Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5040. 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 01-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche2.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; ------- gauche2 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.94591 0.14423 1.97207 H -3.88286 -0.14983 1.54717 H -2.55827 -0.37478 2.8237 C -2.25018 1.17401 1.43162 H -1.31323 1.46806 1.85653 C -2.8081 1.92099 0.20592 H -2.45815 1.44973 -0.6887 H -3.87753 1.89423 0.22827 C -2.33051 3.38476 0.23564 H -2.70868 3.9008 -0.62202 H -1.26089 3.41123 0.22491 C -2.84809 4.06772 1.51521 H -3.77112 3.75158 1.95447 C -2.13448 5.06913 2.08487 H -1.21144 5.38527 1.64561 H -2.4941 5.54366 2.97392 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) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 179.34 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 59.34 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.66 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 59.34 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.66 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 179.34 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.66 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 179.34 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 59.34 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 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 -2.945910 0.144226 1.972075 2 1 0 -3.882865 -0.149828 1.547166 3 1 0 -2.558266 -0.374783 2.823698 4 6 0 -2.250185 1.174005 1.431623 5 1 0 -1.313229 1.468059 1.856532 6 6 0 -2.808103 1.920992 0.205924 7 1 0 -2.458149 1.449732 -0.688697 8 1 0 -3.877535 1.894226 0.228275 9 6 0 -2.330511 3.384762 0.235642 10 1 0 -2.708683 3.900803 -0.622022 11 1 0 -1.260892 3.411230 0.224906 12 6 0 -2.848085 4.067722 1.515205 13 1 0 -3.771124 3.751583 1.954472 14 6 0 -2.134483 5.069131 2.084871 15 1 0 -1.211443 5.385269 1.645605 16 1 0 -2.494097 5.543656 2.973918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096368 3.959267 2.148263 2.790944 8 H 2.640315 2.432624 3.691218 2.148263 3.067328 9 C 3.727598 4.077159 4.569910 2.514809 2.708485 10 H 4.571377 4.742541 5.493291 3.444286 3.742828 11 H 4.070037 4.615653 4.771875 2.727644 2.537884 12 C 3.951218 4.342755 4.640259 2.956022 3.038179 13 H 3.700582 3.924206 4.387878 3.038179 3.356384 14 C 4.992577 5.530235 5.510141 3.951218 3.700582 15 H 5.530234 6.146827 6.031586 4.342754 3.924204 16 H 5.510142 6.031588 5.920693 4.640260 4.387879 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.464744 2.472968 1.070000 0.000000 11 H 2.148263 2.472968 3.024588 1.070000 1.747303 12 C 2.514809 3.444286 2.727644 1.540000 2.148263 13 H 2.708485 3.742828 2.537884 2.272510 2.790944 14 C 3.727598 4.571377 4.070037 2.509019 3.003658 15 H 4.077159 4.742541 4.615653 2.691159 3.096368 16 H 4.569911 5.493291 4.771875 3.490808 3.959267 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691219 2.105120 2.425200 1.070000 1.853294 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 2.493474 -0.798056 -0.118500 2 1 0 2.903699 -0.365772 -1.007176 3 1 0 2.944059 -1.668789 0.310100 4 6 0 1.403221 -0.242745 0.464205 5 1 0 0.992997 -0.675029 1.352881 6 6 0 0.754715 1.010458 -0.152660 7 1 0 1.203305 1.887000 0.266077 8 1 0 0.904299 1.004648 -1.212137 9 6 0 -0.754715 1.010458 0.152660 10 1 0 -1.203305 1.887000 -0.266077 11 1 0 -0.904299 1.004648 1.212137 12 6 0 -1.403221 -0.242745 -0.464205 13 1 0 -0.992997 -0.675029 -1.352881 14 6 0 -2.493474 -0.798056 0.118500 15 1 0 -2.903698 -0.365773 1.007177 16 1 0 -2.944061 -1.668787 -0.310102 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9918653 1.8980316 1.6386309 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 216.4941411964 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= 8.95D-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=4722753. 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) = -231.681053182 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17626 -11.17601 -11.16601 -11.16589 -11.15815 Alpha occ. eigenvalues -- -11.15815 -1.09521 -1.03718 -0.97209 -0.85522 Alpha occ. eigenvalues -- -0.76588 -0.75850 -0.64041 -0.62590 -0.60645 Alpha occ. eigenvalues -- -0.60607 -0.54255 -0.53784 -0.49048 -0.48143 Alpha occ. eigenvalues -- -0.46743 -0.35498 -0.34782 Alpha virt. eigenvalues -- 0.16148 0.20577 0.29131 0.29190 0.29972 Alpha virt. eigenvalues -- 0.31466 0.32965 0.35067 0.37241 0.38057 Alpha virt. eigenvalues -- 0.38434 0.39554 0.45301 0.49196 0.50085 Alpha virt. eigenvalues -- 0.55683 0.58663 0.87278 0.89979 0.94004 Alpha virt. eigenvalues -- 0.97173 0.97794 1.00340 1.02301 1.02878 Alpha virt. eigenvalues -- 1.06446 1.09541 1.09981 1.10413 1.17544 Alpha virt. eigenvalues -- 1.18990 1.24712 1.27947 1.32000 1.35551 Alpha virt. eigenvalues -- 1.36308 1.37886 1.38921 1.41097 1.43698 Alpha virt. eigenvalues -- 1.44564 1.47902 1.60672 1.62234 1.67795 Alpha virt. eigenvalues -- 1.75001 1.75936 2.03255 2.09750 2.20060 Alpha virt. eigenvalues -- 2.54867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215586 0.400175 0.394071 0.539308 -0.038019 -0.084864 2 H 0.400175 0.465347 -0.019005 -0.054475 0.001952 -0.001500 3 H 0.394071 -0.019005 0.464386 -0.050815 -0.001278 0.002624 4 C 0.539308 -0.054475 -0.050815 5.292878 0.397622 0.270974 5 H -0.038019 0.001952 -0.001278 0.397622 0.439028 -0.032806 6 C -0.084864 -0.001500 0.002624 0.270974 -0.032806 5.448693 7 H -0.001133 0.000269 -0.000059 -0.045932 0.001070 0.387860 8 H -0.000010 0.001651 0.000058 -0.047440 0.001710 0.392364 9 C 0.002643 0.000017 -0.000076 -0.089752 -0.002713 0.248864 10 H -0.000063 0.000001 0.000000 0.004051 0.000055 -0.043015 11 H 0.000020 0.000002 0.000001 -0.001675 0.001771 -0.042685 12 C -0.000071 -0.000001 -0.000002 -0.001249 0.001387 -0.089752 13 H 0.000227 0.000010 0.000003 0.001387 0.000139 -0.002713 14 C -0.000010 0.000000 0.000000 -0.000071 0.000227 0.002643 15 H 0.000000 0.000000 0.000000 -0.000001 0.000010 0.000017 16 H 0.000000 0.000000 0.000000 -0.000002 0.000003 -0.000076 7 8 9 10 11 12 1 C -0.001133 -0.000010 0.002643 -0.000063 0.000020 -0.000071 2 H 0.000269 0.001651 0.000017 0.000001 0.000002 -0.000001 3 H -0.000059 0.000058 -0.000076 0.000000 0.000001 -0.000002 4 C -0.045932 -0.047440 -0.089752 0.004051 -0.001675 -0.001249 5 H 0.001070 0.001710 -0.002713 0.000055 0.001771 0.001387 6 C 0.387860 0.392364 0.248864 -0.043015 -0.042685 -0.089752 7 H 0.490684 -0.021948 -0.043015 -0.001440 -0.001510 0.004051 8 H -0.021948 0.491847 -0.042685 -0.001510 0.003144 -0.001675 9 C -0.043015 -0.042685 5.448693 0.387860 0.392364 0.270974 10 H -0.001440 -0.001510 0.387860 0.490684 -0.021948 -0.045932 11 H -0.001510 0.003144 0.392364 -0.021948 0.491847 -0.047440 12 C 0.004051 -0.001675 0.270974 -0.045932 -0.047440 5.292878 13 H 0.000055 0.001771 -0.032806 0.001070 0.001710 0.397622 14 C -0.000063 0.000020 -0.084864 -0.001133 -0.000010 0.539308 15 H 0.000001 0.000002 -0.001500 0.000269 0.001651 -0.054475 16 H 0.000000 0.000001 0.002624 -0.000059 0.000058 -0.050815 13 14 15 16 1 C 0.000227 -0.000010 0.000000 0.000000 2 H 0.000010 0.000000 0.000000 0.000000 3 H 0.000003 0.000000 0.000000 0.000000 4 C 0.001387 -0.000071 -0.000001 -0.000002 5 H 0.000139 0.000227 0.000010 0.000003 6 C -0.002713 0.002643 0.000017 -0.000076 7 H 0.000055 -0.000063 0.000001 0.000000 8 H 0.001771 0.000020 0.000002 0.000001 9 C -0.032806 -0.084864 -0.001500 0.002624 10 H 0.001070 -0.001133 0.000269 -0.000059 11 H 0.001710 -0.000010 0.001651 0.000058 12 C 0.397622 0.539308 -0.054475 -0.050815 13 H 0.439028 -0.038019 0.001952 -0.001278 14 C -0.038019 5.215586 0.400175 0.394071 15 H 0.001952 0.400175 0.465347 -0.019005 16 H -0.001278 0.394071 -0.019005 0.464386 Mulliken charges: 1 1 C -0.427860 2 H 0.205555 3 H 0.210091 4 C -0.214808 5 H 0.229841 6 C -0.456629 7 H 0.231110 8 H 0.222699 9 C -0.456629 10 H 0.231110 11 H 0.222699 12 C -0.214808 13 H 0.229841 14 C -0.427860 15 H 0.205555 16 H 0.210091 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012213 4 C 0.015034 6 C -0.002820 9 C -0.002820 12 C 0.015034 14 C -0.012213 Electronic spatial extent (au): = 780.6795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3807 Z= 0.0000 Tot= 0.3807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5958 YY= -38.5861 ZZ= -37.7852 XY= 0.0000 XZ= -1.9688 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6067 YY= 0.4029 ZZ= 1.2038 XY= 0.0000 XZ= -1.9688 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7997 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.5559 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.2872 YYZ= 0.0000 XYZ= -3.2885 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -793.5645 YYYY= -211.7970 ZZZZ= -87.5773 XXXY= 0.0000 XXXZ= -27.9004 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -6.2957 ZZZY= 0.0000 XXYY= -152.5331 XXZZ= -144.1339 YYZZ= -51.1369 XXYZ= 0.0000 YYXZ= 7.2857 ZZXY= 0.0000 N-N= 2.164941411964D+02 E-N=-9.711016235472D+02 KE= 2.311231002289D+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 0.033112297 0.040231274 -0.015660784 2 1 -0.002739361 -0.003623052 0.002899727 3 1 -0.003248336 -0.004571940 0.001292290 4 6 -0.043883946 -0.039927184 0.005201829 5 1 0.002763971 0.003353214 -0.002402237 6 6 0.024044274 0.004333890 0.019538324 7 1 0.002104865 -0.005684532 -0.009803721 8 1 -0.009157020 -0.002599085 -0.001330607 9 6 -0.023406643 -0.005345825 0.020055162 10 1 -0.002414571 0.006176031 -0.009427813 11 1 0.009111610 0.002671174 -0.001490115 12 6 0.044061441 0.039645508 0.005819172 13 1 -0.002842649 -0.003228376 -0.002480203 14 6 -0.033632162 -0.039406228 -0.016621226 15 1 0.002834175 0.003472555 0.002991262 16 1 0.003292054 0.004502575 0.001418941 ------------------------------------------------------------------- Cartesian Forces: Max 0.044061441 RMS 0.018025431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042842301 RMS 0.009034441 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=-1.46788600D-02 EMin= 2.36824008D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04571348 RMS(Int)= 0.00146320 Iteration 2 RMS(Cart)= 0.00174222 RMS(Int)= 0.00012666 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00012665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00224 0.00000 0.00580 0.00580 2.02780 R2 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 R3 2.56096 -0.04284 0.00000 -0.07734 -0.07734 2.48362 R4 2.02201 0.00239 0.00000 0.00617 0.00617 2.02818 R5 2.91018 -0.00977 0.00000 -0.03258 -0.03258 2.87760 R6 2.02201 0.01139 0.00000 0.02943 0.02943 2.05144 R7 2.02201 0.00919 0.00000 0.02375 0.02375 2.04575 R8 2.91018 0.00714 0.00000 0.02382 0.02382 2.93400 R9 2.02201 0.01139 0.00000 0.02943 0.02943 2.05144 R10 2.02201 0.00919 0.00000 0.02375 0.02375 2.04575 R11 2.91018 -0.00977 0.00000 -0.03258 -0.03258 2.87760 R12 2.02201 0.00239 0.00000 0.00617 0.00617 2.02818 R13 2.56096 -0.04284 0.00000 -0.07734 -0.07734 2.48362 R14 2.02201 0.00224 0.00000 0.00580 0.00580 2.02780 R15 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 A1 2.09440 -0.00686 0.00000 -0.03928 -0.03928 2.05511 A2 2.09440 0.00293 0.00000 0.01678 0.01678 2.11117 A3 2.09440 0.00393 0.00000 0.02250 0.02250 2.11690 A4 2.09440 -0.00325 0.00000 -0.00747 -0.00748 2.08692 A5 2.09440 0.01521 0.00000 0.06481 0.06481 2.15920 A6 2.09440 -0.01196 0.00000 -0.05734 -0.05735 2.03705 A7 1.91063 -0.00277 0.00000 -0.00830 -0.00875 1.90188 A8 1.91063 -0.00330 0.00000 -0.01509 -0.01537 1.89526 A9 1.91063 0.00922 0.00000 0.04592 0.04569 1.95633 A10 1.91063 -0.00015 0.00000 -0.02262 -0.02281 1.88782 A11 1.91063 -0.00151 0.00000 0.00126 0.00111 1.91174 A12 1.91063 -0.00149 0.00000 -0.00117 -0.00112 1.90951 A13 1.91063 -0.00151 0.00000 0.00126 0.00111 1.91174 A14 1.91063 -0.00149 0.00000 -0.00117 -0.00112 1.90951 A15 1.91063 0.00922 0.00000 0.04592 0.04569 1.95633 A16 1.91063 -0.00015 0.00000 -0.02262 -0.02281 1.88782 A17 1.91063 -0.00277 0.00000 -0.00830 -0.00875 1.90188 A18 1.91063 -0.00330 0.00000 -0.01509 -0.01537 1.89526 A19 2.09440 -0.01196 0.00000 -0.05734 -0.05735 2.03705 A20 2.09440 0.01521 0.00000 0.06481 0.06481 2.15920 A21 2.09440 -0.00325 0.00000 -0.00747 -0.00748 2.08692 A22 2.09440 0.00293 0.00000 0.01678 0.01678 2.11117 A23 2.09440 0.00393 0.00000 0.02250 0.02250 2.11690 A24 2.09440 -0.00686 0.00000 -0.03928 -0.03928 2.05511 D1 -3.14159 -0.00058 0.00000 -0.01294 -0.01290 3.12870 D2 0.00000 -0.00072 0.00000 -0.01841 -0.01846 -0.01846 D3 0.00000 -0.00045 0.00000 -0.00981 -0.00977 -0.00976 D4 -3.14159 -0.00059 0.00000 -0.01528 -0.01533 3.12627 D5 -1.57080 0.00144 0.00000 -0.01221 -0.01234 -1.58314 D6 0.52360 -0.00246 0.00000 -0.05423 -0.05410 0.46950 D7 2.61799 -0.00066 0.00000 -0.03678 -0.03687 2.58112 D8 1.57080 0.00129 0.00000 -0.01768 -0.01775 1.55304 D9 -2.61799 -0.00260 0.00000 -0.05971 -0.05951 -2.67751 D10 -0.52360 -0.00081 0.00000 -0.04226 -0.04229 -0.56588 D11 3.13007 -0.00087 0.00000 -0.01008 -0.01016 3.11991 D12 1.03568 0.00115 0.00000 0.01757 0.01767 1.05335 D13 -1.05872 0.00046 0.00000 0.00864 0.00869 -1.05002 D14 1.03568 -0.00220 0.00000 -0.02881 -0.02902 1.00666 D15 -1.05872 -0.00018 0.00000 -0.00116 -0.00118 -1.05990 D16 3.13007 -0.00087 0.00000 -0.01008 -0.01016 3.11991 D17 -1.05872 -0.00018 0.00000 -0.00116 -0.00118 -1.05990 D18 3.13007 0.00184 0.00000 0.02649 0.02665 -3.12646 D19 1.03568 0.00115 0.00000 0.01757 0.01767 1.05335 D20 -0.52360 -0.00081 0.00000 -0.04226 -0.04228 -0.56588 D21 2.61799 -0.00066 0.00000 -0.03678 -0.03687 2.58112 D22 1.57080 0.00129 0.00000 -0.01768 -0.01775 1.55304 D23 -1.57080 0.00144 0.00000 -0.01221 -0.01234 -1.58314 D24 -2.61799 -0.00260 0.00000 -0.05971 -0.05951 -2.67751 D25 0.52360 -0.00246 0.00000 -0.05423 -0.05410 0.46950 D26 0.00000 -0.00072 0.00000 -0.01841 -0.01845 -0.01846 D27 3.14159 -0.00059 0.00000 -0.01528 -0.01532 3.12627 D28 3.14159 -0.00058 0.00000 -0.01294 -0.01289 3.12870 D29 0.00000 -0.00045 0.00000 -0.00981 -0.00976 -0.00976 Item Value Threshold Converged? Maximum Force 0.042842 0.000450 NO RMS Force 0.009034 0.000300 NO Maximum Displacement 0.130604 0.001800 NO RMS Displacement 0.045853 0.001200 NO Predicted change in Energy=-7.836695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933800 0.129821 1.974974 2 1 0 -3.900597 -0.166813 1.616109 3 1 0 -2.522555 -0.409321 2.806339 4 6 0 -2.280036 1.122800 1.414700 5 1 0 -1.319634 1.408522 1.799264 6 6 0 -2.802189 1.912153 0.221772 7 1 0 -2.454996 1.440905 -0.692478 8 1 0 -3.884099 1.875493 0.230529 9 6 0 -2.335904 3.392775 0.252103 10 1 0 -2.711949 3.909810 -0.625243 11 1 0 -1.254243 3.429830 0.227902 12 6 0 -2.818752 4.119749 1.499967 13 1 0 -3.766517 3.813972 1.900142 14 6 0 -2.146482 5.083358 2.088890 15 1 0 -1.191489 5.398727 1.714718 16 1 0 -2.530319 5.579004 2.959504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073067 0.000000 3 H 1.072830 1.836969 0.000000 4 C 1.314276 2.080838 2.083955 0.000000 5 H 2.066756 3.029290 2.401202 1.073265 0.000000 6 C 2.503546 2.733638 3.485315 1.522760 2.222632 7 H 3.010564 3.162925 3.958487 2.138224 2.738407 8 H 2.644527 2.468019 3.702562 2.131156 3.042281 9 C 3.737998 4.120612 4.584200 2.550988 2.713627 10 H 4.593328 4.801604 5.519648 3.480710 3.751429 11 H 4.094292 4.676125 4.795417 2.789825 2.561081 12 C 4.019750 4.422499 4.723009 3.046176 3.112505 13 H 3.777828 3.993157 4.494979 3.112505 3.432725 14 C 5.017009 5.555605 5.552088 4.019750 3.777828 15 H 5.555605 6.190656 6.057787 4.422499 3.993157 16 H 5.552088 6.057788 5.990288 4.723009 4.494979 6 7 8 9 10 6 C 0.000000 7 H 1.085574 0.000000 8 H 1.082566 1.755888 0.000000 9 C 1.552605 2.171684 2.167837 0.000000 10 H 2.171684 2.483151 2.498945 1.085574 0.000000 11 H 2.167837 2.498945 3.054850 1.082566 1.755888 12 C 2.550988 3.480710 2.789825 1.522760 2.138224 13 H 2.713627 3.751429 2.561081 2.222632 2.738407 14 C 3.737998 4.593328 4.094292 2.503546 3.010563 15 H 4.120612 4.801604 4.676125 2.733637 3.162924 16 H 4.584200 5.519648 4.795417 3.485315 3.958486 11 12 13 14 15 11 H 0.000000 12 C 2.131156 0.000000 13 H 3.042281 1.073265 0.000000 14 C 2.644527 1.314276 2.066756 0.000000 15 H 2.468019 2.080838 3.029290 1.073067 0.000000 16 H 3.702563 2.083955 2.401202 1.072830 1.836969 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 2.505845 -0.800749 -0.115482 2 1 0 2.916630 -0.434063 -1.036498 3 1 0 2.976094 -1.652126 0.337272 4 6 0 1.459769 -0.225888 0.434592 5 1 0 1.059932 -0.618437 1.349980 6 6 0 0.761811 0.995065 -0.149297 7 1 0 1.212930 1.891271 0.265162 8 1 0 0.918447 1.002790 -1.220444 9 6 0 -0.761811 0.995065 0.149297 10 1 0 -1.212930 1.891271 -0.265162 11 1 0 -0.918447 1.002790 1.220444 12 6 0 -1.459769 -0.225888 -0.434592 13 1 0 -1.059932 -0.618437 -1.349980 14 6 0 -2.505845 -0.800749 0.115482 15 1 0 -2.916630 -0.434063 1.036498 16 1 0 -2.976094 -1.652126 -0.337272 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1347566 1.8559455 1.6094958 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 216.5889913206 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= 8.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002637 0.000000 Ang= 0.30 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=4722669. 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) = -231.689004129 A.U. after 11 cycles NFock= 11 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 0.000994726 0.001191979 0.000936496 2 1 -0.001329878 -0.002358439 0.001735917 3 1 -0.001708213 -0.001530415 0.000013066 4 6 -0.002371996 0.003077902 -0.004017363 5 1 0.002422652 0.001018459 -0.001197504 6 6 0.004890566 0.002440860 0.006268494 7 1 0.000030365 0.001434569 -0.001012923 8 1 -0.001551252 -0.000178151 -0.002618092 9 6 -0.004688334 -0.002761790 0.006289768 10 1 -0.000064118 -0.001380999 -0.001083377 11 1 0.001466342 0.000312889 -0.002654133 12 6 0.002238980 -0.002866806 -0.004243519 13 1 -0.002460773 -0.000957957 -0.001169383 14 6 -0.000965058 -0.001239069 0.000905935 15 1 0.001386981 0.002267817 0.001810387 16 1 0.001709009 0.001529151 0.000036231 ------------------------------------------------------------------- Cartesian Forces: Max 0.006289768 RMS 0.002415387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005276113 RMS 0.001752910 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= -7.95D-03 DEPred=-7.84D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 5.0454D-01 7.8008D-01 Trust test= 1.01D+00 RLast= 2.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01246 0.01246 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.04031 Eigenvalues --- 0.04042 0.05246 0.05304 0.09131 0.09261 Eigenvalues --- 0.12694 0.12695 0.14590 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20877 0.21989 Eigenvalues --- 0.22000 0.22556 0.27909 0.28519 0.29128 Eigenvalues --- 0.36680 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37509 Eigenvalues --- 0.53930 0.61562 RFO step: Lambda=-2.19958176D-03 EMin= 2.34618065D-03 Quartic linear search produced a step of 0.06492. Iteration 1 RMS(Cart)= 0.11358375 RMS(Int)= 0.00515531 Iteration 2 RMS(Cart)= 0.00717310 RMS(Int)= 0.00004487 Iteration 3 RMS(Cart)= 0.00002146 RMS(Int)= 0.00004113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02780 0.00127 0.00038 0.00367 0.00404 2.03185 R2 2.02735 0.00012 0.00035 0.00044 0.00079 2.02814 R3 2.48362 0.00420 -0.00502 0.00678 0.00176 2.48538 R4 2.02818 0.00201 0.00040 0.00576 0.00616 2.03433 R5 2.87760 -0.00339 -0.00211 -0.01292 -0.01503 2.86257 R6 2.05144 0.00024 0.00191 0.00116 0.00307 2.05451 R7 2.04575 0.00154 0.00154 0.00471 0.00625 2.05201 R8 2.93400 -0.00528 0.00155 -0.01898 -0.01743 2.91657 R9 2.05144 0.00024 0.00191 0.00116 0.00307 2.05451 R10 2.04575 0.00154 0.00154 0.00471 0.00625 2.05201 R11 2.87760 -0.00339 -0.00211 -0.01292 -0.01503 2.86257 R12 2.02818 0.00201 0.00040 0.00576 0.00616 2.03433 R13 2.48362 0.00420 -0.00502 0.00678 0.00176 2.48538 R14 2.02780 0.00127 0.00038 0.00367 0.00404 2.03185 R15 2.02735 0.00012 0.00035 0.00044 0.00079 2.02814 A1 2.05511 -0.00353 -0.00255 -0.02337 -0.02592 2.02919 A2 2.11117 0.00245 0.00109 0.01609 0.01718 2.12835 A3 2.11690 0.00108 0.00146 0.00729 0.00875 2.12564 A4 2.08692 0.00024 -0.00049 0.00402 0.00352 2.09044 A5 2.15920 0.00301 0.00421 0.01513 0.01932 2.17853 A6 2.03705 -0.00325 -0.00372 -0.01920 -0.02294 2.01411 A7 1.90188 0.00116 -0.00057 0.00700 0.00638 1.90826 A8 1.89526 0.00165 -0.00100 0.02108 0.02003 1.91529 A9 1.95633 -0.00132 0.00297 -0.00332 -0.00039 1.95594 A10 1.88782 -0.00074 -0.00148 -0.01111 -0.01272 1.87510 A11 1.91174 -0.00069 0.00007 -0.01394 -0.01389 1.89784 A12 1.90951 -0.00004 -0.00007 0.00023 0.00005 1.90957 A13 1.91174 -0.00069 0.00007 -0.01394 -0.01389 1.89784 A14 1.90951 -0.00004 -0.00007 0.00023 0.00005 1.90957 A15 1.95633 -0.00132 0.00297 -0.00332 -0.00039 1.95594 A16 1.88782 -0.00074 -0.00148 -0.01111 -0.01272 1.87510 A17 1.90188 0.00116 -0.00057 0.00700 0.00638 1.90826 A18 1.89526 0.00165 -0.00100 0.02108 0.02003 1.91529 A19 2.03705 -0.00325 -0.00372 -0.01920 -0.02294 2.01411 A20 2.15920 0.00301 0.00421 0.01513 0.01932 2.17853 A21 2.08692 0.00024 -0.00049 0.00402 0.00352 2.09044 A22 2.11117 0.00245 0.00109 0.01609 0.01718 2.12835 A23 2.11690 0.00108 0.00146 0.00729 0.00875 2.12564 A24 2.05511 -0.00353 -0.00255 -0.02337 -0.02592 2.02919 D1 3.12870 -0.00005 -0.00084 0.00103 0.00023 3.12893 D2 -0.01846 -0.00022 -0.00120 -0.00966 -0.01090 -0.02936 D3 -0.00976 -0.00013 -0.00063 -0.00167 -0.00226 -0.01203 D4 3.12627 -0.00029 -0.00099 -0.01236 -0.01340 3.11286 D5 -1.58314 -0.00115 -0.00080 -0.14584 -0.14670 -1.72984 D6 0.46950 -0.00046 -0.00351 -0.14333 -0.14688 0.32262 D7 2.58112 -0.00023 -0.00239 -0.13091 -0.13330 2.44782 D8 1.55304 -0.00130 -0.00115 -0.15618 -0.15734 1.39571 D9 -2.67751 -0.00061 -0.00386 -0.15367 -0.15751 -2.83502 D10 -0.56588 -0.00037 -0.00275 -0.14126 -0.14394 -0.70982 D11 3.11991 -0.00083 -0.00066 -0.01238 -0.01302 3.10689 D12 1.05335 0.00050 0.00115 0.00924 0.01038 1.06373 D13 -1.05002 -0.00069 0.00056 -0.01530 -0.01472 -1.06474 D14 1.00666 -0.00096 -0.00188 -0.00946 -0.01132 0.99533 D15 -1.05990 0.00037 -0.00008 0.01216 0.01207 -1.04783 D16 3.11991 -0.00083 -0.00066 -0.01238 -0.01302 3.10689 D17 -1.05990 0.00037 -0.00008 0.01216 0.01207 -1.04783 D18 -3.12646 0.00170 0.00173 0.03378 0.03547 -3.09099 D19 1.05335 0.00050 0.00115 0.00924 0.01038 1.06373 D20 -0.56588 -0.00037 -0.00275 -0.14126 -0.14394 -0.70982 D21 2.58112 -0.00023 -0.00239 -0.13091 -0.13330 2.44782 D22 1.55304 -0.00130 -0.00115 -0.15618 -0.15734 1.39571 D23 -1.58314 -0.00115 -0.00080 -0.14584 -0.14670 -1.72984 D24 -2.67751 -0.00061 -0.00386 -0.15367 -0.15751 -2.83502 D25 0.46950 -0.00046 -0.00351 -0.14333 -0.14687 0.32262 D26 -0.01846 -0.00022 -0.00120 -0.00966 -0.01090 -0.02936 D27 3.12627 -0.00029 -0.00099 -0.01236 -0.01340 3.11286 D28 3.12870 -0.00005 -0.00084 0.00103 0.00024 3.12893 D29 -0.00976 -0.00013 -0.00063 -0.00167 -0.00226 -0.01203 Item Value Threshold Converged? Maximum Force 0.005276 0.000450 NO RMS Force 0.001753 0.000300 NO Maximum Displacement 0.358038 0.001800 NO RMS Displacement 0.115260 0.001200 NO Predicted change in Energy=-1.482555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.917434 0.222795 2.043193 2 1 0 -3.937021 -0.022252 1.805574 3 1 0 -2.476441 -0.318573 2.858240 4 6 0 -2.246895 1.135126 1.374013 5 1 0 -1.230995 1.361049 1.649346 6 6 0 -2.788269 1.913330 0.192512 7 1 0 -2.430572 1.462473 -0.729867 8 1 0 -3.872677 1.857772 0.182635 9 6 0 -2.350759 3.393081 0.223284 10 1 0 -2.737580 3.890159 -0.662879 11 1 0 -1.267186 3.449964 0.181368 12 6 0 -2.853195 4.109490 1.459791 13 1 0 -3.859894 3.868966 1.755774 14 6 0 -2.160720 4.987009 2.152764 15 1 0 -1.149106 5.244709 1.895284 16 1 0 -2.574813 5.485687 3.008161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075206 0.000000 3 H 1.073245 1.824611 0.000000 4 C 1.315208 2.093393 2.090183 0.000000 5 H 2.072393 3.043108 2.415304 1.076523 0.000000 6 C 2.509903 2.769129 3.490664 1.514804 2.202835 7 H 3.076312 3.301857 4.006087 2.137101 2.666444 8 H 2.654678 2.484464 3.720862 2.141206 3.062100 9 C 3.699176 4.084651 4.553589 2.536401 2.723358 10 H 4.561221 4.779004 5.493624 3.461201 3.743338 11 H 4.074841 4.671440 4.778055 2.782212 2.553396 12 C 3.930761 4.285503 4.658900 3.036742 3.197091 13 H 3.776957 3.892300 4.545862 3.197091 3.634843 14 C 4.825179 5.326207 5.361584 3.930761 3.776957 15 H 5.326207 5.959983 5.799932 4.285503 3.892300 16 H 5.361584 5.799932 5.807029 4.658900 4.545862 6 7 8 9 10 6 C 0.000000 7 H 1.087199 0.000000 8 H 1.085874 1.751738 0.000000 9 C 1.543382 2.154557 2.162189 0.000000 10 H 2.154557 2.447938 2.476678 1.087199 0.000000 11 H 2.162189 2.476678 3.053467 1.085874 1.751738 12 C 2.536401 3.461201 2.782212 1.514804 2.137101 13 H 2.723358 3.743338 2.553396 2.202835 2.666444 14 C 3.699176 4.561221 4.074841 2.509903 3.076312 15 H 4.084651 4.779004 4.671440 2.769129 3.301856 16 H 4.553589 5.493624 4.778056 3.490664 4.006087 11 12 13 14 15 11 H 0.000000 12 C 2.141206 0.000000 13 H 3.062100 1.076523 0.000000 14 C 2.654678 1.315208 2.072393 0.000000 15 H 2.484464 2.093393 3.043108 1.075206 0.000000 16 H 3.720862 2.090183 2.415304 1.073245 1.824611 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 2.408732 -0.867570 -0.136379 2 1 0 2.760844 -0.619908 -1.121645 3 1 0 2.883364 -1.703173 0.341479 4 6 0 1.449668 -0.186183 0.451567 5 1 0 1.116050 -0.471971 1.434382 6 6 0 0.758307 1.023372 -0.143100 7 1 0 1.192652 1.928056 0.275105 8 1 0 0.923060 1.049281 -1.216090 9 6 0 -0.758307 1.023372 0.143099 10 1 0 -1.192652 1.928056 -0.275105 11 1 0 -0.923060 1.049281 1.216090 12 6 0 -1.449668 -0.186183 -0.451567 13 1 0 -1.116050 -0.471971 -1.434382 14 6 0 -2.408732 -0.867570 0.136379 15 1 0 -2.760844 -0.619908 1.121645 16 1 0 -2.883364 -1.703173 -0.341479 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5919602 1.9544003 1.6649285 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 217.3334606349 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= 8.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 -0.003220 0.000000 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=4722755. 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) = -231.690660857 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -0.000924227 -0.000180925 0.000928979 2 1 0.000330930 -0.000003891 -0.000059840 3 1 -0.000106469 0.000219610 0.000268946 4 6 0.000158728 0.001045750 -0.002361673 5 1 0.000230863 -0.000666008 -0.000486284 6 6 -0.000532771 -0.001249783 0.001830640 7 1 0.000291603 0.000113910 0.000336218 8 1 0.000512077 -0.000740367 -0.000493709 9 6 0.000592430 0.001155107 0.001873979 10 1 -0.000280727 -0.000131174 0.000339174 11 1 -0.000527089 0.000764191 -0.000438523 12 6 -0.000235507 -0.000923899 -0.002405673 13 1 -0.000245838 0.000689772 -0.000443951 14 6 0.000953786 0.000134016 0.000906780 15 1 -0.000332677 0.000006663 -0.000048877 16 1 0.000114887 -0.000232971 0.000253815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002405673 RMS 0.000813602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001657461 RMS 0.000467286 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.66D-03 DEPred=-1.48D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-01 DXNew= 8.4853D-01 1.5641D+00 Trust test= 1.12D+00 RLast= 5.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00237 0.00237 0.01262 0.01286 Eigenvalues --- 0.02681 0.02681 0.02682 0.02735 0.03999 Eigenvalues --- 0.04004 0.05329 0.05329 0.09105 0.09626 Eigenvalues --- 0.12708 0.12710 0.15516 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16067 0.20934 0.21960 Eigenvalues --- 0.22000 0.22487 0.27287 0.28519 0.30751 Eigenvalues --- 0.37126 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37315 0.37647 Eigenvalues --- 0.53930 0.61076 RFO step: Lambda=-9.40473713D-04 EMin= 1.58952108D-03 Quartic linear search produced a step of 0.57792. Iteration 1 RMS(Cart)= 0.15685639 RMS(Int)= 0.01139725 Iteration 2 RMS(Cart)= 0.02162081 RMS(Int)= 0.00014689 Iteration 3 RMS(Cart)= 0.00021994 RMS(Int)= 0.00002730 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03185 -0.00030 0.00234 -0.00224 0.00010 2.03194 R2 2.02814 0.00005 0.00045 0.00006 0.00051 2.02865 R3 2.48538 0.00091 0.00102 0.00029 0.00131 2.48669 R4 2.03433 -0.00005 0.00356 -0.00190 0.00165 2.03599 R5 2.86257 -0.00166 -0.00869 -0.00435 -0.01304 2.84953 R6 2.05451 -0.00024 0.00178 -0.00123 0.00054 2.05505 R7 2.05201 -0.00047 0.00361 -0.00319 0.00042 2.05243 R8 2.91657 0.00141 -0.01007 0.01276 0.00268 2.91925 R9 2.05451 -0.00024 0.00178 -0.00123 0.00054 2.05505 R10 2.05201 -0.00047 0.00361 -0.00319 0.00042 2.05243 R11 2.86257 -0.00166 -0.00869 -0.00435 -0.01304 2.84953 R12 2.03433 -0.00005 0.00356 -0.00190 0.00165 2.03599 R13 2.48538 0.00091 0.00102 0.00029 0.00131 2.48669 R14 2.03185 -0.00030 0.00234 -0.00224 0.00010 2.03194 R15 2.02814 0.00005 0.00045 0.00006 0.00051 2.02865 A1 2.02919 0.00002 -0.01498 0.00735 -0.00764 2.02155 A2 2.12835 -0.00007 0.00993 -0.00555 0.00437 2.13272 A3 2.12564 0.00005 0.00505 -0.00180 0.00324 2.12888 A4 2.09044 -0.00011 0.00203 -0.00203 -0.00005 2.09039 A5 2.17853 0.00008 0.01117 -0.00404 0.00707 2.18559 A6 2.01411 0.00004 -0.01326 0.00641 -0.00691 2.00720 A7 1.90826 -0.00019 0.00369 -0.00635 -0.00267 1.90559 A8 1.91529 0.00002 0.01157 -0.00598 0.00556 1.92084 A9 1.95594 -0.00018 -0.00023 0.00026 0.00000 1.95594 A10 1.87510 -0.00017 -0.00735 0.00103 -0.00638 1.86872 A11 1.89784 0.00027 -0.00803 0.00689 -0.00115 1.89669 A12 1.90957 0.00025 0.00003 0.00428 0.00423 1.91380 A13 1.89784 0.00027 -0.00803 0.00689 -0.00115 1.89669 A14 1.90957 0.00025 0.00003 0.00428 0.00423 1.91380 A15 1.95594 -0.00018 -0.00023 0.00026 0.00000 1.95594 A16 1.87510 -0.00017 -0.00735 0.00103 -0.00638 1.86872 A17 1.90826 -0.00019 0.00369 -0.00635 -0.00267 1.90559 A18 1.91529 0.00002 0.01157 -0.00598 0.00556 1.92084 A19 2.01411 0.00004 -0.01326 0.00641 -0.00691 2.00720 A20 2.17853 0.00008 0.01117 -0.00404 0.00707 2.18559 A21 2.09044 -0.00011 0.00203 -0.00203 -0.00005 2.09039 A22 2.12835 -0.00007 0.00993 -0.00555 0.00437 2.13272 A23 2.12564 0.00005 0.00505 -0.00180 0.00324 2.12888 A24 2.02919 0.00002 -0.01498 0.00735 -0.00764 2.02155 D1 3.12893 0.00002 0.00014 -0.00473 -0.00458 3.12435 D2 -0.02936 0.00023 -0.00630 0.02104 0.01474 -0.01462 D3 -0.01203 0.00021 -0.00131 0.00558 0.00428 -0.00775 D4 3.11286 0.00041 -0.00775 0.03135 0.02360 3.13646 D5 -1.72984 -0.00050 -0.08478 -0.13912 -0.22392 -1.95376 D6 0.32262 -0.00081 -0.08488 -0.14509 -0.22999 0.09263 D7 2.44782 -0.00060 -0.07704 -0.14366 -0.22067 2.22715 D8 1.39571 -0.00031 -0.09093 -0.11443 -0.20536 1.19034 D9 -2.83502 -0.00062 -0.09103 -0.12040 -0.21144 -3.04645 D10 -0.70982 -0.00040 -0.08318 -0.11896 -0.20211 -0.91193 D11 3.10689 0.00001 -0.00752 0.00275 -0.00476 3.10213 D12 1.06373 -0.00009 0.00600 -0.00481 0.00118 1.06490 D13 -1.06474 -0.00017 -0.00851 -0.00038 -0.00888 -1.07362 D14 0.99533 0.00018 -0.00654 0.00588 -0.00064 0.99469 D15 -1.04783 0.00009 0.00698 -0.00168 0.00529 -1.04253 D16 3.10689 0.00001 -0.00752 0.00275 -0.00476 3.10213 D17 -1.04783 0.00009 0.00698 -0.00168 0.00529 -1.04253 D18 -3.09099 -0.00001 0.02050 -0.00924 0.01123 -3.07976 D19 1.06373 -0.00009 0.00600 -0.00481 0.00118 1.06490 D20 -0.70982 -0.00040 -0.08318 -0.11896 -0.20211 -0.91193 D21 2.44782 -0.00060 -0.07704 -0.14366 -0.22067 2.22715 D22 1.39571 -0.00031 -0.09093 -0.11443 -0.20536 1.19034 D23 -1.72984 -0.00050 -0.08478 -0.13912 -0.22392 -1.95376 D24 -2.83502 -0.00062 -0.09103 -0.12040 -0.21144 -3.04645 D25 0.32262 -0.00081 -0.08488 -0.14509 -0.22999 0.09263 D26 -0.02936 0.00023 -0.00630 0.02104 0.01474 -0.01462 D27 3.11286 0.00041 -0.00775 0.03135 0.02360 3.13646 D28 3.12893 0.00002 0.00014 -0.00473 -0.00458 3.12435 D29 -0.01203 0.00021 -0.00131 0.00558 0.00428 -0.00775 Item Value Threshold Converged? Maximum Force 0.001657 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.541693 0.001800 NO RMS Displacement 0.173357 0.001200 NO Predicted change in Energy=-1.017031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883385 0.387600 2.134851 2 1 0 -3.945411 0.253106 2.033913 3 1 0 -2.421772 -0.132387 2.952756 4 6 0 -2.192091 1.149801 1.314632 5 1 0 -1.131491 1.269530 1.461534 6 6 0 -2.762524 1.906554 0.141726 7 1 0 -2.387737 1.470454 -0.781300 8 1 0 -3.843975 1.807596 0.124981 9 6 0 -2.378120 3.402421 0.173765 10 1 0 -2.782054 3.884780 -0.713248 11 1 0 -1.297687 3.502994 0.127305 12 6 0 -2.909894 4.097822 1.401532 13 1 0 -3.965315 3.969874 1.576180 14 6 0 -2.191938 4.817711 2.236935 15 1 0 -1.133599 4.958057 2.108875 16 1 0 -2.626566 5.294872 3.094755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075257 0.000000 3 H 1.073518 1.820537 0.000000 4 C 1.315902 2.096559 2.092895 0.000000 5 H 2.073714 3.046126 2.419491 1.077398 0.000000 6 C 2.508860 2.777316 3.489310 1.507905 2.192707 7 H 3.149949 3.440016 4.063672 2.129325 2.578533 8 H 2.641724 2.463890 3.712480 2.139319 3.071394 9 C 3.631845 3.979289 4.496617 2.531893 2.785975 10 H 4.511342 4.699931 5.450415 3.455498 3.780683 11 H 4.031174 4.605147 4.739487 2.783383 2.606942 12 C 3.782090 4.031630 4.532022 3.035394 3.341489 13 H 3.783567 3.744901 4.594131 3.341489 3.916064 14 C 4.484908 4.894027 5.006865 3.782090 3.783566 15 H 4.894027 5.481649 5.318284 4.031630 3.744901 16 H 5.006864 5.318284 5.432978 4.532022 4.594130 6 7 8 9 10 6 C 0.000000 7 H 1.087486 0.000000 8 H 1.086098 1.748038 0.000000 9 C 1.544801 2.155165 2.166697 0.000000 10 H 2.155165 2.447261 2.478910 1.087486 0.000000 11 H 2.166697 2.478910 3.059079 1.086098 1.748038 12 C 2.531893 3.455498 2.783383 1.507905 2.129325 13 H 2.785975 3.780683 2.606942 2.192707 2.578533 14 C 3.631845 4.511342 4.031174 2.508860 3.149949 15 H 3.979289 4.699931 4.605146 2.777316 3.440016 16 H 4.496617 5.450414 4.739487 3.489310 4.063672 11 12 13 14 15 11 H 0.000000 12 C 2.139319 0.000000 13 H 3.071394 1.077398 0.000000 14 C 2.641724 1.315902 2.073714 0.000000 15 H 2.463890 2.096559 3.046126 1.075257 0.000000 16 H 3.712480 2.092895 2.419491 1.073518 1.820537 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 2.235484 -0.960105 -0.176671 2 1 0 2.452564 -0.845553 -1.223539 3 1 0 2.698964 -1.798349 0.308069 4 6 0 1.443155 -0.131916 0.469794 5 1 0 1.239786 -0.292765 1.515526 6 6 0 0.760526 1.068968 -0.134915 7 1 0 1.189197 1.974400 0.288239 8 1 0 0.941615 1.100585 -1.205343 9 6 0 -0.760526 1.068968 0.134915 10 1 0 -1.189197 1.974400 -0.288239 11 1 0 -0.941615 1.100585 1.205343 12 6 0 -1.443156 -0.131916 -0.469794 13 1 0 -1.239786 -0.292765 -1.515526 14 6 0 -2.235484 -0.960105 0.176671 15 1 0 -2.452564 -0.845554 1.223539 16 1 0 -2.698964 -1.798349 -0.308069 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8908508 2.1435816 1.7623406 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 218.5876790251 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= 8.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 -0.008236 0.000000 Ang= -0.94 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=4722931. 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) = -231.691549547 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -0.000727892 0.000036202 0.000750777 2 1 0.000454682 0.000293220 -0.000949046 3 1 0.000594005 0.000289063 -0.000277768 4 6 0.000772210 0.000148652 0.000753157 5 1 -0.000315776 -0.000845554 0.000023786 6 6 -0.002203836 -0.002519413 -0.000987268 7 1 0.000351954 0.000517709 0.000102278 8 1 0.000569088 0.000089589 0.000541356 9 6 0.002172995 0.002568362 -0.000927732 10 1 -0.000348905 -0.000522546 0.000086982 11 1 -0.000551446 -0.000117584 0.000554105 12 6 -0.000747694 -0.000187576 0.000769054 13 1 0.000317070 0.000843507 0.000056753 14 6 0.000751647 -0.000073908 0.000724144 15 1 -0.000485228 -0.000244739 -0.000947664 16 1 -0.000602874 -0.000274982 -0.000272913 ------------------------------------------------------------------- Cartesian Forces: Max 0.002568362 RMS 0.000866243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002054169 RMS 0.000497899 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -8.89D-04 DEPred=-1.02D-03 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 7.50D-01 DXNew= 1.4270D+00 2.2486D+00 Trust test= 8.74D-01 RLast= 7.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00180 0.00237 0.00258 0.01266 0.01331 Eigenvalues --- 0.02681 0.02682 0.02695 0.02739 0.03978 Eigenvalues --- 0.03984 0.05321 0.05369 0.09119 0.09730 Eigenvalues --- 0.12719 0.12759 0.15868 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16148 0.21172 0.21945 Eigenvalues --- 0.22000 0.22477 0.27393 0.28519 0.30436 Eigenvalues --- 0.37089 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37250 0.37611 Eigenvalues --- 0.53930 0.61522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.23666193D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15338 -0.15338 Iteration 1 RMS(Cart)= 0.05904899 RMS(Int)= 0.00164813 Iteration 2 RMS(Cart)= 0.00207433 RMS(Int)= 0.00001773 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00001768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03194 -0.00040 0.00001 -0.00103 -0.00102 2.03092 R2 2.02865 -0.00010 0.00008 -0.00034 -0.00026 2.02839 R3 2.48669 -0.00082 0.00020 -0.00116 -0.00096 2.48574 R4 2.03599 -0.00040 0.00025 -0.00107 -0.00082 2.03517 R5 2.84953 0.00057 -0.00200 0.00286 0.00086 2.85038 R6 2.05505 -0.00017 0.00008 -0.00063 -0.00054 2.05451 R7 2.05243 -0.00058 0.00006 -0.00164 -0.00158 2.05085 R8 2.91925 0.00205 0.00041 0.00680 0.00721 2.92646 R9 2.05505 -0.00017 0.00008 -0.00063 -0.00054 2.05451 R10 2.05243 -0.00058 0.00006 -0.00164 -0.00158 2.05085 R11 2.84953 0.00057 -0.00200 0.00286 0.00086 2.85038 R12 2.03599 -0.00040 0.00025 -0.00107 -0.00082 2.03517 R13 2.48669 -0.00082 0.00020 -0.00116 -0.00096 2.48574 R14 2.03194 -0.00040 0.00001 -0.00103 -0.00102 2.03092 R15 2.02865 -0.00010 0.00008 -0.00034 -0.00026 2.02839 A1 2.02155 0.00111 -0.00117 0.00744 0.00623 2.02778 A2 2.13272 -0.00078 0.00067 -0.00507 -0.00443 2.12828 A3 2.12888 -0.00033 0.00050 -0.00224 -0.00178 2.12711 A4 2.09039 -0.00013 -0.00001 -0.00144 -0.00149 2.08890 A5 2.18559 -0.00085 0.00108 -0.00438 -0.00334 2.18225 A6 2.00720 0.00098 -0.00106 0.00586 0.00476 2.01196 A7 1.90559 0.00008 -0.00041 0.00140 0.00099 1.90658 A8 1.92084 -0.00021 0.00085 -0.00105 -0.00020 1.92065 A9 1.95594 0.00023 0.00000 -0.00021 -0.00021 1.95573 A10 1.86872 0.00033 -0.00098 0.00547 0.00449 1.87321 A11 1.89669 -0.00039 -0.00018 -0.00455 -0.00473 1.89197 A12 1.91380 -0.00004 0.00065 -0.00083 -0.00018 1.91363 A13 1.89669 -0.00039 -0.00018 -0.00455 -0.00473 1.89197 A14 1.91380 -0.00004 0.00065 -0.00083 -0.00018 1.91363 A15 1.95594 0.00023 0.00000 -0.00021 -0.00021 1.95573 A16 1.86872 0.00033 -0.00098 0.00547 0.00449 1.87321 A17 1.90559 0.00008 -0.00041 0.00140 0.00099 1.90658 A18 1.92084 -0.00021 0.00085 -0.00105 -0.00020 1.92065 A19 2.00720 0.00098 -0.00106 0.00586 0.00476 2.01196 A20 2.18559 -0.00085 0.00108 -0.00438 -0.00334 2.18225 A21 2.09039 -0.00013 -0.00001 -0.00144 -0.00149 2.08890 A22 2.13272 -0.00078 0.00067 -0.00507 -0.00443 2.12828 A23 2.12888 -0.00033 0.00050 -0.00224 -0.00178 2.12711 A24 2.02155 0.00111 -0.00117 0.00744 0.00623 2.02778 D1 3.12435 0.00044 -0.00070 0.02347 0.02275 -3.13608 D2 -0.01462 0.00026 0.00226 0.00452 0.00680 -0.00782 D3 -0.00775 0.00006 0.00066 0.00639 0.00702 -0.00073 D4 3.13646 -0.00011 0.00362 -0.01257 -0.00893 3.12753 D5 -1.95376 -0.00023 -0.03434 -0.02948 -0.06382 -2.01758 D6 0.09263 0.00010 -0.03528 -0.02264 -0.05790 0.03473 D7 2.22715 0.00006 -0.03385 -0.02458 -0.05842 2.16873 D8 1.19034 -0.00040 -0.03150 -0.04762 -0.07914 1.11121 D9 -3.04645 -0.00007 -0.03243 -0.04078 -0.07322 -3.11967 D10 -0.91193 -0.00011 -0.03100 -0.04272 -0.07374 -0.98567 D11 3.10213 0.00001 -0.00073 -0.04226 -0.04299 3.05914 D12 1.06490 -0.00015 0.00018 -0.04576 -0.04558 1.01933 D13 -1.07362 -0.00001 -0.00136 -0.04369 -0.04505 -1.11867 D14 0.99469 0.00002 -0.00010 -0.04082 -0.04092 0.95377 D15 -1.04253 -0.00013 0.00081 -0.04432 -0.04351 -1.08604 D16 3.10213 0.00001 -0.00073 -0.04226 -0.04299 3.05914 D17 -1.04253 -0.00013 0.00081 -0.04432 -0.04351 -1.08604 D18 -3.07976 -0.00029 0.00172 -0.04782 -0.04610 -3.12586 D19 1.06490 -0.00015 0.00018 -0.04576 -0.04558 1.01933 D20 -0.91193 -0.00011 -0.03100 -0.04273 -0.07374 -0.98567 D21 2.22715 0.00006 -0.03385 -0.02458 -0.05842 2.16873 D22 1.19034 -0.00040 -0.03150 -0.04762 -0.07914 1.11121 D23 -1.95376 -0.00023 -0.03434 -0.02948 -0.06382 -2.01758 D24 -3.04645 -0.00007 -0.03243 -0.04078 -0.07322 -3.11967 D25 0.09263 0.00010 -0.03528 -0.02264 -0.05790 0.03473 D26 -0.01462 0.00026 0.00226 0.00452 0.00680 -0.00782 D27 3.13646 -0.00011 0.00362 -0.01257 -0.00893 3.12753 D28 3.12435 0.00044 -0.00070 0.02348 0.02276 -3.13608 D29 -0.00775 0.00006 0.00066 0.00639 0.00702 -0.00073 Item Value Threshold Converged? Maximum Force 0.002054 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.175197 0.001800 NO RMS Displacement 0.059388 0.001200 NO Predicted change in Energy=-1.157864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.858025 0.427046 2.159813 2 1 0 -3.928002 0.342277 2.105214 3 1 0 -2.380613 -0.108541 2.958167 4 6 0 -2.171374 1.140599 1.294007 5 1 0 -1.099283 1.196318 1.379875 6 6 0 -2.765496 1.905441 0.137642 7 1 0 -2.408549 1.477692 -0.795964 8 1 0 -3.846511 1.809768 0.144561 9 6 0 -2.375279 3.403744 0.169649 10 1 0 -2.761732 3.878317 -0.728925 11 1 0 -1.294524 3.499828 0.146657 12 6 0 -2.931255 4.108048 1.382081 13 1 0 -4.000073 4.047135 1.499445 14 6 0 -2.216514 4.777021 2.260653 15 1 0 -1.148778 4.865346 2.176052 16 1 0 -2.667549 5.270747 3.100263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074718 0.000000 3 H 1.073380 1.823507 0.000000 4 C 1.315396 2.093111 2.091306 0.000000 5 H 2.072017 3.042556 2.415671 1.076966 0.000000 6 C 2.506669 2.768797 3.487064 1.508358 2.195966 7 H 3.168991 3.466228 4.075588 2.130226 2.554922 8 H 2.636336 2.450373 3.707444 2.138947 3.074017 9 C 3.613105 3.940804 4.484641 2.535268 2.822330 10 H 4.501706 4.679327 5.443798 3.454834 3.795246 11 H 3.992408 4.554259 4.701543 2.766088 2.620135 12 C 3.762978 3.962001 4.535071 3.064463 3.440102 13 H 3.852974 3.754747 4.692565 3.440102 4.068911 14 C 4.398180 4.756080 4.937830 3.762978 3.852974 15 H 4.756080 5.309167 5.183500 3.962001 3.754746 16 H 4.937830 5.183500 5.388808 4.535072 4.692565 6 7 8 9 10 6 C 0.000000 7 H 1.087199 0.000000 8 H 1.085262 1.750028 0.000000 9 C 1.548615 2.154807 2.169312 0.000000 10 H 2.154807 2.427392 2.493716 1.087199 0.000000 11 H 2.169312 2.493716 3.060874 1.085262 1.750028 12 C 2.535268 3.454834 2.766088 1.508358 2.130226 13 H 2.822330 3.795246 2.620135 2.195966 2.554921 14 C 3.613105 4.501706 3.992408 2.506669 3.168991 15 H 3.940804 4.679327 4.554259 2.768797 3.466228 16 H 4.484641 5.443798 4.701543 3.487064 4.075588 11 12 13 14 15 11 H 0.000000 12 C 2.138947 0.000000 13 H 3.074017 1.076966 0.000000 14 C 2.636336 1.315396 2.072017 0.000000 15 H 2.450373 2.093111 3.042556 1.074718 0.000000 16 H 3.707444 2.091306 2.415671 1.073380 1.823507 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 2.190792 -0.984412 -0.190856 2 1 0 2.340345 -0.914780 -1.252837 3 1 0 2.677287 -1.803768 0.303232 4 6 0 1.459142 -0.111825 0.467587 5 1 0 1.337686 -0.213488 1.532843 6 6 0 0.759594 1.073114 -0.150229 7 1 0 1.188150 1.989622 0.247708 8 1 0 0.919174 1.081154 -1.223665 9 6 0 -0.759594 1.073114 0.150229 10 1 0 -1.188150 1.989622 -0.247708 11 1 0 -0.919174 1.081154 1.223665 12 6 0 -1.459142 -0.111825 -0.467587 13 1 0 -1.337686 -0.213488 -1.532843 14 6 0 -2.190792 -0.984412 0.190856 15 1 0 -2.340345 -0.914780 1.252837 16 1 0 -2.677287 -1.803768 -0.303232 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7599447 2.1814702 1.7816262 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 218.7217762643 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= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 -0.005804 0.000000 Ang= 0.67 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=4722959. 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) = -231.691646442 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 -0.000330133 -0.000748011 0.000077891 2 1 0.000044539 0.000377500 0.000012585 3 1 0.000092958 0.000347312 0.000118693 4 6 0.000327502 -0.000697766 -0.000755627 5 1 -0.000127978 0.000377610 0.000266043 6 6 -0.000270873 -0.000828652 -0.000165030 7 1 0.000087287 -0.000014105 0.000146516 8 1 0.000181743 0.000150246 0.000272369 9 6 0.000266108 0.000836201 -0.000131113 10 1 -0.000082518 0.000006534 0.000149782 11 1 -0.000173008 -0.000164109 0.000270048 12 6 -0.000351078 0.000735213 -0.000708103 13 1 0.000136164 -0.000390616 0.000242168 14 6 0.000333080 0.000743349 0.000105312 15 1 -0.000044420 -0.000377699 -0.000005274 16 1 -0.000089375 -0.000353006 0.000103739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836201 RMS 0.000371026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001001491 RMS 0.000212990 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= -9.69D-05 DEPred=-1.16D-04 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 2.4000D+00 8.2156D-01 Trust test= 8.37D-01 RLast= 2.74D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00164 0.00237 0.00259 0.01262 0.01577 Eigenvalues --- 0.02681 0.02681 0.02681 0.03352 0.03996 Eigenvalues --- 0.04014 0.05260 0.05335 0.09101 0.09699 Eigenvalues --- 0.12710 0.12806 0.15034 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16061 0.20804 0.21956 Eigenvalues --- 0.22000 0.22519 0.27373 0.28519 0.29184 Eigenvalues --- 0.36888 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37237 0.37543 Eigenvalues --- 0.53930 0.61584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.12606530D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83156 0.22160 -0.05316 Iteration 1 RMS(Cart)= 0.01221613 RMS(Int)= 0.00006987 Iteration 2 RMS(Cart)= 0.00009824 RMS(Int)= 0.00001153 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03092 -0.00007 0.00018 -0.00046 -0.00028 2.03064 R2 2.02839 -0.00004 0.00007 -0.00025 -0.00018 2.02821 R3 2.48574 0.00025 0.00023 0.00026 0.00049 2.48623 R4 2.03517 -0.00009 0.00023 -0.00052 -0.00029 2.03488 R5 2.85038 -0.00004 -0.00084 0.00133 0.00049 2.85088 R6 2.05451 -0.00009 0.00012 -0.00049 -0.00037 2.05413 R7 2.05085 -0.00019 0.00029 -0.00097 -0.00068 2.05016 R8 2.92646 0.00100 -0.00107 0.00469 0.00362 2.93008 R9 2.05451 -0.00009 0.00012 -0.00049 -0.00037 2.05413 R10 2.05085 -0.00019 0.00029 -0.00097 -0.00068 2.05016 R11 2.85038 -0.00004 -0.00084 0.00133 0.00049 2.85088 R12 2.03517 -0.00009 0.00023 -0.00052 -0.00029 2.03488 R13 2.48574 0.00025 0.00023 0.00026 0.00049 2.48623 R14 2.03092 -0.00007 0.00018 -0.00046 -0.00028 2.03064 R15 2.02839 -0.00004 0.00007 -0.00025 -0.00018 2.02821 A1 2.02778 0.00025 -0.00146 0.00385 0.00237 2.03015 A2 2.12828 -0.00018 0.00098 -0.00259 -0.00163 2.12665 A3 2.12711 -0.00007 0.00047 -0.00120 -0.00075 2.12636 A4 2.08890 0.00009 0.00025 0.00000 0.00021 2.08911 A5 2.18225 -0.00016 0.00094 -0.00226 -0.00135 2.18090 A6 2.01196 0.00008 -0.00117 0.00241 0.00121 2.01317 A7 1.90658 -0.00013 -0.00031 0.00056 0.00025 1.90683 A8 1.92065 -0.00012 0.00033 -0.00127 -0.00094 1.91970 A9 1.95573 0.00026 0.00004 0.00040 0.00044 1.95617 A10 1.87321 0.00016 -0.00110 0.00369 0.00260 1.87581 A11 1.89197 0.00000 0.00073 -0.00142 -0.00069 1.89128 A12 1.91363 -0.00016 0.00025 -0.00179 -0.00154 1.91209 A13 1.89197 0.00000 0.00073 -0.00142 -0.00069 1.89128 A14 1.91363 -0.00016 0.00025 -0.00179 -0.00154 1.91209 A15 1.95573 0.00026 0.00004 0.00040 0.00044 1.95617 A16 1.87321 0.00016 -0.00110 0.00369 0.00260 1.87581 A17 1.90658 -0.00013 -0.00031 0.00056 0.00025 1.90683 A18 1.92065 -0.00012 0.00033 -0.00127 -0.00094 1.91970 A19 2.01196 0.00008 -0.00117 0.00241 0.00121 2.01317 A20 2.18225 -0.00016 0.00094 -0.00226 -0.00135 2.18090 A21 2.08890 0.00009 0.00025 0.00000 0.00021 2.08911 A22 2.12828 -0.00018 0.00098 -0.00259 -0.00163 2.12665 A23 2.12711 -0.00007 0.00047 -0.00120 -0.00075 2.12636 A24 2.02778 0.00025 -0.00146 0.00385 0.00237 2.03015 D1 -3.13608 -0.00044 -0.00408 -0.01039 -0.01446 3.13264 D2 -0.00782 -0.00009 -0.00036 0.00364 0.00328 -0.00455 D3 -0.00073 0.00012 -0.00096 -0.00014 -0.00109 -0.00182 D4 3.12753 0.00046 0.00276 0.01389 0.01664 -3.13901 D5 -2.01758 -0.00014 -0.00116 -0.01318 -0.01434 -2.03191 D6 0.03473 -0.00010 -0.00247 -0.00911 -0.01159 0.02314 D7 2.16873 -0.00022 -0.00189 -0.01202 -0.01392 2.15481 D8 1.11121 0.00019 0.00241 0.00029 0.00270 1.11391 D9 -3.11967 0.00023 0.00109 0.00436 0.00545 -3.11422 D10 -0.98567 0.00012 0.00167 0.00144 0.00312 -0.98255 D11 3.05914 0.00005 0.00699 -0.01825 -0.01127 3.04788 D12 1.01933 -0.00004 0.00774 -0.02087 -0.01313 1.00619 D13 -1.11867 0.00005 0.00712 -0.01826 -0.01114 -1.12981 D14 0.95377 0.00006 0.00686 -0.01825 -0.01139 0.94238 D15 -1.08604 -0.00004 0.00761 -0.02087 -0.01326 -1.09930 D16 3.05914 0.00005 0.00699 -0.01825 -0.01127 3.04788 D17 -1.08604 -0.00004 0.00761 -0.02087 -0.01326 -1.09930 D18 -3.12586 -0.00014 0.00836 -0.02349 -0.01513 -3.14099 D19 1.01933 -0.00004 0.00774 -0.02087 -0.01313 1.00619 D20 -0.98567 0.00012 0.00167 0.00144 0.00312 -0.98255 D21 2.16873 -0.00022 -0.00189 -0.01202 -0.01392 2.15481 D22 1.11121 0.00019 0.00241 0.00029 0.00270 1.11391 D23 -2.01758 -0.00014 -0.00116 -0.01318 -0.01434 -2.03191 D24 -3.11967 0.00023 0.00109 0.00436 0.00545 -3.11422 D25 0.03473 -0.00010 -0.00247 -0.00911 -0.01159 0.02314 D26 -0.00782 -0.00009 -0.00036 0.00364 0.00328 -0.00455 D27 3.12753 0.00046 0.00276 0.01389 0.01664 -3.13901 D28 -3.13608 -0.00044 -0.00408 -0.01039 -0.01446 3.13264 D29 -0.00073 0.00012 -0.00096 -0.00014 -0.00109 -0.00182 Item Value Threshold Converged? Maximum Force 0.001001 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.039548 0.001800 NO RMS Displacement 0.012257 0.001200 NO Predicted change in Energy=-2.831185D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.853222 0.435288 2.162779 2 1 0 -3.924370 0.362606 2.117410 3 1 0 -2.374160 -0.090942 2.966222 4 6 0 -2.167278 1.137069 1.286462 5 1 0 -1.095129 1.192938 1.369517 6 6 0 -2.766666 1.904825 0.134415 7 1 0 -2.415129 1.478776 -0.801788 8 1 0 -3.847480 1.811918 0.149136 9 6 0 -2.374214 3.404524 0.166422 10 1 0 -2.755343 3.877537 -0.735005 11 1 0 -1.293410 3.497447 0.151082 12 6 0 -2.935590 4.111955 1.374862 13 1 0 -4.004556 4.051035 1.489412 14 6 0 -2.221226 4.768634 2.263346 15 1 0 -1.152033 4.844419 2.187305 16 1 0 -2.673753 5.252754 3.107613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074569 0.000000 3 H 1.073285 1.824647 0.000000 4 C 1.315654 2.092281 2.091030 0.000000 5 H 2.072243 3.041940 2.415313 1.076811 0.000000 6 C 2.506250 2.766042 3.486586 1.508618 2.196883 7 H 3.173239 3.470642 4.082106 2.130488 2.557082 8 H 2.634087 2.445511 3.705067 2.138227 3.073744 9 C 3.609883 3.932252 4.478523 2.537453 2.823935 10 H 4.500646 4.675215 5.439965 3.455766 3.793731 11 H 3.982054 4.540444 4.687171 2.761181 2.614318 12 C 3.761048 3.947998 4.529015 3.073771 3.450794 13 H 3.853910 3.742368 4.689897 3.450794 4.080179 14 C 4.380345 4.726000 4.912525 3.761048 3.853910 15 H 4.726000 5.270425 5.143743 3.947998 3.742369 16 H 4.912525 5.143743 5.353956 4.529015 4.689897 6 7 8 9 10 6 C 0.000000 7 H 1.087001 0.000000 8 H 1.084900 1.751248 0.000000 9 C 1.550529 2.155832 2.169610 0.000000 10 H 2.155832 2.423688 2.498250 1.087001 0.000000 11 H 2.169610 2.498250 3.060113 1.084900 1.751248 12 C 2.537453 3.455766 2.761181 1.508618 2.130488 13 H 2.823935 3.793731 2.614318 2.196883 2.557082 14 C 3.609883 4.500646 3.982054 2.506250 3.173239 15 H 3.932252 4.675215 4.540444 2.766042 3.470642 16 H 4.478523 5.439965 4.687171 3.486586 4.082106 11 12 13 14 15 11 H 0.000000 12 C 2.138227 0.000000 13 H 3.073744 1.076811 0.000000 14 C 2.634087 1.315654 2.072243 0.000000 15 H 2.445511 2.092281 3.041940 1.074569 0.000000 16 H 3.705067 2.091030 2.415313 1.073285 1.824647 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 2.181672 -0.988934 -0.192778 2 1 0 2.315993 -0.928202 -1.257188 3 1 0 2.660006 -1.813165 0.300962 4 6 0 1.463937 -0.106132 0.467874 5 1 0 1.345412 -0.204979 1.533568 6 6 0 0.759925 1.074650 -0.153455 7 1 0 1.188280 1.993884 0.237815 8 1 0 0.913503 1.074960 -1.227430 9 6 0 -0.759925 1.074650 0.153455 10 1 0 -1.188280 1.993884 -0.237815 11 1 0 -0.913503 1.074960 1.227430 12 6 0 -1.463937 -0.106132 -0.467874 13 1 0 -1.345412 -0.204979 -1.533568 14 6 0 -2.181672 -0.988934 0.192778 15 1 0 -2.315993 -0.928202 1.257188 16 1 0 -2.660006 -1.813165 -0.300962 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7297070 2.1901802 1.7855271 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 218.7396246030 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= 8.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000986 0.000000 Ang= -0.11 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=4722959. 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) = -231.691662613 A.U. after 9 cycles NFock= 9 Conv=0.90D-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 0.000012770 0.000205975 0.000114416 2 1 0.000004424 -0.000120650 -0.000037415 3 1 -0.000014918 -0.000145091 -0.000085485 4 6 -0.000222717 0.000468918 0.000206311 5 1 0.000025540 -0.000091380 -0.000143316 6 6 0.000183167 -0.000419531 -0.000036592 7 1 -0.000066631 0.000013492 -0.000009129 8 1 -0.000009285 -0.000029675 -0.000010389 9 6 -0.000183907 0.000420711 -0.000009216 10 1 0.000066293 -0.000012953 -0.000011949 11 1 0.000008969 0.000030175 -0.000009153 12 6 0.000228857 -0.000478675 0.000174833 13 1 -0.000030064 0.000098564 -0.000137570 14 6 -0.000009250 -0.000211567 0.000104105 15 1 -0.000005527 0.000122403 -0.000031046 16 1 0.000012278 0.000149286 -0.000078405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478675 RMS 0.000165646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212468 RMS 0.000087375 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.62D-05 DEPred=-2.83D-05 R= 5.71D-01 TightC=F SS= 1.41D+00 RLast= 6.04D-02 DXNew= 2.4000D+00 1.8128D-01 Trust test= 5.71D-01 RLast= 6.04D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00237 0.00267 0.01261 0.01692 Eigenvalues --- 0.02681 0.02682 0.02704 0.03900 0.04001 Eigenvalues --- 0.04211 0.05205 0.05340 0.09098 0.09670 Eigenvalues --- 0.12709 0.12794 0.14909 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16094 0.20920 0.21963 Eigenvalues --- 0.22000 0.23028 0.27557 0.27862 0.28519 Eigenvalues --- 0.36781 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37236 0.37541 Eigenvalues --- 0.53930 0.61588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.79471159D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70712 0.27394 0.01208 0.00686 Iteration 1 RMS(Cart)= 0.00707892 RMS(Int)= 0.00002209 Iteration 2 RMS(Cart)= 0.00003067 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03064 0.00001 0.00010 -0.00008 0.00002 2.03066 R2 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 R3 2.48623 0.00003 -0.00013 0.00022 0.00009 2.48631 R4 2.03488 0.00001 0.00009 -0.00008 0.00001 2.03489 R5 2.85088 -0.00020 -0.00007 -0.00044 -0.00051 2.85037 R6 2.05413 -0.00002 0.00012 -0.00015 -0.00004 2.05410 R7 2.05016 0.00001 0.00023 -0.00019 0.00003 2.05020 R8 2.93008 0.00014 -0.00121 0.00154 0.00033 2.93040 R9 2.05413 -0.00002 0.00012 -0.00015 -0.00004 2.05410 R10 2.05016 0.00001 0.00023 -0.00019 0.00003 2.05020 R11 2.85088 -0.00020 -0.00007 -0.00044 -0.00051 2.85037 R12 2.03488 0.00001 0.00009 -0.00008 0.00001 2.03489 R13 2.48623 0.00003 -0.00013 0.00022 0.00009 2.48631 R14 2.03064 0.00001 0.00010 -0.00008 0.00002 2.03066 R15 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 A1 2.03015 -0.00005 -0.00076 0.00046 -0.00030 2.02985 A2 2.12665 0.00003 0.00053 -0.00032 0.00021 2.12686 A3 2.12636 0.00002 0.00023 -0.00013 0.00010 2.12647 A4 2.08911 0.00003 -0.00003 0.00026 0.00023 2.08934 A5 2.18090 0.00007 0.00041 -0.00014 0.00028 2.18118 A6 2.01317 -0.00010 -0.00040 -0.00012 -0.00051 2.01266 A7 1.90683 0.00012 -0.00007 0.00077 0.00069 1.90752 A8 1.91970 0.00001 0.00024 -0.00083 -0.00059 1.91911 A9 1.95617 -0.00021 -0.00012 -0.00047 -0.00060 1.95557 A10 1.87581 -0.00005 -0.00080 0.00058 -0.00022 1.87559 A11 1.89128 0.00005 0.00030 0.00052 0.00082 1.89209 A12 1.91209 0.00008 0.00042 -0.00049 -0.00006 1.91202 A13 1.89128 0.00005 0.00030 0.00052 0.00082 1.89209 A14 1.91209 0.00008 0.00042 -0.00049 -0.00006 1.91202 A15 1.95617 -0.00021 -0.00012 -0.00047 -0.00060 1.95557 A16 1.87581 -0.00005 -0.00080 0.00058 -0.00022 1.87559 A17 1.90683 0.00012 -0.00007 0.00077 0.00069 1.90752 A18 1.91970 0.00001 0.00024 -0.00083 -0.00059 1.91911 A19 2.01317 -0.00010 -0.00040 -0.00012 -0.00051 2.01266 A20 2.18090 0.00007 0.00041 -0.00014 0.00028 2.18118 A21 2.08911 0.00003 -0.00003 0.00026 0.00023 2.08934 A22 2.12665 0.00003 0.00053 -0.00032 0.00021 2.12686 A23 2.12636 0.00002 0.00023 -0.00013 0.00010 2.12647 A24 2.03015 -0.00005 -0.00076 0.00046 -0.00030 2.02985 D1 3.13264 0.00017 0.00383 0.00007 0.00390 3.13655 D2 -0.00455 0.00003 -0.00119 0.00009 -0.00109 -0.00564 D3 -0.00182 -0.00007 0.00016 -0.00053 -0.00037 -0.00219 D4 -3.13901 -0.00021 -0.00487 -0.00051 -0.00537 3.13880 D5 -2.03191 0.00007 0.00694 0.00008 0.00703 -2.02489 D6 0.02314 0.00009 0.00607 0.00076 0.00683 0.02997 D7 2.15481 0.00005 0.00670 -0.00078 0.00592 2.16073 D8 1.11391 -0.00006 0.00212 0.00011 0.00222 1.11613 D9 -3.11422 -0.00005 0.00124 0.00079 0.00203 -3.11220 D10 -0.98255 -0.00008 0.00187 -0.00075 0.00112 -0.98143 D11 3.04788 0.00005 0.00415 0.00469 0.00884 3.05672 D12 1.00619 0.00004 0.00470 0.00397 0.00867 1.01487 D13 -1.12981 0.00011 0.00418 0.00570 0.00988 -1.11994 D14 0.94238 -0.00001 0.00412 0.00369 0.00781 0.95019 D15 -1.09930 -0.00002 0.00467 0.00297 0.00764 -1.09166 D16 3.04788 0.00005 0.00415 0.00469 0.00884 3.05672 D17 -1.09930 -0.00002 0.00467 0.00297 0.00764 -1.09166 D18 -3.14099 -0.00003 0.00523 0.00225 0.00747 -3.13352 D19 1.00619 0.00004 0.00470 0.00397 0.00867 1.01487 D20 -0.98255 -0.00008 0.00187 -0.00075 0.00112 -0.98143 D21 2.15481 0.00005 0.00670 -0.00078 0.00592 2.16073 D22 1.11391 -0.00006 0.00212 0.00011 0.00222 1.11613 D23 -2.03191 0.00007 0.00694 0.00008 0.00703 -2.02489 D24 -3.11422 -0.00005 0.00124 0.00079 0.00203 -3.11220 D25 0.02314 0.00009 0.00607 0.00076 0.00683 0.02997 D26 -0.00455 0.00003 -0.00119 0.00009 -0.00109 -0.00564 D27 -3.13901 -0.00021 -0.00487 -0.00051 -0.00537 3.13880 D28 3.13264 0.00017 0.00384 0.00007 0.00390 3.13655 D29 -0.00182 -0.00007 0.00016 -0.00053 -0.00037 -0.00219 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.018290 0.001800 NO RMS Displacement 0.007072 0.001200 NO Predicted change in Energy=-4.335330D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.857026 0.432880 2.161207 2 1 0 -3.927366 0.353371 2.108538 3 1 0 -2.379946 -0.094487 2.965088 4 6 0 -2.169467 1.140061 1.290444 5 1 0 -1.097930 1.199783 1.378645 6 6 0 -2.765101 1.904327 0.134489 7 1 0 -2.409454 1.477326 -0.799703 8 1 0 -3.845795 1.809300 0.145333 9 6 0 -2.375775 3.405017 0.166572 10 1 0 -2.760946 3.878874 -0.732668 11 1 0 -1.295214 3.500254 0.147474 12 6 0 -2.933276 4.108765 1.378614 13 1 0 -4.001468 4.043736 1.498083 14 6 0 -2.217473 4.771122 2.261778 15 1 0 -1.149316 4.854097 2.178824 16 1 0 -2.668005 5.256357 3.106475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074581 0.000000 3 H 1.073288 1.824490 0.000000 4 C 1.315701 2.092455 2.091134 0.000000 5 H 2.072429 3.042181 2.415678 1.076818 0.000000 6 C 2.506230 2.766440 3.486530 1.508348 2.196307 7 H 3.171463 3.467737 4.079843 2.130742 2.557797 8 H 2.633618 2.445518 3.704611 2.137578 3.073000 9 C 3.611615 3.935887 4.480874 2.536863 2.822244 10 H 4.500957 4.675698 5.441154 3.455999 3.794837 11 H 3.987877 4.547183 4.694439 2.764274 2.616652 12 C 3.759042 3.952719 4.526633 3.066657 3.439574 13 H 3.845486 3.741248 4.680419 3.439574 4.066062 14 C 4.386284 4.739593 4.918861 3.759042 3.845485 15 H 4.739593 5.289521 5.159568 3.952719 3.741248 16 H 4.918861 5.159568 5.360457 4.526633 4.680419 6 7 8 9 10 6 C 0.000000 7 H 1.086982 0.000000 8 H 1.084918 1.751107 0.000000 9 C 1.550701 2.156574 2.169729 0.000000 10 H 2.156574 2.428059 2.496180 1.086982 0.000000 11 H 2.169729 2.496180 3.060196 1.084918 1.751107 12 C 2.536863 3.455999 2.764274 1.508348 2.130742 13 H 2.822244 3.794837 2.616652 2.196307 2.557797 14 C 3.611615 4.500957 3.987877 2.506230 3.171463 15 H 3.935887 4.675698 4.547183 2.766440 3.467737 16 H 4.480874 5.441154 4.694439 3.486530 4.079843 11 12 13 14 15 11 H 0.000000 12 C 2.137578 0.000000 13 H 3.073000 1.076818 0.000000 14 C 2.633618 1.315701 2.072429 0.000000 15 H 2.445518 2.092455 3.042181 1.074581 0.000000 16 H 3.704611 2.091134 2.415678 1.073288 1.824490 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 2.184737 -0.986840 -0.191821 2 1 0 2.328241 -0.918997 -1.254613 3 1 0 2.663273 -1.811505 0.301005 4 6 0 1.459994 -0.109477 0.468521 5 1 0 1.335295 -0.213359 1.533038 6 6 0 0.760650 1.075062 -0.150268 7 1 0 1.188839 1.992196 0.246024 8 1 0 0.918688 1.079191 -1.223606 9 6 0 -0.760650 1.075062 0.150268 10 1 0 -1.188839 1.992196 -0.246024 11 1 0 -0.918688 1.079191 1.223606 12 6 0 -1.459994 -0.109477 -0.468521 13 1 0 -1.335295 -0.213359 -1.533038 14 6 0 -2.184737 -0.986840 0.191821 15 1 0 -2.328241 -0.918997 1.254613 16 1 0 -2.663273 -1.811505 -0.301005 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7388592 2.1888220 1.7849399 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 218.7507115742 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000749 0.000000 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691666879 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 0.000049913 0.000019146 -0.000056735 2 1 -0.000004275 -0.000004787 0.000000553 3 1 -0.000004515 0.000009950 0.000005214 4 6 -0.000012488 -0.000003921 0.000017357 5 1 0.000007118 -0.000008871 0.000009252 6 6 -0.000061444 -0.000091410 0.000043154 7 1 0.000000211 0.000028558 0.000015917 8 1 -0.000027949 0.000017107 -0.000034727 9 6 0.000062876 0.000089136 0.000045767 10 1 0.000000277 -0.000029334 0.000014437 11 1 0.000026803 -0.000015288 -0.000036436 12 6 0.000013043 0.000003040 0.000017124 13 1 -0.000006810 0.000008382 0.000009917 14 6 -0.000051728 -0.000016265 -0.000056003 15 1 0.000004294 0.000004757 0.000000659 16 1 0.000004672 -0.000010201 0.000004551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091410 RMS 0.000031816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068288 RMS 0.000019285 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -4.27D-06 DEPred=-4.34D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-02 DXNew= 2.4000D+00 9.5663D-02 Trust test= 9.84D-01 RLast= 3.19D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00237 0.00277 0.01262 0.01671 Eigenvalues --- 0.02681 0.02681 0.02720 0.03937 0.04005 Eigenvalues --- 0.04656 0.05224 0.05339 0.09094 0.09671 Eigenvalues --- 0.12705 0.12846 0.15079 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16160 0.20971 0.21961 Eigenvalues --- 0.22000 0.22648 0.27227 0.27810 0.28519 Eigenvalues --- 0.36834 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37572 Eigenvalues --- 0.53930 0.61842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.64548014D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83432 0.11280 0.04715 -0.00291 0.00864 Iteration 1 RMS(Cart)= 0.00179671 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03066 0.00000 0.00002 0.00000 0.00001 2.03068 R2 2.02822 0.00000 0.00001 -0.00001 0.00000 2.02822 R3 2.48631 -0.00007 -0.00005 -0.00006 -0.00011 2.48621 R4 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 R5 2.85037 -0.00001 0.00017 -0.00021 -0.00004 2.85033 R6 2.05410 -0.00002 0.00002 -0.00008 -0.00005 2.05405 R7 2.05020 0.00003 0.00004 0.00003 0.00007 2.05027 R8 2.93040 0.00005 -0.00031 0.00042 0.00011 2.93051 R9 2.05410 -0.00002 0.00002 -0.00008 -0.00005 2.05405 R10 2.05020 0.00003 0.00004 0.00003 0.00007 2.05027 R11 2.85037 -0.00001 0.00017 -0.00021 -0.00004 2.85033 R12 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 R13 2.48631 -0.00007 -0.00005 -0.00006 -0.00011 2.48621 R14 2.03066 0.00000 0.00002 0.00000 0.00001 2.03068 R15 2.02822 0.00000 0.00001 -0.00001 0.00000 2.02822 A1 2.02985 0.00000 -0.00005 -0.00001 -0.00005 2.02980 A2 2.12686 0.00000 0.00004 0.00000 0.00004 2.12690 A3 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A4 2.08934 -0.00001 -0.00004 -0.00002 -0.00006 2.08929 A5 2.18118 0.00000 -0.00002 0.00004 0.00002 2.18120 A6 2.01266 0.00001 0.00005 -0.00002 0.00004 2.01270 A7 1.90752 0.00000 -0.00011 0.00000 -0.00011 1.90741 A8 1.91911 0.00004 0.00010 0.00032 0.00042 1.91954 A9 1.95557 -0.00001 0.00008 -0.00012 -0.00005 1.95553 A10 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A11 1.89209 -0.00002 -0.00006 -0.00022 -0.00028 1.89181 A12 1.91202 0.00000 0.00006 0.00003 0.00008 1.91211 A13 1.89209 -0.00002 -0.00006 -0.00022 -0.00028 1.89181 A14 1.91202 0.00000 0.00006 0.00003 0.00008 1.91211 A15 1.95557 -0.00001 0.00008 -0.00012 -0.00005 1.95553 A16 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A17 1.90752 0.00000 -0.00011 0.00000 -0.00011 1.90741 A18 1.91911 0.00004 0.00010 0.00032 0.00042 1.91954 A19 2.01266 0.00001 0.00005 -0.00002 0.00004 2.01270 A20 2.18118 0.00000 -0.00002 0.00004 0.00002 2.18120 A21 2.08934 -0.00001 -0.00004 -0.00002 -0.00006 2.08929 A22 2.12686 0.00000 0.00004 0.00000 0.00004 2.12690 A23 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A24 2.02985 0.00000 -0.00005 -0.00001 -0.00005 2.02980 D1 3.13655 0.00000 0.00003 0.00016 0.00018 3.13673 D2 -0.00564 0.00000 -0.00016 0.00008 -0.00008 -0.00572 D3 -0.00219 0.00001 0.00004 0.00031 0.00035 -0.00184 D4 3.13880 0.00001 -0.00014 0.00023 0.00009 3.13889 D5 -2.02489 -0.00001 0.00189 0.00007 0.00196 -2.02293 D6 0.02997 0.00001 0.00180 0.00024 0.00204 0.03201 D7 2.16073 0.00002 0.00200 0.00042 0.00242 2.16315 D8 1.11613 -0.00001 0.00172 0.00000 0.00171 1.11784 D9 -3.11220 0.00001 0.00162 0.00017 0.00180 -3.11040 D10 -0.98143 0.00002 0.00182 0.00035 0.00217 -0.97926 D11 3.05672 -0.00002 -0.00058 0.00035 -0.00023 3.05648 D12 1.01487 0.00000 -0.00049 0.00047 -0.00002 1.01484 D13 -1.11994 -0.00004 -0.00071 0.00012 -0.00059 -1.12053 D14 0.95019 0.00000 -0.00045 0.00058 0.00013 0.95031 D15 -1.09166 0.00002 -0.00036 0.00070 0.00034 -1.09133 D16 3.05672 -0.00002 -0.00058 0.00035 -0.00023 3.05648 D17 -1.09166 0.00002 -0.00036 0.00070 0.00034 -1.09133 D18 -3.13352 0.00003 -0.00027 0.00082 0.00055 -3.13297 D19 1.01487 0.00000 -0.00049 0.00047 -0.00002 1.01484 D20 -0.98143 0.00002 0.00182 0.00035 0.00217 -0.97926 D21 2.16073 0.00002 0.00200 0.00042 0.00242 2.16315 D22 1.11613 -0.00001 0.00172 0.00000 0.00171 1.11784 D23 -2.02489 -0.00001 0.00189 0.00007 0.00196 -2.02293 D24 -3.11220 0.00001 0.00162 0.00017 0.00180 -3.11040 D25 0.02997 0.00001 0.00180 0.00024 0.00204 0.03201 D26 -0.00564 0.00000 -0.00016 0.00008 -0.00008 -0.00572 D27 3.13880 0.00001 -0.00014 0.00023 0.00009 3.13889 D28 3.13655 0.00000 0.00003 0.00016 0.00018 3.13673 D29 -0.00219 0.00001 0.00004 0.00031 0.00035 -0.00184 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006449 0.001800 NO RMS Displacement 0.001796 0.001200 NO Predicted change in Energy=-1.629035D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.857369 0.430873 2.160313 2 1 0 -3.927571 0.350049 2.106676 3 1 0 -2.380345 -0.096596 2.964157 4 6 0 -2.169984 1.139775 1.290901 5 1 0 -1.098576 1.200580 1.380033 6 6 0 -2.765541 1.904397 0.135168 7 1 0 -2.409998 1.477447 -0.799055 8 1 0 -3.846322 1.809922 0.145748 9 6 0 -2.375313 3.404913 0.167232 10 1 0 -2.760382 3.878720 -0.732044 11 1 0 -1.294674 3.499613 0.147840 12 6 0 -2.932744 4.109028 1.379068 13 1 0 -4.000779 4.042870 1.499407 14 6 0 -2.217157 4.773172 2.260977 15 1 0 -1.149169 4.857510 2.177129 16 1 0 -2.667634 5.258512 3.105641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073285 1.824465 0.000000 4 C 1.315643 2.092431 2.091089 0.000000 5 H 2.072351 3.042141 2.415584 1.076827 0.000000 6 C 2.506175 2.766433 3.486477 1.508328 2.196319 7 H 3.170696 3.466601 4.079247 2.130621 2.558301 8 H 2.634060 2.446031 3.705041 2.137892 3.073249 9 C 3.612431 3.937402 4.481448 2.536856 2.821352 10 H 4.501420 4.676770 5.441458 3.455820 3.794061 11 H 3.988637 4.548509 4.695001 2.764342 2.615780 12 C 3.760963 3.955883 4.528236 3.066926 3.438494 13 H 3.845868 3.743135 4.680435 3.438494 4.063944 14 C 4.390395 4.744823 4.922981 3.760963 3.845868 15 H 4.744823 5.295440 5.165111 3.955883 3.743135 16 H 4.922981 5.165111 5.364675 4.528236 4.680435 6 7 8 9 10 6 C 0.000000 7 H 1.086954 0.000000 8 H 1.084954 1.751062 0.000000 9 C 1.550759 2.156394 2.169867 0.000000 10 H 2.156394 2.427626 2.495939 1.086954 0.000000 11 H 2.169867 2.495939 3.060386 1.084954 1.751062 12 C 2.536856 3.455820 2.764342 1.508328 2.130621 13 H 2.821352 3.794061 2.615780 2.196319 2.558301 14 C 3.612431 4.501420 3.988637 2.506175 3.170696 15 H 3.937402 4.676770 4.548509 2.766433 3.466601 16 H 4.481448 5.441458 4.695001 3.486477 4.079247 11 12 13 14 15 11 H 0.000000 12 C 2.137892 0.000000 13 H 3.073249 1.076827 0.000000 14 C 2.634060 1.315643 2.072351 0.000000 15 H 2.446031 2.092431 3.042141 1.074589 0.000000 16 H 3.705041 2.091089 2.415584 1.073285 1.824465 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128640 2.191425 -0.985932 2 1 0 -1.186562 2.366958 -0.917158 3 1 0 0.377787 2.655600 -1.810561 4 6 0 0.510095 1.446137 -0.109872 5 1 0 1.570315 1.289582 -0.214655 6 6 0 -0.128640 0.764634 1.074452 7 1 0 0.279776 1.181130 1.991620 8 1 0 -1.197083 0.953145 1.078860 9 6 0 0.128640 -0.764634 1.074452 10 1 0 -0.279776 -1.181130 1.991620 11 1 0 1.197083 -0.953145 1.078860 12 6 0 -0.510095 -1.446137 -0.109872 13 1 0 -1.570315 -1.289582 -0.214655 14 6 0 0.128640 -2.191425 -0.985932 15 1 0 1.186562 -2.366958 -0.917158 16 1 0 -0.377787 -2.655600 -1.810561 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453015 2.1862399 1.7837465 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7352006168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.507163 -0.507163 -0.492733 -0.492733 Ang=-119.05 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667013 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005053 -0.000008881 0.000016474 2 1 -0.000000803 0.000002437 0.000001895 3 1 -0.000000119 -0.000003370 -0.000001721 4 6 -0.000004206 0.000012404 -0.000015586 5 1 -0.000001617 0.000004740 0.000001696 6 6 0.000008942 -0.000040964 0.000003147 7 1 0.000002414 0.000004555 -0.000008005 8 1 0.000006881 0.000009869 0.000001505 9 6 -0.000008802 0.000040742 0.000005521 10 1 -0.000002674 -0.000004142 -0.000008145 11 1 -0.000006837 -0.000009939 0.000001220 12 6 0.000003692 -0.000011588 -0.000016327 13 1 0.000001667 -0.000004820 0.000001399 14 6 0.000005587 0.000008032 0.000016735 15 1 0.000000862 -0.000002530 0.000001742 16 1 0.000000066 0.000003453 -0.000001550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040964 RMS 0.000010894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019412 RMS 0.000005709 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.35D-07 DEPred=-1.63D-07 R= 8.27D-01 Trust test= 8.27D-01 RLast= 7.17D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00297 0.01262 0.01716 Eigenvalues --- 0.02681 0.02681 0.02773 0.04005 0.04271 Eigenvalues --- 0.04959 0.05187 0.05340 0.08876 0.09093 Eigenvalues --- 0.12705 0.12825 0.14926 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16207 0.20973 0.21961 Eigenvalues --- 0.22000 0.22652 0.26503 0.27644 0.28519 Eigenvalues --- 0.36812 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37359 0.38103 Eigenvalues --- 0.53930 0.63813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.08997666D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96681 0.08181 -0.03472 -0.01518 0.00128 Iteration 1 RMS(Cart)= 0.00031969 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48621 0.00002 0.00002 0.00000 0.00002 2.48622 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R5 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R6 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R7 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R8 2.93051 0.00002 0.00005 0.00003 0.00009 2.93060 R9 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R10 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R11 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R13 2.48621 0.00002 0.00002 0.00000 0.00002 2.48622 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.02980 0.00000 0.00001 -0.00001 0.00001 2.02981 A2 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A3 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A4 2.08929 0.00000 0.00002 -0.00004 -0.00002 2.08927 A5 2.18120 0.00001 0.00000 0.00004 0.00003 2.18124 A6 2.01270 -0.00001 -0.00002 0.00000 -0.00001 2.01268 A7 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A8 1.91954 0.00000 -0.00006 0.00008 0.00003 1.91956 A9 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A10 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A11 1.89181 0.00000 0.00005 -0.00009 -0.00005 1.89177 A12 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A13 1.89181 0.00000 0.00005 -0.00009 -0.00005 1.89177 A14 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A15 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A16 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A17 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A18 1.91954 0.00000 -0.00006 0.00008 0.00003 1.91956 A19 2.01270 -0.00001 -0.00002 0.00000 -0.00001 2.01268 A20 2.18120 0.00001 0.00000 0.00004 0.00003 2.18124 A21 2.08929 0.00000 0.00002 -0.00004 -0.00002 2.08927 A22 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A23 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A24 2.02980 0.00000 0.00001 -0.00001 0.00001 2.02981 D1 3.13673 0.00000 -0.00005 -0.00006 -0.00011 3.13662 D2 -0.00572 0.00000 -0.00001 -0.00001 -0.00003 -0.00575 D3 -0.00184 0.00000 -0.00005 -0.00007 -0.00013 -0.00197 D4 3.13889 0.00000 -0.00002 -0.00003 -0.00005 3.13884 D5 -2.02293 0.00000 0.00016 -0.00019 -0.00003 -2.02296 D6 0.03201 0.00000 0.00018 -0.00009 0.00009 0.03210 D7 2.16315 0.00000 0.00009 -0.00012 -0.00003 2.16312 D8 1.11784 0.00000 0.00019 -0.00015 0.00004 1.11788 D9 -3.11040 0.00001 0.00021 -0.00005 0.00016 -3.11024 D10 -0.97926 0.00000 0.00012 -0.00008 0.00004 -0.97922 D11 3.05648 0.00000 0.00034 0.00015 0.00049 3.05697 D12 1.01484 0.00000 0.00030 0.00022 0.00052 1.01536 D13 -1.12053 0.00001 0.00040 0.00017 0.00057 -1.11996 D14 0.95031 0.00000 0.00027 0.00014 0.00041 0.95072 D15 -1.09133 0.00000 0.00023 0.00021 0.00044 -1.09089 D16 3.05648 0.00000 0.00034 0.00015 0.00049 3.05697 D17 -1.09133 0.00000 0.00023 0.00021 0.00044 -1.09089 D18 -3.13297 0.00000 0.00019 0.00028 0.00047 -3.13250 D19 1.01484 0.00000 0.00030 0.00022 0.00052 1.01536 D20 -0.97926 0.00000 0.00012 -0.00008 0.00004 -0.97922 D21 2.16315 0.00000 0.00009 -0.00012 -0.00003 2.16312 D22 1.11784 0.00000 0.00019 -0.00015 0.00004 1.11788 D23 -2.02293 0.00000 0.00016 -0.00019 -0.00003 -2.02296 D24 -3.11040 0.00001 0.00021 -0.00005 0.00016 -3.11024 D25 0.03201 0.00000 0.00018 -0.00009 0.00009 0.03210 D26 -0.00572 0.00000 -0.00001 -0.00001 -0.00003 -0.00575 D27 3.13889 0.00000 -0.00002 -0.00003 -0.00005 3.13884 D28 3.13673 0.00000 -0.00005 -0.00006 -0.00011 3.13662 D29 -0.00184 0.00000 -0.00005 -0.00007 -0.00013 -0.00197 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000784 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-9.665752D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3156 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.085 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.085 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3156 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2991 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8624 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8383 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7072 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9737 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.319 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.2866 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9813 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0434 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4588 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3928 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.5557 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3928 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.5557 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0434 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4588 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.2866 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9813 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.319 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9737 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7072 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8624 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8383 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2991 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.7214 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3276 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1057 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8454 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -115.9053 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 1.8342 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 123.9395 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 64.0477 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -178.2128 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -56.1076 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 175.1236 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.1462 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -64.2016 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 54.4489 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.5285 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 175.1236 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.5285 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -179.5059 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.1462 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -56.1076 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 123.9395 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 64.0477 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -115.9053 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -178.2128 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 1.8342 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3276 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8454 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.7214 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1057 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.857369 0.430873 2.160313 2 1 0 -3.927571 0.350049 2.106676 3 1 0 -2.380345 -0.096596 2.964157 4 6 0 -2.169984 1.139775 1.290901 5 1 0 -1.098576 1.200580 1.380033 6 6 0 -2.765541 1.904397 0.135168 7 1 0 -2.409998 1.477447 -0.799055 8 1 0 -3.846322 1.809922 0.145748 9 6 0 -2.375313 3.404913 0.167232 10 1 0 -2.760382 3.878720 -0.732044 11 1 0 -1.294674 3.499613 0.147840 12 6 0 -2.932744 4.109028 1.379068 13 1 0 -4.000779 4.042870 1.499407 14 6 0 -2.217157 4.773172 2.260977 15 1 0 -1.149169 4.857510 2.177129 16 1 0 -2.667634 5.258512 3.105641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073285 1.824465 0.000000 4 C 1.315643 2.092431 2.091089 0.000000 5 H 2.072351 3.042141 2.415584 1.076827 0.000000 6 C 2.506175 2.766433 3.486477 1.508328 2.196319 7 H 3.170696 3.466601 4.079247 2.130621 2.558301 8 H 2.634060 2.446031 3.705041 2.137892 3.073249 9 C 3.612431 3.937402 4.481448 2.536856 2.821352 10 H 4.501420 4.676770 5.441458 3.455820 3.794061 11 H 3.988637 4.548509 4.695001 2.764342 2.615780 12 C 3.760963 3.955883 4.528236 3.066926 3.438494 13 H 3.845868 3.743135 4.680435 3.438494 4.063944 14 C 4.390395 4.744823 4.922981 3.760963 3.845868 15 H 4.744823 5.295440 5.165111 3.955883 3.743135 16 H 4.922981 5.165111 5.364675 4.528236 4.680435 6 7 8 9 10 6 C 0.000000 7 H 1.086954 0.000000 8 H 1.084954 1.751062 0.000000 9 C 1.550759 2.156394 2.169867 0.000000 10 H 2.156394 2.427626 2.495939 1.086954 0.000000 11 H 2.169867 2.495939 3.060386 1.084954 1.751062 12 C 2.536856 3.455820 2.764342 1.508328 2.130621 13 H 2.821352 3.794061 2.615780 2.196319 2.558301 14 C 3.612431 4.501420 3.988637 2.506175 3.170696 15 H 3.937402 4.676770 4.548509 2.766433 3.466601 16 H 4.481448 5.441458 4.695001 3.486477 4.079247 11 12 13 14 15 11 H 0.000000 12 C 2.137892 0.000000 13 H 3.073249 1.076827 0.000000 14 C 2.634060 1.315643 2.072351 0.000000 15 H 2.446031 2.092431 3.042141 1.074589 0.000000 16 H 3.705041 2.091089 2.415584 1.073285 1.824465 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128640 2.191425 -0.985932 2 1 0 -1.186562 2.366958 -0.917158 3 1 0 0.377787 2.655600 -1.810561 4 6 0 0.510095 1.446137 -0.109872 5 1 0 1.570315 1.289582 -0.214655 6 6 0 -0.128640 0.764634 1.074452 7 1 0 0.279776 1.181130 1.991620 8 1 0 -1.197083 0.953145 1.078860 9 6 0 0.128640 -0.764634 1.074452 10 1 0 -0.279776 -1.181130 1.991620 11 1 0 1.197083 -0.953145 1.078860 12 6 0 -0.510095 -1.446137 -0.109872 13 1 0 -1.570315 -1.289582 -0.214655 14 6 0 0.128640 -2.191425 -0.985932 15 1 0 1.186562 -2.366958 -0.917158 16 1 0 -0.377787 -2.655600 -1.810561 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453015 2.1862399 1.7837465 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15426 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59898 -0.55354 -0.52381 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46621 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19005 0.19675 0.28443 0.28765 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33117 0.35712 0.36479 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38903 0.44020 0.50066 0.52802 Alpha virt. eigenvalues -- 0.59281 0.61878 0.84681 0.90491 0.93239 Alpha virt. eigenvalues -- 0.94762 0.94782 1.01703 1.02382 1.05187 Alpha virt. eigenvalues -- 1.08796 1.09196 1.12181 1.12278 1.14995 Alpha virt. eigenvalues -- 1.19763 1.23011 1.27926 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37255 1.40326 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46237 1.48697 1.62140 1.62822 1.65849 Alpha virt. eigenvalues -- 1.72963 1.76962 1.97848 2.18675 2.25569 Alpha virt. eigenvalues -- 2.49052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187657 0.399980 0.396373 0.549007 -0.040203 -0.078353 2 H 0.399980 0.471999 -0.021818 -0.055068 0.002328 -0.001965 3 H 0.396373 -0.021818 0.467190 -0.051147 -0.002165 0.002631 4 C 0.549007 -0.055068 -0.051147 5.266744 0.398151 0.267085 5 H -0.040203 0.002328 -0.002165 0.398151 0.461018 -0.041259 6 C -0.078353 -0.001965 0.002631 0.267085 -0.041259 5.458649 7 H 0.000533 0.000080 -0.000064 -0.048824 -0.000154 0.387698 8 H 0.001955 0.002358 0.000056 -0.050525 0.002267 0.391224 9 C 0.000849 0.000001 -0.000071 -0.090301 -0.000404 0.248404 10 H -0.000049 0.000000 0.000001 0.003923 -0.000024 -0.045026 11 H 0.000081 0.000004 0.000001 -0.001260 0.001946 -0.041192 12 C 0.000695 0.000027 0.000006 0.001770 0.000186 -0.090301 13 H 0.000059 0.000028 0.000001 0.000186 0.000019 -0.000404 14 C -0.000064 0.000000 0.000004 0.000695 0.000059 0.000849 15 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 16 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 7 8 9 10 11 12 1 C 0.000533 0.001955 0.000849 -0.000049 0.000081 0.000695 2 H 0.000080 0.002358 0.000001 0.000000 0.000004 0.000027 3 H -0.000064 0.000056 -0.000071 0.000001 0.000001 0.000006 4 C -0.048824 -0.050525 -0.090301 0.003923 -0.001260 0.001770 5 H -0.000154 0.002267 -0.000404 -0.000024 0.001946 0.000186 6 C 0.387698 0.391224 0.248404 -0.045026 -0.041192 -0.090301 7 H 0.503827 -0.023227 -0.045026 -0.001411 -0.001292 0.003923 8 H -0.023227 0.500997 -0.041192 -0.001292 0.002907 -0.001260 9 C -0.045026 -0.041192 5.458649 0.387698 0.391224 0.267085 10 H -0.001411 -0.001292 0.387698 0.503827 -0.023227 -0.048824 11 H -0.001292 0.002907 0.391224 -0.023227 0.500997 -0.050525 12 C 0.003923 -0.001260 0.267085 -0.048824 -0.050525 5.266744 13 H -0.000024 0.001946 -0.041259 -0.000154 0.002267 0.398151 14 C -0.000049 0.000081 -0.078353 0.000533 0.001955 0.549007 15 H 0.000000 0.000004 -0.001965 0.000080 0.002358 -0.055068 16 H 0.000001 0.000001 0.002631 -0.000064 0.000056 -0.051147 13 14 15 16 1 C 0.000059 -0.000064 0.000000 0.000004 2 H 0.000028 0.000000 0.000000 0.000000 3 H 0.000001 0.000004 0.000000 0.000000 4 C 0.000186 0.000695 0.000027 0.000006 5 H 0.000019 0.000059 0.000028 0.000001 6 C -0.000404 0.000849 0.000001 -0.000071 7 H -0.000024 -0.000049 0.000000 0.000001 8 H 0.001946 0.000081 0.000004 0.000001 9 C -0.041259 -0.078353 -0.001965 0.002631 10 H -0.000154 0.000533 0.000080 -0.000064 11 H 0.002267 0.001955 0.002358 0.000056 12 C 0.398151 0.549007 -0.055068 -0.051147 13 H 0.461018 -0.040203 0.002328 -0.002165 14 C -0.040203 5.187657 0.399980 0.396373 15 H 0.002328 0.399980 0.471999 -0.021818 16 H -0.002165 0.396373 -0.021818 0.467190 Mulliken charges: 1 1 C -0.418525 2 H 0.202045 3 H 0.209002 4 C -0.190467 5 H 0.218206 6 C -0.457970 7 H 0.224010 8 H 0.213699 9 C -0.457970 10 H 0.224010 11 H 0.213699 12 C -0.190467 13 H 0.218206 14 C -0.418525 15 H 0.202045 16 H 0.209002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007478 4 C 0.027740 6 C -0.020262 9 C -0.020262 12 C 0.027740 14 C -0.007478 Electronic spatial extent (au): = 735.8730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4070 YY= -41.6940 ZZ= -38.3918 XY= -0.7705 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4239 YY= -2.8630 ZZ= 0.4391 XY= -0.7705 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2401 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8916 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1957 XYZ= -0.5191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7641 YYYY= -710.7346 ZZZZ= -250.2679 XXXY= -10.9855 XXXZ= 0.0000 YYYX= -18.3975 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3997 XXZZ= -59.5089 YYZZ= -136.8337 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6594 N-N= 2.187352006168D+02 E-N=-9.757215079879D+02 KE= 2.312793822484D+02 Symmetry A KE= 1.166990459583D+02 Symmetry B KE= 1.145803362902D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RHF|3-21G|C6H10|JAS213|01-Feb-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||gauche2| |0,1|C,-2.8573690474,0.4308729981,2.1603127062|H,-3.9275708655,0.35004 91237,2.1066762445|H,-2.3803448319,-0.0965963528,2.9641566884|C,-2.169 9838761,1.1397753773,1.2909009949|H,-1.0985762788,1.2005799087,1.38003 278|C,-2.765540925,1.9043970455,0.1351684569|H,-2.4099982674,1.4774474 007,-0.7990546462|H,-3.8463219149,1.8099219466,0.1457484067|C,-2.37531 34985,3.4049125515,0.1672322952|H,-2.7603820285,3.8787199849,-0.732044 1529|H,-1.2946744132,3.4996128543,0.1478403409|C,-2.9327442705,4.10902 75228,1.379067777|H,-4.0007786308,4.0428696381,1.4994074849|C,-2.21715 65971,4.7731723126,2.260976877|H,-1.1491687682,4.857509805,2.177128889 8|H,-2.6676339651,5.2585116106,3.1056407585||Version=EM64W-G09RevD.01| State=1-A|HF=-231.691667|RMSD=7.201e-009|RMSF=1.089e-005|Dipole=-0.002 4096,0.0038241,-0.1496339|Quadrupole=1.8715401,-2.1965878,0.3250477,0. 2214976,-0.0192203,-0.0680476|PG=C02 [X(C6H10)]||@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 01 13:39:37 2016.