 Eigenvalues --- 0.02689 0.02834 0.03218 0.03623 0.04225 Eigenvalues --- 0.04479 0.05317 0.05488 0.08132 0.09217 Eigenvalues --- 0.12519 0.13225 0.15406 0.15808 0.15910 Eigenvalues --- 0.16001 0.16085 0.16167 0.20463 0.21945 Eigenvalues --- 0.22251 0.23319 0.26930 0.29378 0.35500 Eigenvalues --- 0.37053 0.37187 0.37209 0.37229 0.37230 Eigenvalues --- 0.37234 0.37256 0.37417 0.37764 0.38690 Eigenvalues --- 0.53844 0.66270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.06732327D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73491 0.22169 0.04341 Iteration 1 RMS(Cart)= 0.00152993 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05390 0.00002 -0.00019 0.00026 0.00007 2.05397 R2 2.04768 0.00002 -0.00001 0.00003 0.00002 2.04770 R3 2.93389 -0.00010 0.00041 -0.00042 0.00000 2.93389 R4 2.85167 -0.00018 0.00003 -0.00060 -0.00057 2.85110 R5 2.04754 0.00009 0.00008 0.00008 0.00016 2.04769 R6 2.05386 0.00002 -0.00014 0.00024 0.00010 2.05397 R7 2.85176 -0.00019 -0.00039 -0.00003 -0.00042 2.85135 R8 2.03518 0.00005 0.00016 -0.00009 0.00008 2.03525 R9 2.48709 0.00001 0.00016 -0.00033 -0.00017 2.48693 R10 2.03520 0.00005 0.00005 0.00003 0.00008 2.03528 R11 2.48731 -0.00018 0.00017 -0.00050 -0.00033 2.48698 R12 2.02847 -0.00003 0.00000 -0.00007 -0.00007 2.02840 R13 2.03057 0.00004 0.00008 0.00000 0.00008 2.03065 R14 2.03057 0.00004 0.00008 -0.00002 0.00006 2.03062 R15 2.02850 -0.00004 -0.00004 -0.00005 -0.00009 2.02842 A1 1.87904 0.00001 0.00012 0.00043 0.00054 1.87958 A2 1.89787 0.00009 0.00044 -0.00006 0.00038 1.89825 A3 1.91321 -0.00003 -0.00002 0.00013 0.00011 1.91332 A4 1.90283 -0.00003 -0.00036 0.00002 -0.00035 1.90248 A5 1.92552 0.00003 0.00042 -0.00075 -0.00033 1.92519 A6 1.94400 -0.00007 -0.00057 0.00025 -0.00032 1.94368 A7 1.90194 0.00012 0.00004 0.00023 0.00027 1.90221 A8 1.89828 0.00005 -0.00033 0.00037 0.00004 1.89832 A9 1.94499 -0.00030 -0.00030 -0.00073 -0.00103 1.94397 A10 1.87938 -0.00005 0.00012 -0.00004 0.00008 1.87946 A11 1.92498 0.00007 0.00065 -0.00043 0.00022 1.92520 A12 1.91288 0.00011 -0.00018 0.00064 0.00046 1.91334 A13 2.01684 -0.00003 0.00002 -0.00039 -0.00036 2.01648 A14 2.17766 -0.00008 0.00012 -0.00023 -0.00011 2.17756 A15 2.08850 0.00011 -0.00012 0.00065 0.00053 2.08903 A16 2.01637 0.00004 0.00044 -0.00050 -0.00005 2.01632 A17 2.17804 -0.00014 -0.00055 0.00008 -0.00047 2.17757 A18 2.08864 0.00010 0.00010 0.00042 0.00051 2.08915 A19 2.12678 0.00000 0.00001 0.00008 0.00009 2.12687 A20 2.12618 -0.00002 -0.00005 -0.00015 -0.00020 2.12598 A21 2.03021 0.00002 0.00004 0.00007 0.00012 2.03033 A22 2.12632 -0.00004 0.00017 -0.00055 -0.00038 2.12594 A23 2.12656 0.00004 -0.00024 0.00057 0.00032 2.12688 A24 2.03031 0.00000 0.00006 -0.00001 0.00005 2.03036 D1 -3.10570 0.00000 -0.00082 0.00149 0.00067 -3.10503 D2 1.13322 -0.00004 -0.00080 0.00121 0.00041 1.13363 D3 -0.97745 -0.00002 -0.00017 0.00063 0.00046 -0.97698 D4 -1.06158 0.00005 -0.00063 0.00198 0.00135 -1.06023 D5 -3.10584 0.00001 -0.00061 0.00169 0.00108 -3.10476 D6 1.06668 0.00003 0.00002 0.00112 0.00114 1.06781 D7 1.06731 0.00002 -0.00072 0.00121 0.00049 1.06780 D8 -0.97695 -0.00002 -0.00070 0.00092 0.00022 -0.97673 D9 -3.08762 0.00000 -0.00007 0.00035 0.00028 -3.08734 D10 -0.98932 0.00000 0.00371 -0.00449 -0.00079 -0.99011 D11 2.17027 -0.00001 0.00417 -0.00448 -0.00031 2.16996 D12 -3.05564 -0.00002 0.00332 -0.00464 -0.00132 -3.05696 D13 0.10395 -0.00002 0.00378 -0.00463 -0.00085 0.10310 D14 1.11185 0.00004 0.00388 -0.00432 -0.00044 1.11140 D15 -2.01175 0.00004 0.00434 -0.00431 0.00003 -2.01172 D16 1.11370 0.00003 0.00022 0.00045 0.00066 1.11437 D17 -2.00676 -0.00007 -0.00199 -0.00144 -0.00343 -2.01019 D18 -3.05461 0.00003 0.00050 -0.00004 0.00046 -3.05415 D19 0.10811 -0.00007 -0.00170 -0.00193 -0.00363 0.10448 D20 -0.98840 0.00008 0.00094 0.00004 0.00097 -0.98743 D21 2.17432 -0.00002 -0.00127 -0.00185 -0.00312 2.17120 D22 -0.01659 -0.00010 -0.00062 -0.00067 -0.00129 -0.01787 D23 3.12387 0.00014 0.00149 0.00267 0.00415 3.12802 D24 -3.13624 -0.00020 -0.00291 -0.00262 -0.00553 3.14141 D25 0.00421 0.00004 -0.00080 0.00072 -0.00009 0.00413 D26 3.12745 -0.00003 -0.00220 0.00141 -0.00079 3.12666 D27 -0.01807 0.00002 -0.00103 0.00113 0.00010 -0.01797 D28 0.00455 -0.00004 -0.00172 0.00143 -0.00029 0.00426 D29 -3.14097 0.00001 -0.00056 0.00115 0.00059 -3.14038 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.006591 0.001800 NO RMS Displacement 0.001530 0.001200 NO Predicted change in Energy=-1.798375D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.184526 5.870248 -0.105781 2 1 0 -6.108437 5.717418 -0.113090 3 1 0 -7.595496 5.279832 0.704585 4 6 0 -7.473864 7.371348 0.165120 5 1 0 -8.546099 7.521229 0.210054 6 1 0 -7.093272 7.956679 -0.667895 7 6 0 -6.826329 7.833735 1.447142 8 1 0 -5.749910 7.801148 1.461626 9 6 0 -7.768220 5.427278 -1.424634 10 1 0 -7.356573 5.904449 -2.298037 11 6 0 -8.729932 4.539010 -1.559138 12 1 0 -9.120171 4.267788 -2.521586 13 1 0 -9.165783 4.043310 -0.711184 14 6 0 -7.480599 8.240979 2.513914 15 1 0 -8.553927 8.287062 2.536720 16 1 0 -6.971733 8.548965 3.407430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086911 0.000000 3 H 1.083597 1.752546 0.000000 4 C 1.552548 2.162701 2.163390 0.000000 5 H 2.163186 3.049648 2.484365 1.083592 0.000000 6 H 2.162752 2.508386 3.049827 1.086912 1.752461 7 C 2.528865 2.725525 2.768651 1.508869 2.141414 8 H 2.871109 2.636324 3.215017 2.199471 3.076274 9 C 1.508739 2.135231 2.141296 2.528512 2.768020 10 H 2.199262 2.523256 3.076194 2.869267 3.212394 11 C 2.504540 3.217442 2.638220 3.545830 3.472387 12 H 3.485787 4.119808 3.709049 4.422759 4.286758 13 H 2.762173 3.536626 2.449325 3.834885 3.650838 14 C 3.545536 3.892600 3.472069 2.504623 2.638389 15 H 3.833935 4.427751 3.649485 2.762165 2.449476 16 H 4.423060 4.599673 4.287386 3.485899 3.709188 6 7 8 9 10 6 H 0.000000 7 C 2.135359 0.000000 8 H 2.522632 1.077009 0.000000 9 C 2.725083 3.863327 4.247274 0.000000 10 H 2.634073 4.246136 4.507095 1.077023 0.000000 11 C 3.892741 4.849396 5.352298 1.316055 2.072802 12 H 4.599174 5.807623 6.301529 2.091767 2.416383 13 H 4.428503 4.949621 5.523645 2.092263 3.042233 14 C 3.217881 1.316024 2.072690 4.848897 5.350666 15 H 3.537262 2.092195 3.042113 4.948538 5.521356 16 H 4.119933 2.091752 2.416244 5.807595 6.300311 11 12 13 14 15 11 C 0.000000 12 H 1.073384 0.000000 13 H 1.074575 1.824836 0.000000 14 C 5.644038 6.620476 5.555316 0.000000 15 H 5.554721 6.485495 5.378911 1.074559 0.000000 16 H 6.621012 7.622171 6.486738 1.073392 1.824847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558403 -0.307739 0.539564 2 1 0 -0.426098 -1.175334 1.180774 3 1 0 -0.452324 0.576846 1.156361 4 6 0 0.558378 -0.308955 -0.538955 5 1 0 0.452128 0.574371 -1.157517 6 1 0 0.425909 -1.177769 -1.178479 7 6 0 1.929743 -0.346438 0.089246 8 1 0 2.156771 -1.233795 0.655819 9 6 0 -1.929474 -0.346473 -0.088894 10 1 0 -2.155207 -1.233865 -0.655955 11 6 0 -2.822178 0.616635 -0.002265 12 1 0 -3.780675 0.545419 -0.480140 13 1 0 -2.632315 1.516624 0.553328 14 6 0 2.821858 0.617085 0.001642 15 1 0 2.631270 1.516541 -0.554534 16 1 0 3.780995 0.546267 0.478310 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4263303 1.4215288 1.3772073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2924427765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\2_react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000777 0.000021 0.000047 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692602165 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000026790 0.000066460 0.000033597 2 1 -0.000020347 -0.000014010 -0.000006466 3 1 0.000017446 0.000004041 0.000030417 4 6 -0.000020351 -0.000085348 0.000029702 5 1 -0.000023724 0.000014125 -0.000009180 6 1 0.000008296 -0.000001458 0.000037285 7 6 0.000076699 0.000012040 -0.000136914 8 1 0.000021453 -0.000027376 -0.000000360 9 6 0.000015873 0.000083529 -0.000031593 10 1 0.000025338 -0.000030972 -0.000023474 11 6 -0.000038778 -0.000057658 -0.000018504 12 1 -0.000008867 0.000006490 0.000001367 13 1 0.000000749 -0.000009331 0.000009042 14 6 -0.000047701 0.000122143 0.000051845 15 1 -0.000025306 -0.000028260 0.000018197 16 1 -0.000007569 -0.000054416 0.000015039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136914 RMS 0.000042272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121240 RMS 0.000026178 Search for a local minimum. Step number 14 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 10 11 12 13 14 DE= -1.42D-06 DEPred=-1.80D-06 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 9.99D-03 DXNew= 3.8862D+00 2.9963D-02 Trust test= 7.88D-01 RLast= 9.99D-03 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00196 0.00218 0.00253 0.01606 0.01962 Eigenvalues --- 0.02671 0.02850 0.03262 0.04149 0.04456 Eigenvalues --- 0.04477 0.05382 0.05484 0.08139 0.09212 Eigenvalues --- 0.12582 0.13184 0.15095 0.15810 0.15908 Eigenvalues --- 0.15998 0.16080 0.16248 0.20503 0.21322 Eigenvalues --- 0.22306 0.23223 0.27043 0.29766 0.34891 Eigenvalues --- 0.37031 0.37064 0.37195 0.37224 0.37231 Eigenvalues --- 0.37237 0.37257 0.37439 0.37537 0.38000 Eigenvalues --- 0.55109 0.66311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.09853480D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69631 0.21642 0.07226 0.01500 Iteration 1 RMS(Cart)= 0.00144122 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05397 -0.00002 -0.00008 0.00002 -0.00006 2.05390 R2 2.04770 0.00001 -0.00001 0.00004 0.00003 2.04773 R3 2.93389 -0.00004 0.00014 -0.00021 -0.00007 2.93382 R4 2.85110 0.00006 0.00018 -0.00002 0.00016 2.85126 R5 2.04769 0.00003 -0.00002 0.00009 0.00007 2.04776 R6 2.05397 -0.00003 -0.00008 0.00001 -0.00007 2.05390 R7 2.85135 -0.00003 -0.00001 -0.00008 -0.00008 2.85127 R8 2.03525 0.00002 0.00003 0.00002 0.00006 2.03531 R9 2.48693 0.00012 0.00010 0.00008 0.00018 2.48711 R10 2.03528 0.00001 -0.00001 0.00003 0.00003 2.03530 R11 2.48698 0.00008 0.00016 -0.00006 0.00010 2.48708 R12 2.02840 0.00000 0.00002 -0.00003 -0.00001 2.02839 R13 2.03065 0.00001 0.00000 0.00003 0.00003 2.03068 R14 2.03062 0.00002 0.00001 0.00005 0.00006 2.03068 R15 2.02842 -0.00001 0.00001 -0.00004 -0.00002 2.02839 A1 1.87958 -0.00001 -0.00012 0.00003 -0.00009 1.87949 A2 1.89825 0.00002 0.00003 0.00014 0.00017 1.89841 A3 1.91332 -0.00002 -0.00004 -0.00008 -0.00012 1.91320 A4 1.90248 -0.00003 -0.00002 -0.00014 -0.00016 1.90233 A5 1.92519 0.00002 0.00024 -0.00010 0.00014 1.92533 A6 1.94368 0.00002 -0.00010 0.00015 0.00006 1.94374 A7 1.90221 0.00001 -0.00007 0.00026 0.00019 1.90240 A8 1.89832 0.00001 -0.00012 0.00010 -0.00002 1.89830 A9 1.94397 -0.00002 0.00021 -0.00034 -0.00013 1.94383 A10 1.87946 0.00000 0.00002 -0.00005 -0.00003 1.87943 A11 1.92520 0.00001 0.00015 0.00003 0.00018 1.92538 A12 1.91334 -0.00002 -0.00020 0.00001 -0.00018 1.91315 A13 2.01648 0.00000 0.00011 -0.00011 0.00000 2.01648 A14 2.17756 -0.00003 0.00007 -0.00018 -0.00011 2.17745 A15 2.08903 0.00002 -0.00020 0.00029 0.00009 2.08912 A16 2.01632 0.00002 0.00016 -0.00002 0.00014 2.01647 A17 2.17757 -0.00002 -0.00004 -0.00008 -0.00012 2.17744 A18 2.08915 -0.00001 -0.00012 0.00011 -0.00001 2.08914 A19 2.12687 0.00000 -0.00002 0.00005 0.00002 2.12689 A20 2.12598 0.00000 0.00004 -0.00007 -0.00003 2.12596 A21 2.03033 0.00000 -0.00002 0.00003 0.00000 2.03033 A22 2.12594 0.00001 0.00017 -0.00017 0.00001 2.12594 A23 2.12688 0.00000 -0.00018 0.00019 0.00001 2.12690 A24 2.03036 -0.00001 0.00001 -0.00002 -0.00002 2.03034 D1 -3.10503 0.00000 -0.00047 0.00010 -0.00036 -3.10539 D2 1.13363 -0.00001 -0.00038 -0.00004 -0.00043 1.13320 D3 -0.97698 0.00001 -0.00019 0.00009 -0.00010 -0.97708 D4 -1.06023 -0.00001 -0.00061 0.00014 -0.00047 -1.06070 D5 -3.10476 -0.00002 -0.00052 -0.00001 -0.00053 -3.10529 D6 1.06781 0.00000 -0.00033 0.00012 -0.00021 1.06761 D7 1.06780 0.00001 -0.00038 0.00002 -0.00036 1.06743 D8 -0.97673 -0.00001 -0.00030 -0.00013 -0.00043 -0.97716 D9 -3.08734 0.00002 -0.00010 0.00000 -0.00010 -3.08744 D10 -0.99011 0.00000 0.00145 0.00170 0.00315 -0.98696 D11 2.16996 -0.00001 0.00147 0.00092 0.00238 2.17234 D12 -3.05696 0.00001 0.00147 0.00177 0.00324 -3.05372 D13 0.10310 0.00000 0.00149 0.00099 0.00248 0.10559 D14 1.11140 0.00002 0.00140 0.00192 0.00331 1.11472 D15 -2.01172 0.00001 0.00142 0.00113 0.00255 -2.00917 D16 1.11437 -0.00002 -0.00016 -0.00034 -0.00050 1.11386 D17 -2.01019 0.00001 0.00037 0.00007 0.00045 -2.00974 D18 -3.05415 -0.00001 -0.00001 -0.00022 -0.00023 -3.05438 D19 0.10448 0.00002 0.00052 0.00019 0.00072 0.10520 D20 -0.98743 -0.00001 -0.00002 -0.00025 -0.00027 -0.98770 D21 2.17120 0.00001 0.00052 0.00016 0.00068 2.17188 D22 -0.01787 0.00002 0.00018 -0.00035 -0.00018 -0.01805 D23 3.12802 -0.00006 -0.00078 -0.00082 -0.00160 3.12642 D24 3.14141 0.00004 0.00073 0.00008 0.00081 -3.14096 D25 0.00413 -0.00004 -0.00023 -0.00038 -0.00062 0.00351 D26 3.12666 0.00000 -0.00050 0.00048 -0.00001 3.12665 D27 -0.01797 0.00000 -0.00039 0.00066 0.00027 -0.01770 D28 0.00426 -0.00002 -0.00048 -0.00033 -0.00081 0.00345 D29 -3.14038 -0.00001 -0.00037 -0.00015 -0.00052 -3.14090 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005184 0.001800 NO RMS Displacement 0.001441 0.001200 NO Predicted change in Energy=-2.320260D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.183754 5.870547 -0.105996 2 1 0 -6.107617 5.718315 -0.113640 3 1 0 -7.594033 5.280055 0.704687 4 6 0 -7.474079 7.371427 0.164847 5 1 0 -8.546419 7.520816 0.209753 6 1 0 -7.093770 7.956958 -0.668110 7 6 0 -6.826558 7.834158 1.446701 8 1 0 -5.750102 7.801793 1.461111 9 6 0 -7.767523 5.426934 -1.424694 10 1 0 -7.354335 5.901896 -2.298591 11 6 0 -8.730536 4.539891 -1.558490 12 1 0 -9.120833 4.268074 -2.520740 13 1 0 -9.167599 4.046053 -0.710053 14 6 0 -7.481014 8.240504 2.513820 15 1 0 -8.554408 8.285615 2.536879 16 1 0 -6.972292 8.547443 3.407762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086878 0.000000 3 H 1.083613 1.752474 0.000000 4 C 1.552509 2.162764 2.163251 0.000000 5 H 2.163316 3.049810 2.484554 1.083627 0.000000 6 H 2.162679 2.508278 3.049696 1.086876 1.752441 7 C 2.528680 2.725497 2.768221 1.508825 2.141529 8 H 2.870696 2.636008 3.214253 2.199457 3.076400 9 C 1.508822 2.135194 2.141480 2.528598 2.768111 10 H 2.199444 2.522304 3.076332 2.870956 3.214616 11 C 2.504580 3.218070 2.638457 3.544880 3.470807 12 H 3.485855 4.120291 3.709259 4.422101 4.285542 13 H 2.762120 3.537748 2.449563 3.832959 3.647723 14 C 3.545206 3.892454 3.471310 2.504599 2.638515 15 H 3.833540 4.427535 3.648649 2.762134 2.449590 16 H 4.422328 4.599120 4.285908 3.485871 3.709326 6 7 8 9 10 6 H 0.000000 7 C 2.135160 0.000000 8 H 2.522520 1.077039 0.000000 9 C 2.725323 3.863296 4.247095 0.000000 10 H 2.636217 4.247281 4.507609 1.077037 0.000000 11 C 3.892059 4.848557 5.351728 1.316108 2.072857 12 H 4.598813 5.806999 6.301122 2.091822 2.416452 13 H 4.426929 4.947909 5.522574 2.092309 3.042291 14 C 3.217924 1.316120 2.072853 4.848727 5.352049 15 H 3.537433 2.092311 3.042284 4.948263 5.523047 16 H 4.120214 2.091835 2.416442 5.807117 6.301376 11 12 13 14 15 11 C 0.000000 12 H 1.073378 0.000000 13 H 1.074591 1.824847 0.000000 14 C 5.642655 6.619365 5.552598 0.000000 15 H 5.552793 6.483901 5.375170 1.074589 0.000000 16 H 6.619332 7.620785 6.483694 1.073379 1.824852 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558222 -0.309059 0.539405 2 1 0 -0.425796 -1.177707 1.179106 3 1 0 -0.451726 0.574444 1.157707 4 6 0 0.558117 -0.308338 -0.539516 5 1 0 0.451542 0.575859 -1.156836 6 1 0 0.425673 -1.176236 -1.180227 7 6 0 1.929603 -0.346753 0.088261 8 1 0 2.156686 -1.234860 0.653694 9 6 0 -1.929645 -0.346719 -0.088548 10 1 0 -2.156927 -1.234463 -0.654464 11 6 0 -2.821249 0.617489 -0.002018 12 1 0 -3.780028 0.547151 -0.479443 13 1 0 -2.629998 1.517651 0.552849 14 6 0 2.821404 0.617346 0.002385 15 1 0 2.630391 1.517835 -0.552030 16 1 0 3.780141 0.546532 0.479827 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4148845 1.4220255 1.3775084 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2956154878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\2_react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000556 -0.000027 0.000031 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692602363 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000024618 0.000034898 0.000015982 2 1 -0.000001332 0.000002415 0.000001802 3 1 0.000003090 -0.000004328 0.000004041 4 6 0.000013415 -0.000010499 -0.000019072 5 1 0.000006996 -0.000006912 0.000002899 6 1 -0.000000272 0.000005551 -0.000004583 7 6 -0.000002762 -0.000004706 0.000017881 8 1 -0.000003233 -0.000001785 0.000000192 9 6 0.000023194 -0.000019596 -0.000009391 10 1 -0.000008122 0.000003119 0.000000261 11 6 -0.000016308 0.000011202 0.000002588 12 1 -0.000000351 -0.000002785 -0.000004299 13 1 0.000006134 -0.000003605 -0.000000511 14 6 0.000002235 -0.000007407 -0.000009011 15 1 0.000000019 -0.000004082 0.000001238 16 1 0.000001914 0.000008521 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034898 RMS 0.000010314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025867 RMS 0.000005260 Search for a local minimum. Step number 15 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 10 11 12 13 14 15 DE= -1.99D-07 DEPred=-2.32D-07 R= 8.56D-01 Trust test= 8.56D-01 RLast= 7.58D-03 DXMaxT set to 2.31D+00 ITU= 0 1 1 1 1 1 1 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00198 0.00222 0.00250 0.01657 0.02041 Eigenvalues --- 0.02772 0.02918 0.03248 0.04283 0.04452 Eigenvalues --- 0.04615 0.05337 0.05484 0.08115 0.09210 Eigenvalues --- 0.12541 0.13298 0.15012 0.15800 0.15889 Eigenvalues --- 0.16000 0.16082 0.16207 0.20288 0.20948 Eigenvalues --- 0.22352 0.23322 0.27029 0.29385 0.34526 Eigenvalues --- 0.37023 0.37053 0.37197 0.37227 0.37232 Eigenvalues --- 0.37243 0.37264 0.37431 0.37678 0.37974 Eigenvalues --- 0.55122 0.66236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.26921654D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84727 0.11794 0.03052 0.00399 0.00028 Iteration 1 RMS(Cart)= 0.00022886 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R2 2.04773 0.00000 -0.00001 0.00002 0.00001 2.04774 R3 2.93382 -0.00003 0.00002 -0.00010 -0.00008 2.93374 R4 2.85126 0.00001 0.00000 0.00004 0.00004 2.85130 R5 2.04776 -0.00001 -0.00001 0.00000 -0.00002 2.04774 R6 2.05390 0.00001 0.00000 0.00001 0.00001 2.05391 R7 2.85127 0.00001 0.00002 0.00000 0.00002 2.85129 R8 2.03531 0.00000 -0.00001 0.00000 -0.00001 2.03530 R9 2.48711 -0.00001 -0.00002 0.00000 -0.00002 2.48709 R10 2.03530 0.00000 -0.00001 0.00000 0.00000 2.03530 R11 2.48708 0.00000 0.00000 0.00001 0.00000 2.48709 R12 2.02839 0.00000 0.00000 0.00001 0.00001 2.02840 R13 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03068 R14 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03068 R15 2.02839 0.00000 0.00001 0.00000 0.00001 2.02840 A1 1.87949 0.00000 -0.00001 -0.00004 -0.00004 1.87945 A2 1.89841 -0.00001 -0.00003 -0.00001 -0.00004 1.89837 A3 1.91320 0.00000 0.00001 -0.00003 -0.00002 1.91318 A4 1.90233 0.00000 0.00003 0.00000 0.00003 1.90235 A5 1.92533 0.00000 0.00000 0.00003 0.00003 1.92536 A6 1.94374 0.00001 0.00000 0.00005 0.00005 1.94378 A7 1.90240 0.00000 -0.00004 -0.00003 -0.00006 1.90234 A8 1.89830 0.00001 0.00000 0.00008 0.00007 1.89837 A9 1.94383 -0.00001 0.00005 -0.00008 -0.00003 1.94380 A10 1.87943 0.00000 0.00000 0.00002 0.00002 1.87945 A11 1.92538 0.00000 -0.00003 -0.00002 -0.00004 1.92534 A12 1.91315 0.00000 0.00001 0.00003 0.00004 1.91320 A13 2.01648 0.00000 0.00001 0.00000 0.00002 2.01649 A14 2.17745 0.00000 0.00002 -0.00004 -0.00002 2.17743 A15 2.08912 0.00000 -0.00003 0.00004 0.00001 2.08913 A16 2.01647 0.00000 -0.00001 0.00005 0.00003 2.01650 A17 2.17744 0.00000 0.00003 -0.00004 -0.00001 2.17743 A18 2.08914 0.00000 -0.00002 -0.00001 -0.00002 2.08912 A19 2.12689 0.00000 -0.00001 0.00001 0.00000 2.12690 A20 2.12596 0.00000 0.00001 -0.00003 -0.00001 2.12594 A21 2.03033 0.00000 0.00000 0.00001 0.00001 2.03034 A22 2.12594 0.00000 0.00002 -0.00002 0.00000 2.12594 A23 2.12690 0.00000 -0.00002 0.00002 0.00000 2.12690 A24 2.03034 0.00000 0.00000 0.00000 0.00000 2.03035 D1 -3.10539 0.00000 0.00002 -0.00012 -0.00010 -3.10549 D2 1.13320 0.00000 0.00004 -0.00017 -0.00013 1.13307 D3 -0.97708 0.00000 -0.00001 -0.00021 -0.00022 -0.97730 D4 -1.06070 0.00000 0.00001 -0.00017 -0.00016 -1.06086 D5 -3.10529 0.00000 0.00003 -0.00022 -0.00019 -3.10548 D6 1.06761 -0.00001 -0.00001 -0.00026 -0.00027 1.06733 D7 1.06743 0.00000 0.00003 -0.00010 -0.00008 1.06736 D8 -0.97716 0.00000 0.00005 -0.00015 -0.00011 -0.97726 D9 -3.08744 0.00000 0.00000 -0.00019 -0.00019 -3.08763 D10 -0.98696 0.00000 -0.00038 0.00002 -0.00036 -0.98732 D11 2.17234 0.00000 -0.00028 0.00018 -0.00010 2.17224 D12 -3.05372 0.00000 -0.00038 0.00007 -0.00031 -3.05403 D13 0.10559 0.00000 -0.00028 0.00023 -0.00005 0.10553 D14 1.11472 -0.00001 -0.00042 0.00002 -0.00040 1.11432 D15 -2.00917 0.00000 -0.00032 0.00018 -0.00014 -2.00931 D16 1.11386 0.00001 0.00008 0.00034 0.00042 1.11428 D17 -2.00974 0.00001 0.00003 0.00031 0.00033 -2.00941 D18 -3.05438 0.00000 0.00005 0.00024 0.00029 -3.05409 D19 0.10520 0.00000 0.00000 0.00021 0.00021 0.10541 D20 -0.98770 0.00000 0.00004 0.00027 0.00031 -0.98739 D21 2.17188 0.00000 -0.00001 0.00024 0.00023 2.17211 D22 -0.01805 0.00000 0.00007 0.00011 0.00018 -0.01787 D23 3.12642 0.00001 0.00013 0.00006 0.00019 3.12661 D24 -3.14096 0.00000 0.00002 0.00007 0.00009 -3.14087 D25 0.00351 0.00001 0.00008 0.00002 0.00010 0.00361 D26 3.12665 0.00000 0.00000 -0.00007 -0.00007 3.12658 D27 -0.01770 -0.00001 -0.00005 -0.00027 -0.00032 -0.01802 D28 0.00345 0.00000 0.00010 0.00009 0.00020 0.00365 D29 -3.14090 0.00000 0.00005 -0.00011 -0.00005 -3.14095 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000839 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-1.113587D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5525 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5088 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.077 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.687 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7711 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.6183 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9952 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.3133 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.3679 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.9995 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7646 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3733 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.6833 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.3161 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.6156 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5358 -DE/DX = 0.0 ! ! A14 A(4,7,14) 124.7587 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6976 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.535 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.7582 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6991 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.862 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8083 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3296 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8076 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8622 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3301 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.9259 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 64.9276 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -55.9828 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -60.7736 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -177.9201 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 61.1695 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 61.1595 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -55.9871 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -176.8975 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -56.5487 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 124.466 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -174.9651 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 6.0496 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 63.8686 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -115.1168 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 63.8197 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -115.1499 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -175.003 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 6.0275 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -56.5911 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 124.4394 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -1.0342 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 179.1307 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -179.9638 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 0.2011 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 179.1438 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -1.0141 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.1978 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -179.9601 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.183754 5.870547 -0.105996 2 1 0 -6.107617 5.718315 -0.113640 3 1 0 -7.594033 5.280055 0.704687 4 6 0 -7.474079 7.371427 0.164847 5 1 0 -8.546419 7.520816 0.209753 6 1 0 -7.093770 7.956958 -0.668110 7 6 0 -6.826558 7.834158 1.446701 8 1 0 -5.750102 7.801793 1.461111 9 6 0 -7.767523 5.426934 -1.424694 10 1 0 -7.354335 5.901896 -2.298591 11 6 0 -8.730536 4.539891 -1.558490 12 1 0 -9.120833 4.268074 -2.520740 13 1 0 -9.167599 4.046053 -0.710053 14 6 0 -7.481014 8.240504 2.513820 15 1 0 -8.554408 8.285615 2.536879 16 1 0 -6.972292 8.547443 3.407762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086878 0.000000 3 H 1.083613 1.752474 0.000000 4 C 1.552509 2.162764 2.163251 0.000000 5 H 2.163316 3.049810 2.484554 1.083627 0.000000 6 H 2.162679 2.508278 3.049696 1.086876 1.752441 7 C 2.528680 2.725497 2.768221 1.508825 2.141529 8 H 2.870696 2.636008 3.214253 2.199457 3.076400 9 C 1.508822 2.135194 2.141480 2.528598 2.768111 10 H 2.199444 2.522304 3.076332 2.870956 3.214616 11 C 2.504580 3.218070 2.638457 3.544880 3.470807 12 H 3.485855 4.120291 3.709259 4.422101 4.285542 13 H 2.762120 3.537748 2.449563 3.832959 3.647723 14 C 3.545206 3.892454 3.471310 2.504599 2.638515 15 H 3.833540 4.427535 3.648649 2.762134 2.449590 16 H 4.422328 4.599120 4.285908 3.485871 3.709326 6 7 8 9 10 6 H 0.000000 7 C 2.135160 0.000000 8 H 2.522520 1.077039 0.000000 9 C 2.725323 3.863296 4.247095 0.000000 10 H 2.636217 4.247281 4.507609 1.077037 0.000000 11 C 3.892059 4.848557 5.351728 1.316108 2.072857 12 H 4.598813 5.806999 6.301122 2.091822 2.416452 13 H 4.426929 4.947909 5.522574 2.092309 3.042291 14 C 3.217924 1.316120 2.072853 4.848727 5.352049 15 H 3.537433 2.092311 3.042284 4.948263 5.523047 16 H 4.120214 2.091835 2.416442 5.807117 6.301376 11 12 13 14 15 11 C 0.000000 12 H 1.073378 0.000000 13 H 1.074591 1.824847 0.000000 14 C 5.642655 6.619365 5.552598 0.000000 15 H 5.552793 6.483901 5.375170 1.074589 0.000000 16 H 6.619332 7.620785 6.483694 1.073379 1.824852 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558222 -0.309059 0.539405 2 1 0 -0.425796 -1.177707 1.179106 3 1 0 -0.451726 0.574444 1.157707 4 6 0 0.558117 -0.308338 -0.539516 5 1 0 0.451542 0.575859 -1.156836 6 1 0 0.425673 -1.176236 -1.180227 7 6 0 1.929603 -0.346753 0.088261 8 1 0 2.156686 -1.234860 0.653694 9 6 0 -1.929645 -0.346719 -0.088548 10 1 0 -2.156927 -1.234463 -0.654464 11 6 0 -2.821249 0.617489 -0.002018 12 1 0 -3.780028 0.547151 -0.479443 13 1 0 -2.629998 1.517651 0.552849 14 6 0 2.821404 0.617346 0.002385 15 1 0 2.630391 1.517835 -0.552030 16 1 0 3.780141 0.546532 0.479827 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4148845 1.4220255 1.3775084 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17240 -11.16819 -11.16798 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09900 -1.05385 -0.97651 -0.86592 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63385 -0.60300 Alpha occ. eigenvalues -- -0.59555 -0.54875 -0.51607 -0.50737 -0.48284 Alpha occ. eigenvalues -- -0.46334 -0.37325 -0.35180 Alpha virt. eigenvalues -- 0.18367 0.19669 0.27886 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30703 0.33670 0.35885 0.36287 0.36852 Alpha virt. eigenvalues -- 0.38329 0.39351 0.43971 0.51376 0.52703 Alpha virt. eigenvalues -- 0.60496 0.60505 0.86230 0.89315 0.93989 Alpha virt. eigenvalues -- 0.94996 0.97508 0.99923 1.01454 1.02000 Alpha virt. eigenvalues -- 1.08621 1.10570 1.12084 1.12152 1.12706 Alpha virt. eigenvalues -- 1.16558 1.19382 1.28794 1.31662 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39102 1.41123 1.41351 Alpha virt. eigenvalues -- 1.45481 1.47151 1.62023 1.64190 1.73401 Alpha virt. eigenvalues -- 1.73434 1.79839 1.99835 2.14842 2.23388 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464841 0.385504 0.389213 0.233707 -0.042651 -0.050096 2 H 0.385504 0.512150 -0.022511 -0.050080 0.003073 -0.000964 3 H 0.389213 -0.022511 0.488035 -0.042664 -0.001120 0.003074 4 C 0.233707 -0.050080 -0.042664 5.464851 0.389217 0.385489 5 H -0.042651 0.003073 -0.001120 0.389217 0.488021 -0.022515 6 H -0.050096 -0.000964 0.003074 0.385489 -0.022515 0.512191 7 C -0.081834 0.000341 0.000415 0.272558 -0.047371 -0.048114 8 H -0.000071 0.001577 0.000191 -0.040297 0.002134 -0.000487 9 C 0.272568 -0.048103 -0.047379 -0.081860 0.000414 0.000340 10 H -0.040298 -0.000489 0.002134 -0.000069 0.000191 0.001576 11 C -0.079768 0.000966 0.001736 0.000819 0.000843 0.000193 12 H 0.002631 -0.000062 0.000057 -0.000068 -0.000009 0.000000 13 H -0.001869 0.000057 0.002199 0.000055 0.000055 0.000004 14 C 0.000819 0.000192 0.000842 -0.079761 0.001736 0.000965 15 H 0.000054 0.000004 0.000054 -0.001869 0.002199 0.000058 16 H -0.000068 0.000000 -0.000009 0.002631 0.000057 -0.000062 7 8 9 10 11 12 1 C -0.081834 -0.000071 0.272568 -0.040298 -0.079768 0.002631 2 H 0.000341 0.001577 -0.048103 -0.000489 0.000966 -0.000062 3 H 0.000415 0.000191 -0.047379 0.002134 0.001736 0.000057 4 C 0.272558 -0.040297 -0.081860 -0.000069 0.000819 -0.000068 5 H -0.047371 0.002134 0.000414 0.000191 0.000843 -0.000009 6 H -0.048114 -0.000487 0.000340 0.001576 0.000193 0.000000 7 C 5.269477 0.397886 0.004569 -0.000063 -0.000035 0.000001 8 H 0.397886 0.460078 -0.000063 0.000002 0.000000 0.000000 9 C 0.004569 -0.000063 5.269499 0.397886 0.545290 -0.051326 10 H -0.000063 0.000002 0.397886 0.460071 -0.040748 -0.002133 11 C -0.000035 0.000000 0.545290 -0.040748 5.194359 0.396082 12 H 0.000001 0.000000 -0.051326 -0.002133 0.396082 0.466460 13 H -0.000002 0.000000 -0.054732 0.002314 0.399769 -0.021614 14 C 0.545295 -0.040749 -0.000035 0.000000 0.000000 0.000000 15 H -0.054732 0.002314 -0.000002 0.000000 0.000000 0.000000 16 H -0.051325 -0.002133 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.001869 0.000819 0.000054 -0.000068 2 H 0.000057 0.000192 0.000004 0.000000 3 H 0.002199 0.000842 0.000054 -0.000009 4 C 0.000055 -0.079761 -0.001869 0.002631 5 H 0.000055 0.001736 0.002199 0.000057 6 H 0.000004 0.000965 0.000058 -0.000062 7 C -0.000002 0.545295 -0.054732 -0.051325 8 H 0.000000 -0.040749 0.002314 -0.002133 9 C -0.054732 -0.000035 -0.000002 0.000001 10 H 0.002314 0.000000 0.000000 0.000000 11 C 0.399769 0.000000 0.000000 0.000000 12 H -0.021614 0.000000 0.000000 0.000000 13 H 0.468201 0.000000 0.000000 0.000000 14 C 0.000000 5.194359 0.399768 0.396082 15 H 0.000000 0.399768 0.468204 -0.021614 16 H 0.000000 0.396082 -0.021614 0.466462 Mulliken charges: 1 1 C -0.452681 2 H 0.218344 3 H 0.225734 4 C -0.452658 5 H 0.225728 6 H 0.218350 7 C -0.207063 8 H 0.219619 9 C -0.207066 10 H 0.219626 11 C -0.419506 12 H 0.209981 13 H 0.205564 14 C -0.419512 15 H 0.205562 16 H 0.209979 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008603 4 C -0.008580 7 C 0.012556 9 C 0.012559 11 C -0.003961 14 C -0.003971 Electronic spatial extent (au): = 894.9523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.2021 Z= 0.0000 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1941 YY= -37.1301 ZZ= -40.7051 XY= -0.0004 XZ= 1.8701 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1843 YY= 1.8797 ZZ= -1.6953 XY= -0.0004 XZ= 1.8701 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0818 ZZZ= -0.0004 XYY= 0.0017 XXY= 4.8070 XXZ= 0.0009 XZZ= -0.0028 YZZ= -0.7233 YYZ= 0.0006 XYZ= -5.0209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3180 YYYY= -120.6399 ZZZZ= -94.9186 XXXY= -0.0119 XXXZ= 41.5857 YYYX= 0.0022 YYYZ= -0.0021 ZZZX= 1.2353 ZZZY= 0.0050 XXYY= -185.2461 XXZZ= -198.7095 YYZZ= -33.6464 XXYZ= 0.0029 YYXZ= -1.9391 ZZXY= -0.0008 N-N= 2.132956154878D+02 E-N=-9.647718399662D+02 KE= 2.312828226008D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RHF|3-21G|C6H10|JD2613|09-Nov-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-7.183754399,5.8705472911,-0.1059956447|H,-6.107617 1931,5.7183152407,-0.1136403656|H,-7.5940331612,5.280054664,0.70468699 67|C,-7.4740785402,7.3714269311,0.1648472576|H,-8.5464185666,7.5208158 732,0.2097531793|H,-7.0937704926,7.9569579806,-0.6681103531|C,-6.82655 76526,7.8341580051,1.4467010589|H,-5.7501015554,7.8017926041,1.4611114 874|C,-7.7675225199,5.4269337644,-1.424694367|H,-7.354335336,5.9018960 78,-2.2985908387|C,-8.7305356948,4.5398906864,-1.5584904228|H,-9.12083 25623,4.2680737439,-2.52073965|H,-9.1675990012,4.0460528594,-0.7100530 218|C,-7.4810135642,8.2405037493,2.5138196638|H,-8.5544080479,8.285614 6143,2.5368785146|H,-6.9722917629,8.5474432843,3.4077619254||Version=E M64W-G09RevD.01|State=1-A|HF=-231.6926024|RMSD=7.067e-009|RMSF=1.031e- 005|Dipole=0.0667046,0.0197744,-0.0385255|Quadrupole=0.9707122,-1.9110 318,0.9403196,0.9538638,-0.2486091,-0.0505849|PG=C01 [X(C6H10)]||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 14:56:49 2015.