Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1796. 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 13-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\OPTIMIZE CH AIR FINAL\part d\chair_guess_ts_derivative_Ci_opt_HF321G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,18=120,38=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; 1/5=1,18=20/3(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; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------- chair_guess_ts_derivative_Ci_opt_HF321G --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.62335 1.30185 -0.28826 H -0.8828 1.59475 -1.29059 C 0.68316 1.47901 0.12353 H 1.34746 2.09958 -0.44896 H 0.93139 1.38777 1.16334 C -1.50525 0.49292 0.4015 H -2.50883 0.3623 0.041 H -1.37964 0.34548 1.45673 C 0.62335 -1.30185 0.28826 H 0.8828 -1.59475 1.29059 C -0.68316 -1.47901 -0.12353 H -1.34746 -2.09958 0.44896 H -0.93139 -1.38777 -1.16334 C 1.50525 -0.49292 -0.4015 H 2.50883 -0.3623 -0.041 H 1.37964 -0.34548 -1.45673 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 11 D B 3 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3813 estimate D2E/DX2 ! ! R3 R(1,6) 1.3813 estimate D2E/DX2 ! ! R4 R(3,4) 1.0743 estimate D2E/DX2 ! ! R5 R(3,5) 1.0729 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0743 estimate D2E/DX2 ! ! R8 R(6,8) 1.0729 estimate D2E/DX2 ! ! R9 R(6,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3813 estimate D2E/DX2 ! ! R12 R(9,14) 1.3813 estimate D2E/DX2 ! ! R13 R(11,12) 1.0743 estimate D2E/DX2 ! ! R14 R(11,13) 1.0729 estimate D2E/DX2 ! ! R15 R(14,15) 1.0743 estimate D2E/DX2 ! ! R16 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0911 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0759 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.0161 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0065 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7925 estimate D2E/DX2 ! ! A6 A(1,3,14) 99.6335 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.9927 estimate D2E/DX2 ! ! A8 A(4,3,14) 99.1791 estimate D2E/DX2 ! ! A9 A(5,3,14) 93.9342 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.0041 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.7942 estimate D2E/DX2 ! ! A12 A(1,6,11) 99.6235 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.0058 estimate D2E/DX2 ! ! A14 A(7,6,11) 99.2078 estimate D2E/DX2 ! ! A15 A(8,6,11) 93.8875 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.0911 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.0759 estimate D2E/DX2 ! ! A18 A(11,9,14) 122.0161 estimate D2E/DX2 ! ! A19 A(6,11,9) 99.6335 estimate D2E/DX2 ! ! A20 A(6,11,12) 99.1791 estimate D2E/DX2 ! ! A21 A(6,11,13) 93.9342 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.0065 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.7925 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.9927 estimate D2E/DX2 ! ! A25 A(3,14,9) 99.6235 estimate D2E/DX2 ! ! A26 A(3,14,15) 99.2078 estimate D2E/DX2 ! ! A27 A(3,14,16) 93.8875 estimate D2E/DX2 ! ! A28 A(9,14,15) 120.0041 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.7942 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.0058 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.378 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.6102 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -92.1731 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 178.726 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -28.0418 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 72.1749 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -14.3977 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -167.6635 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 92.1807 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -178.748 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 27.9862 estimate D2E/DX2 ! ! D12 D(3,1,6,11) -72.1696 estimate D2E/DX2 ! ! D13 D(1,3,14,9) -54.9566 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -177.7293 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 66.1521 estimate D2E/DX2 ! ! D16 D(4,3,14,9) -177.726 estimate D2E/DX2 ! ! D17 D(4,3,14,15) 59.5014 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -56.6173 estimate D2E/DX2 ! ! D19 D(5,3,14,9) 66.1633 estimate D2E/DX2 ! ! D20 D(5,3,14,15) -56.6093 estimate D2E/DX2 ! ! D21 D(5,3,14,16) -172.728 estimate D2E/DX2 ! ! D22 D(1,6,11,9) 54.9566 estimate D2E/DX2 ! ! D23 D(1,6,11,12) 177.726 estimate D2E/DX2 ! ! D24 D(1,6,11,13) -66.1633 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 177.7293 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -59.5014 estimate D2E/DX2 ! ! D27 D(7,6,11,13) 56.6093 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -66.1521 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 56.6173 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 172.728 estimate D2E/DX2 ! ! D31 D(10,9,11,6) 92.1731 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -14.378 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -167.6102 estimate D2E/DX2 ! ! D34 D(14,9,11,6) -72.1749 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -178.726 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 28.0418 estimate D2E/DX2 ! ! D37 D(10,9,14,3) -92.1807 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 14.3977 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 167.6635 estimate D2E/DX2 ! ! D40 D(11,9,14,3) 72.1696 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 178.748 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -27.9862 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623348 1.301852 -0.288255 2 1 0 -0.882800 1.594747 -1.290586 3 6 0 0.683157 1.479010 0.123533 4 1 0 1.347455 2.099582 -0.448958 5 1 0 0.931393 1.387774 1.163340 6 6 0 -1.505254 0.492917 0.401501 7 1 0 -2.508834 0.362303 0.041000 8 1 0 -1.379638 0.345478 1.456729 9 6 0 0.623348 -1.301852 0.288255 10 1 0 0.882800 -1.594747 1.290586 11 6 0 -0.683157 -1.479010 -0.123533 12 1 0 -1.347455 -2.099582 0.448958 13 1 0 -0.931393 -1.387774 -1.163340 14 6 0 1.505254 -0.492917 -0.401501 15 1 0 2.508834 -0.362303 -0.041000 16 1 0 1.379638 -0.345478 -1.456729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.381271 2.113137 0.000000 4 H 2.132197 2.436644 1.074312 0.000000 5 H 2.128786 3.058740 1.072914 1.810878 0.000000 6 C 1.381267 2.112969 2.416358 3.382691 2.705257 7 H 2.132186 2.436396 3.382699 4.257835 3.761170 8 H 2.128755 3.058637 2.705075 3.761058 2.552122 9 C 2.943789 3.626501 2.786378 3.554936 2.845128 10 H 3.626501 4.466840 3.293911 4.109742 2.985629 11 C 2.786378 3.293911 3.267680 4.127421 3.532883 12 H 3.554936 4.109742 4.127421 5.069691 4.226717 13 H 2.845128 2.985629 3.532883 4.226717 4.072723 14 C 2.786569 3.294179 2.200000 2.597730 2.512974 15 H 3.555434 4.110315 2.598191 2.752472 2.646039 16 H 2.844465 2.985080 2.512184 2.644798 3.173302 6 7 8 9 10 6 C 0.000000 7 H 1.074334 0.000000 8 H 1.072857 1.810981 0.000000 9 C 2.786569 3.555434 2.844465 0.000000 10 H 3.294179 4.110315 2.985080 1.075997 0.000000 11 C 2.200000 2.598191 2.512184 1.381271 2.113137 12 H 2.597730 2.752472 2.644798 2.132197 2.436644 13 H 2.512974 2.646039 3.173302 2.128786 3.058740 14 C 3.268002 4.127966 3.532496 1.381267 2.112969 15 H 4.127966 5.070381 4.226625 2.132186 2.436396 16 H 3.532496 4.226625 4.071764 2.128755 3.058637 11 12 13 14 15 11 C 0.000000 12 H 1.074312 0.000000 13 H 1.072914 1.810878 0.000000 14 C 2.416358 3.382691 2.705257 0.000000 15 H 3.382699 4.257835 3.761170 1.074334 0.000000 16 H 2.705075 3.761058 2.552122 1.072857 1.810981 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623348 1.301852 -0.288255 2 1 0 -0.882800 1.594747 -1.290586 3 6 0 0.683157 1.479010 0.123533 4 1 0 1.347455 2.099582 -0.448958 5 1 0 0.931393 1.387774 1.163340 6 6 0 -1.505254 0.492917 0.401501 7 1 0 -2.508834 0.362303 0.041000 8 1 0 -1.379638 0.345478 1.456729 9 6 0 0.623348 -1.301852 0.288255 10 1 0 0.882800 -1.594747 1.290586 11 6 0 -0.683157 -1.479010 -0.123533 12 1 0 -1.347455 -2.099582 0.448958 13 1 0 -0.931393 -1.387774 -1.163340 14 6 0 1.505254 -0.492917 -0.401501 15 1 0 2.508834 -0.362303 -0.041000 16 1 0 1.379638 -0.345478 -1.456729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5608677 3.6644567 2.3299274 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7187676211 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= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. 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) = -231.615184944 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15287 Alpha occ. eigenvalues -- -11.15285 -1.08955 -1.03944 -0.94010 -0.87949 Alpha occ. eigenvalues -- -0.75808 -0.74716 -0.65308 -0.63688 -0.60341 Alpha occ. eigenvalues -- -0.57893 -0.52958 -0.51244 -0.50418 -0.49620 Alpha occ. eigenvalues -- -0.47967 -0.30271 -0.30060 Alpha virt. eigenvalues -- 0.15804 0.16895 0.28172 0.28799 0.31310 Alpha virt. eigenvalues -- 0.31979 0.32729 0.32991 0.37691 0.38187 Alpha virt. eigenvalues -- 0.38738 0.38745 0.41753 0.53948 0.54002 Alpha virt. eigenvalues -- 0.58234 0.58645 0.87525 0.88077 0.88589 Alpha virt. eigenvalues -- 0.93204 0.98200 0.99654 1.06226 1.07156 Alpha virt. eigenvalues -- 1.07218 1.08361 1.11643 1.13258 1.18319 Alpha virt. eigenvalues -- 1.24302 1.30029 1.30337 1.31626 1.33874 Alpha virt. eigenvalues -- 1.34745 1.38110 1.40395 1.41083 1.43296 Alpha virt. eigenvalues -- 1.46191 1.50999 1.60792 1.64803 1.65630 Alpha virt. eigenvalues -- 1.75831 1.86367 1.97272 2.23345 2.26220 Alpha virt. eigenvalues -- 2.66158 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272793 0.405924 0.441304 -0.046163 -0.051617 0.441264 2 H 0.405924 0.464273 -0.040922 -0.002147 0.002195 -0.040956 3 C 0.441304 -0.040922 5.304079 0.389710 0.397098 -0.105864 4 H -0.046163 -0.002147 0.389710 0.471035 -0.023631 0.003064 5 H -0.051617 0.002195 0.397098 -0.023631 0.469674 0.000585 6 C 0.441264 -0.040956 -0.105864 0.003064 0.000585 5.304050 7 H -0.046162 -0.002145 0.003063 -0.000058 -0.000016 0.389719 8 H -0.051618 0.002196 0.000594 -0.000016 0.001806 0.397097 9 C -0.038569 0.000026 -0.036316 0.000514 -0.003741 -0.036300 10 H 0.000026 0.000003 0.000132 -0.000007 0.000265 0.000135 11 C -0.036316 0.000132 -0.016844 0.000123 0.000321 0.096387 12 H 0.000514 -0.000007 0.000123 0.000000 -0.000005 -0.006564 13 H -0.003741 0.000265 0.000321 -0.000005 0.000002 -0.011840 14 C -0.036300 0.000135 0.096387 -0.006564 -0.011840 -0.016815 15 H 0.000513 -0.000007 -0.006554 -0.000048 -0.000245 0.000123 16 H -0.003743 0.000265 -0.011873 -0.000246 0.000523 0.000323 7 8 9 10 11 12 1 C -0.046162 -0.051618 -0.038569 0.000026 -0.036316 0.000514 2 H -0.002145 0.002196 0.000026 0.000003 0.000132 -0.000007 3 C 0.003063 0.000594 -0.036316 0.000132 -0.016844 0.000123 4 H -0.000058 -0.000016 0.000514 -0.000007 0.000123 0.000000 5 H -0.000016 0.001806 -0.003741 0.000265 0.000321 -0.000005 6 C 0.389719 0.397097 -0.036300 0.000135 0.096387 -0.006564 7 H 0.470994 -0.023613 0.000513 -0.000007 -0.006554 -0.000048 8 H -0.023613 0.469634 -0.003743 0.000265 -0.011873 -0.000246 9 C 0.000513 -0.003743 5.272793 0.405924 0.441304 -0.046163 10 H -0.000007 0.000265 0.405924 0.464273 -0.040922 -0.002147 11 C -0.006554 -0.011873 0.441304 -0.040922 5.304079 0.389710 12 H -0.000048 -0.000246 -0.046163 -0.002147 0.389710 0.471035 13 H -0.000245 0.000523 -0.051617 0.002195 0.397098 -0.023631 14 C 0.000123 0.000323 0.441264 -0.040956 -0.105864 0.003064 15 H 0.000000 -0.000005 -0.046162 -0.002145 0.003063 -0.000058 16 H -0.000005 0.000002 -0.051618 0.002196 0.000594 -0.000016 13 14 15 16 1 C -0.003741 -0.036300 0.000513 -0.003743 2 H 0.000265 0.000135 -0.000007 0.000265 3 C 0.000321 0.096387 -0.006554 -0.011873 4 H -0.000005 -0.006564 -0.000048 -0.000246 5 H 0.000002 -0.011840 -0.000245 0.000523 6 C -0.011840 -0.016815 0.000123 0.000323 7 H -0.000245 0.000123 0.000000 -0.000005 8 H 0.000523 0.000323 -0.000005 0.000002 9 C -0.051617 0.441264 -0.046162 -0.051618 10 H 0.002195 -0.040956 -0.002145 0.002196 11 C 0.397098 -0.105864 0.003063 0.000594 12 H -0.023631 0.003064 -0.000058 -0.000016 13 H 0.469674 0.000585 -0.000016 0.001806 14 C 0.000585 5.304050 0.389719 0.397097 15 H -0.000016 0.389719 0.470994 -0.023613 16 H 0.001806 0.397097 -0.023613 0.469634 Mulliken charges: 1 1 C -0.248108 2 H 0.210770 3 C -0.414439 4 H 0.214440 5 H 0.218627 6 C -0.414408 7 H 0.214443 8 H 0.218676 9 C -0.248108 10 H 0.210770 11 C -0.414439 12 H 0.214440 13 H 0.218627 14 C -0.414408 15 H 0.214443 16 H 0.218676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037338 3 C 0.018627 6 C 0.018711 9 C -0.037338 11 C 0.018627 14 C 0.018711 Electronic spatial extent (au): = 594.6817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8645 YY= -42.7037 ZZ= -36.6341 XY= 2.9556 XZ= 0.7010 YZ= -1.8407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8696 YY= -3.9696 ZZ= 2.1000 XY= 2.9556 XZ= 0.7010 YZ= -1.8407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.5327 YYYY= -413.7012 ZZZZ= -90.3584 XXXY= 17.9550 XXXZ= 16.4060 YYYX= 30.7725 YYYZ= -8.6295 ZZZX= 14.1282 ZZZY= 1.7737 XXYY= -122.9430 XXZZ= -70.8752 YYZZ= -77.1928 XXYZ= -3.0483 YYXZ= 6.2810 ZZXY= 4.4535 N-N= 2.277187676211D+02 E-N=-9.937106407906D+02 KE= 2.311159835580D+02 Symmetry AG KE= 1.142071760828D+02 Symmetry AU KE= 1.169088074752D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055071 0.000085718 -0.000028462 2 1 0.000018935 -0.000002392 -0.000010145 3 6 0.004247938 -0.010063877 -0.002706365 4 1 0.000002383 -0.000033743 0.000029676 5 1 -0.000020366 -0.000042335 -0.000006155 6 6 0.004200478 -0.010128868 -0.002743352 7 1 0.000050637 -0.000044864 0.000039176 8 1 0.000011841 0.000026632 0.000033326 9 6 0.000055071 -0.000085718 0.000028462 10 1 -0.000018935 0.000002392 0.000010145 11 6 -0.004247938 0.010063877 0.002706365 12 1 -0.000002383 0.000033743 -0.000029676 13 1 0.000020366 0.000042335 0.000006155 14 6 -0.004200478 0.010128868 0.002743352 15 1 -0.000050637 0.000044864 -0.000039176 16 1 -0.000011841 -0.000026632 -0.000033326 ------------------------------------------------------------------- Cartesian Forces: Max 0.010128868 RMS 0.003256013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011278115 RMS 0.001700365 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071904 RMS(Int)= 0.00014014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623071 1.301287 -0.288353 2 1 0 -0.882496 1.594243 -1.290673 3 6 0 0.683581 1.477891 0.123239 4 1 0 1.348022 2.098222 -0.449347 5 1 0 0.931853 1.386619 1.163033 6 6 0 -1.505234 0.492801 0.401583 7 1 0 -2.508895 0.362501 0.041194 8 1 0 -1.379583 0.345327 1.456802 9 6 0 0.623128 -1.301261 0.288346 10 1 0 0.882641 -1.594178 1.290654 11 6 0 -0.683247 -1.478926 -0.123606 12 1 0 -1.347388 -2.099778 0.448763 13 1 0 -0.931484 -1.387640 -1.163408 14 6 0 1.504759 -0.491830 -0.401198 15 1 0 2.508273 -0.360941 -0.040612 16 1 0 1.379142 -0.344339 -1.456418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.381280 2.113121 0.000000 4 H 2.132190 2.436603 1.074312 0.000000 5 H 2.128754 3.058700 1.072914 1.810897 0.000000 6 C 1.381258 2.112985 2.416358 3.382681 2.705201 7 H 2.132194 2.436437 3.382710 4.257836 3.761129 8 H 2.128787 3.058676 2.705131 3.761100 2.552122 9 C 2.942592 3.625486 2.784709 3.553330 2.843429 10 H 3.625486 4.465981 3.292429 4.108285 2.983933 11 C 2.785740 3.293343 3.266790 4.126518 3.532044 12 H 3.554605 4.109447 4.126804 5.069027 4.226119 13 H 2.844498 2.984999 3.532019 4.225786 4.071961 14 C 2.784899 3.292697 2.197537 2.595237 2.510699 15 H 3.553828 4.108858 2.595698 2.749678 2.643449 16 H 2.842766 2.983384 2.509909 2.642208 3.171405 6 7 8 9 10 6 C 0.000000 7 H 1.074334 0.000000 8 H 1.072857 1.810963 0.000000 9 C 2.785930 3.555103 2.843835 0.000000 10 H 3.293611 4.110019 2.984450 1.075997 0.000000 11 C 2.199817 2.598269 2.512065 1.381262 2.113154 12 H 2.597808 2.752822 2.644942 2.132204 2.436686 13 H 2.512856 2.646183 3.173243 2.128819 3.058779 14 C 3.267111 4.127349 3.531632 1.381276 2.112952 15 H 4.127063 5.069717 4.225693 2.132179 2.436355 16 H 3.531657 4.226026 4.071002 2.128722 3.058597 11 12 13 14 15 11 C 0.000000 12 H 1.074312 0.000000 13 H 1.072914 1.810860 0.000000 14 C 2.416358 3.382702 2.705314 0.000000 15 H 3.382688 4.257835 3.761212 1.074334 0.000000 16 H 2.705018 3.761017 2.552122 1.072857 1.811000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CI [X(C6H10)] New FWG=C01 [X(C6H10)] 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 -1.439449 0.000737 -0.304467 2 1 0 -1.803172 0.000839 -1.317124 3 6 0 -1.068459 1.208643 0.253444 4 1 0 -1.355908 2.129582 -0.219198 5 1 0 -0.893597 1.276541 1.309833 6 6 0 -1.070900 -1.207714 0.253826 7 1 0 -1.360309 -2.128251 -0.218453 8 1 0 -0.895247 -1.275580 1.310028 9 6 0 1.439449 -0.000654 0.304467 10 1 0 1.803172 -0.000659 1.317124 11 6 0 1.069543 -1.208701 -0.253813 12 1 0 1.357592 -2.129557 0.218628 13 1 0 0.894683 -1.276561 -1.310204 14 6 0 1.069815 1.207657 -0.253458 15 1 0 1.358625 2.128279 0.219024 16 1 0 0.894161 1.275561 -1.309657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609330 3.6678867 2.3312966 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 227.7581580413 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\OPTIMIZE CHAIR FINAL\part d\chair_guess_ts_derivative_Ci_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.838479 -0.045704 0.035417 -0.541858 Ang= -66.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615241140 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 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 -0.000360388 0.000093738 0.000010604 2 1 0.000012547 -0.000008181 -0.000010816 3 6 0.004448580 -0.010182097 -0.002661185 4 1 -0.000011966 0.000006590 0.000049552 5 1 -0.000041601 0.000039301 0.000011571 6 6 0.004241067 -0.009890724 -0.002798522 7 1 0.000055838 -0.000059915 0.000026655 8 1 0.000020876 0.000014620 0.000026620 9 6 -0.000142732 -0.000320474 0.000053250 10 1 -0.000027172 0.000001635 0.000012691 11 6 -0.004034399 0.009940167 0.002729298 12 1 -0.000007574 0.000048815 -0.000017168 13 1 0.000018674 0.000057685 0.000011915 14 6 -0.004168795 0.010351808 0.002668778 15 1 -0.000034185 0.000005571 -0.000059319 16 1 0.000031229 -0.000098538 -0.000053925 ------------------------------------------------------------------- Cartesian Forces: Max 0.010351808 RMS 0.003255415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011200181 RMS 0.001682803 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071904 RMS(Int)= 0.00014014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623128 1.301261 -0.288346 2 1 0 -0.882641 1.594178 -1.290654 3 6 0 0.683247 1.478926 0.123606 4 1 0 1.347388 2.099778 -0.448763 5 1 0 0.931484 1.387640 1.163408 6 6 0 -1.504759 0.491830 0.401198 7 1 0 -2.508273 0.360941 0.040612 8 1 0 -1.379142 0.344339 1.456418 9 6 0 0.623071 -1.301287 0.288353 10 1 0 0.882496 -1.594243 1.290673 11 6 0 -0.683581 -1.477891 -0.123239 12 1 0 -1.348022 -2.098222 0.449347 13 1 0 -0.931853 -1.386619 -1.163033 14 6 0 1.505234 -0.492801 -0.401583 15 1 0 2.508895 -0.362501 -0.041194 16 1 0 1.379583 -0.345327 -1.456802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.381262 2.113154 0.000000 4 H 2.132204 2.436686 1.074312 0.000000 5 H 2.128819 3.058779 1.072914 1.810860 0.000000 6 C 1.381276 2.112952 2.416358 3.382702 2.705314 7 H 2.132179 2.436355 3.382688 4.257835 3.761212 8 H 2.128722 3.058597 2.705018 3.761017 2.552122 9 C 2.942592 3.625486 2.785740 3.554605 2.844498 10 H 3.625486 4.465981 3.293343 4.109447 2.984999 11 C 2.784709 3.292429 3.266790 4.126804 3.532019 12 H 3.553330 4.108285 4.126518 5.069027 4.225786 13 H 2.843429 2.983933 3.532044 4.226119 4.071961 14 C 2.785930 3.293611 2.199817 2.597808 2.512856 15 H 3.555103 4.110019 2.598269 2.752822 2.646183 16 H 2.843835 2.984450 2.512065 2.644942 3.173243 6 7 8 9 10 6 C 0.000000 7 H 1.074334 0.000000 8 H 1.072857 1.811000 0.000000 9 C 2.784899 3.553828 2.842766 0.000000 10 H 3.292697 4.108858 2.983384 1.075997 0.000000 11 C 2.197537 2.595698 2.509909 1.381280 2.113121 12 H 2.595237 2.749678 2.642208 2.132190 2.436603 13 H 2.510699 2.643449 3.171405 2.128754 3.058700 14 C 3.267111 4.127063 3.531657 1.381258 2.112985 15 H 4.127349 5.069717 4.226026 2.132194 2.436437 16 H 3.531632 4.225693 4.071002 2.128787 3.058676 11 12 13 14 15 11 C 0.000000 12 H 1.074312 0.000000 13 H 1.072914 1.810897 0.000000 14 C 2.416358 3.382681 2.705201 0.000000 15 H 3.382710 4.257836 3.761129 1.074334 0.000000 16 H 2.705131 3.761100 2.552122 1.072857 1.810963 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 -1.439449 0.000654 -0.304467 2 1 0 -1.803172 0.000659 -1.317124 3 6 0 -1.069543 1.208701 0.253813 4 1 0 -1.357592 2.129557 -0.218628 5 1 0 -0.894683 1.276561 1.310204 6 6 0 -1.069815 -1.207657 0.253458 7 1 0 -1.358625 -2.128279 -0.219024 8 1 0 -0.894161 -1.275561 1.309657 9 6 0 1.439449 -0.000737 0.304467 10 1 0 1.803172 -0.000839 1.317124 11 6 0 1.068459 -1.208643 -0.253444 12 1 0 1.355908 -2.129582 0.219198 13 1 0 0.893597 -1.276541 -1.309833 14 6 0 1.070900 1.207714 -0.253826 15 1 0 1.360309 2.128251 0.218453 16 1 0 0.895247 1.275580 -1.310028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609330 3.6678867 2.3312966 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 227.7581580413 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\OPTIMIZE CHAIR FINAL\part d\chair_guess_ts_derivative_Ci_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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=4724521. 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) = -231.615241140 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 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 0.000142729 0.000320474 -0.000053253 2 1 0.000027172 -0.000001636 -0.000012686 3 6 0.004034394 -0.009940168 -0.002729300 4 1 0.000007577 -0.000048815 0.000017167 5 1 -0.000018674 -0.000057681 -0.000011914 6 6 0.004168801 -0.010351799 -0.002668780 7 1 0.000034182 -0.000005570 0.000059320 8 1 -0.000031230 0.000098534 0.000053926 9 6 0.000360386 -0.000093740 -0.000010600 10 1 -0.000012549 0.000008182 0.000010812 11 6 -0.004448570 0.010182095 0.002661185 12 1 0.000011965 -0.000006593 -0.000049552 13 1 0.000041598 -0.000039299 -0.000011572 14 6 -0.004241071 0.009890721 0.002798525 15 1 -0.000055836 0.000059916 -0.000026655 16 1 -0.000020874 -0.000014622 -0.000026621 ------------------------------------------------------------------- Cartesian Forces: Max 0.010351799 RMS 0.003255414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011200176 RMS 0.001682802 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04999 0.00791 0.01524 0.01791 0.02378 Eigenvalues --- 0.02414 0.03564 0.04674 0.06021 0.06104 Eigenvalues --- 0.06211 0.06349 0.06739 0.07183 0.07291 Eigenvalues --- 0.07920 0.07991 0.07995 0.08308 0.08367 Eigenvalues --- 0.08962 0.09375 0.11170 0.13942 0.15176 Eigenvalues --- 0.15476 0.16915 0.22055 0.36482 0.36482 Eigenvalues --- 0.36688 0.36688 0.36690 0.36691 0.36864 Eigenvalues --- 0.36865 0.36871 0.36872 0.44555 0.48165 Eigenvalues --- 0.48871 0.48889 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 -0.62217 0.60970 -0.11286 -0.11282 0.11110 A12 R2 R12 R11 R3 1 0.11106 -0.09015 -0.09014 0.08973 0.08972 RFO step: Lambda0=3.940399325D-07 Lambda=-6.92975467D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03290711 RMS(Int)= 0.00119865 Iteration 2 RMS(Cart)= 0.00159053 RMS(Int)= 0.00018900 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 0.00014 0.00014 2.03348 R2 2.61022 0.00000 0.00000 0.00202 0.00202 2.61224 R3 2.61022 0.00002 0.00000 0.00333 0.00333 2.61354 R4 2.03016 -0.00003 0.00000 0.00050 0.00050 2.03066 R5 2.02751 -0.00001 0.00000 0.00013 0.00013 2.02764 R6 4.15740 -0.01128 0.00000 -0.21003 -0.21002 3.94737 R7 2.03020 -0.00005 0.00000 0.00048 0.00048 2.03068 R8 2.02741 0.00003 0.00000 0.00024 0.00024 2.02765 R9 4.15740 -0.01128 0.00000 -0.20438 -0.20439 3.95301 R10 2.03334 0.00000 0.00000 0.00014 0.00014 2.03348 R11 2.61022 0.00000 0.00000 0.00330 0.00330 2.61352 R12 2.61022 0.00002 0.00000 0.00205 0.00205 2.61226 R13 2.03016 -0.00003 0.00000 0.00052 0.00052 2.03067 R14 2.02751 -0.00001 0.00000 0.00018 0.00018 2.02769 R15 2.03020 -0.00005 0.00000 0.00047 0.00047 2.03066 R16 2.02741 0.00003 0.00000 0.00019 0.00019 2.02760 A1 2.06108 -0.00001 0.00000 0.00283 0.00276 2.06384 A2 2.06081 0.00003 0.00000 0.00314 0.00307 2.06388 A3 2.12958 -0.00003 0.00000 -0.01519 -0.01576 2.11382 A4 2.09451 0.00000 0.00000 -0.00737 -0.00761 2.08689 A5 2.09077 0.00001 0.00000 -0.00577 -0.00634 2.08444 A6 1.73893 0.00000 0.00000 0.01960 0.01983 1.75876 A7 2.00700 0.00001 0.00000 -0.00621 -0.00648 2.00052 A8 1.73100 0.00000 0.00000 0.00770 0.00764 1.73864 A9 1.63946 -0.00002 0.00000 0.01559 0.01560 1.65506 A10 2.09447 0.00001 0.00000 -0.00709 -0.00734 2.08713 A11 2.09080 0.00000 0.00000 -0.00639 -0.00696 2.08384 A12 1.73876 0.00002 0.00000 0.01878 0.01899 1.75775 A13 2.00723 0.00000 0.00000 -0.00656 -0.00687 2.00036 A14 1.73150 -0.00004 0.00000 0.00843 0.00837 1.73987 A15 1.63865 0.00001 0.00000 0.01728 0.01731 1.65595 A16 2.06108 -0.00001 0.00000 0.00299 0.00292 2.06400 A17 2.06081 0.00003 0.00000 0.00298 0.00291 2.06373 A18 2.12958 -0.00003 0.00000 -0.01519 -0.01576 2.11382 A19 1.73893 0.00000 0.00000 0.01866 0.01888 1.75781 A20 1.73100 0.00000 0.00000 0.00863 0.00856 1.73957 A21 1.63946 -0.00002 0.00000 0.01693 0.01695 1.65642 A22 2.09451 0.00000 0.00000 -0.00711 -0.00736 2.08715 A23 2.09077 0.00001 0.00000 -0.00637 -0.00694 2.08384 A24 2.00700 0.00001 0.00000 -0.00646 -0.00677 2.00023 A25 1.73876 0.00002 0.00000 0.01971 0.01994 1.75870 A26 1.73150 -0.00004 0.00000 0.00751 0.00745 1.73895 A27 1.63865 0.00001 0.00000 0.01593 0.01595 1.65459 A28 2.09447 0.00001 0.00000 -0.00735 -0.00759 2.08687 A29 2.09080 0.00000 0.00000 -0.00579 -0.00636 2.08444 A30 2.00723 0.00000 0.00000 -0.00631 -0.00659 2.00064 D1 0.25094 -0.00001 0.00000 0.02663 0.02655 0.27750 D2 2.92535 0.00003 0.00000 -0.02177 -0.02172 2.90363 D3 -1.60872 0.00000 0.00000 0.00711 0.00712 -1.60160 D4 3.11936 -0.00002 0.00000 -0.01163 -0.01161 3.10775 D5 -0.48942 0.00001 0.00000 -0.06002 -0.05988 -0.54930 D6 1.25969 -0.00002 0.00000 -0.03114 -0.03104 1.22865 D7 -0.25129 0.00001 0.00000 -0.02608 -0.02600 -0.27729 D8 -2.92628 0.00001 0.00000 0.02409 0.02402 -2.90226 D9 1.60886 -0.00002 0.00000 -0.00612 -0.00613 1.60273 D10 -3.11974 0.00003 0.00000 0.01222 0.01220 -3.10754 D11 0.48845 0.00003 0.00000 0.06238 0.06223 0.55068 D12 -1.25960 0.00001 0.00000 0.03217 0.03208 -1.22752 D13 -0.95917 -0.00002 0.00000 -0.00457 -0.00444 -0.96361 D14 -3.10196 -0.00003 0.00000 -0.00504 -0.00500 -3.10696 D15 1.15457 -0.00002 0.00000 -0.00315 -0.00301 1.15157 D16 -3.10190 -0.00002 0.00000 -0.00503 -0.00500 -3.10690 D17 1.03849 -0.00002 0.00000 -0.00550 -0.00556 1.03294 D18 -0.98816 -0.00002 0.00000 -0.00361 -0.00356 -0.99172 D19 1.15477 -0.00002 0.00000 -0.00320 -0.00307 1.15170 D20 -0.98802 -0.00002 0.00000 -0.00367 -0.00363 -0.99165 D21 -3.01467 -0.00002 0.00000 -0.00179 -0.00163 -3.01630 D22 0.95917 0.00002 0.00000 0.00276 0.00263 0.96180 D23 3.10190 0.00002 0.00000 0.00350 0.00346 3.10536 D24 -1.15477 0.00002 0.00000 0.00184 0.00171 -1.15306 D25 3.10196 0.00003 0.00000 0.00351 0.00346 3.10542 D26 -1.03849 0.00002 0.00000 0.00425 0.00430 -1.03420 D27 0.98802 0.00002 0.00000 0.00259 0.00255 0.99057 D28 -1.15457 0.00002 0.00000 0.00179 0.00165 -1.15292 D29 0.98816 0.00002 0.00000 0.00253 0.00248 0.99064 D30 3.01467 0.00002 0.00000 0.00087 0.00074 3.01541 D31 1.60872 0.00000 0.00000 -0.00604 -0.00605 1.60268 D32 -0.25094 0.00001 0.00000 -0.02615 -0.02607 -0.27702 D33 -2.92535 -0.00003 0.00000 0.02369 0.02363 -2.90172 D34 -1.25969 0.00002 0.00000 0.03223 0.03214 -1.22755 D35 -3.11936 0.00002 0.00000 0.01212 0.01211 -3.10725 D36 0.48942 -0.00001 0.00000 0.06197 0.06181 0.55123 D37 -1.60886 0.00002 0.00000 0.00719 0.00720 -1.60166 D38 0.25129 -0.00001 0.00000 0.02655 0.02648 0.27776 D39 2.92628 -0.00001 0.00000 -0.02217 -0.02211 2.90417 D40 1.25960 -0.00001 0.00000 -0.03109 -0.03098 1.22862 D41 3.11974 -0.00003 0.00000 -0.01172 -0.01170 3.10804 D42 -0.48845 -0.00003 0.00000 -0.06044 -0.06029 -0.54874 Item Value Threshold Converged? Maximum Force 0.011278 0.000450 NO RMS Force 0.001700 0.000300 NO Maximum Displacement 0.097918 0.001800 NO RMS Displacement 0.034375 0.001200 NO Predicted change in Energy=-3.484722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612475 1.277358 -0.293649 2 1 0 -0.873257 1.575193 -1.294259 3 6 0 0.700356 1.427194 0.112417 4 1 0 1.362449 2.055438 -0.454736 5 1 0 0.941934 1.349130 1.154930 6 6 0 -1.481285 0.445774 0.389286 7 1 0 -2.487922 0.323186 0.033766 8 1 0 -1.361962 0.314250 1.447475 9 6 0 0.613287 -1.276993 0.293546 10 1 0 0.875057 -1.574384 1.294029 11 6 0 -0.700126 -1.428819 -0.112202 12 1 0 -1.361408 -2.057614 0.455301 13 1 0 -0.941350 -1.352770 -1.154973 14 6 0 1.480186 -0.444540 -0.389391 15 1 0 2.486863 -0.321019 -0.034330 16 1 0 1.359653 -0.311383 -1.447212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076073 0.000000 3 C 1.382340 2.115869 0.000000 4 H 2.128774 2.435942 1.074579 0.000000 5 H 2.125963 3.056886 1.072981 1.807409 0.000000 6 C 1.383027 2.116508 2.408194 3.374939 2.697083 7 H 2.129542 2.436866 3.374928 4.250257 3.751464 8 H 2.126223 3.057109 2.697069 3.751341 2.542538 9 C 2.893440 3.586906 2.711644 3.496607 2.783256 10 H 3.586908 4.435727 3.230510 4.058489 2.927585 11 C 2.713669 3.232850 3.188826 4.063445 3.466841 12 H 3.499124 4.061593 4.063536 5.016449 4.171423 13 H 2.787044 2.932065 3.468382 4.172973 4.022770 14 C 2.711702 3.230604 2.088859 2.503602 2.427323 15 H 3.496848 4.058749 2.503875 2.662442 2.567205 16 H 2.782822 2.927192 2.426884 2.566488 3.114954 6 7 8 9 10 6 C 0.000000 7 H 1.074588 0.000000 8 H 1.072987 1.807329 0.000000 9 C 2.713729 3.499364 2.786613 0.000000 10 H 3.232947 4.061854 2.931678 1.076073 0.000000 11 C 2.091841 2.507397 2.430824 1.383017 2.116572 12 H 2.507126 2.667383 2.571021 2.129543 2.436955 13 H 2.431261 2.571734 3.119071 2.126227 3.057132 14 C 3.188935 4.063785 3.468090 1.382351 2.115805 15 H 4.063695 5.016784 4.172861 2.128773 2.435853 16 H 3.466546 4.171308 4.022166 2.125959 3.056862 11 12 13 14 15 11 C 0.000000 12 H 1.074587 0.000000 13 H 1.073007 1.807273 0.000000 14 C 2.408194 3.374932 2.697190 0.000000 15 H 3.374934 4.250257 3.751399 1.074580 0.000000 16 H 2.696962 3.751407 2.542539 1.072960 1.807465 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 -1.417578 0.000814 -0.288915 2 1 0 -1.800979 0.001404 -1.294368 3 6 0 -1.011903 1.204105 0.257330 4 1 0 -1.314572 2.125458 -0.205508 5 1 0 -0.836502 1.271054 1.313758 6 6 0 -1.014140 -1.204088 0.257174 7 1 0 -1.318386 -2.124798 -0.205934 8 1 0 -0.840264 -1.271481 1.313832 9 6 0 1.417578 0.000096 0.288915 10 1 0 1.800982 0.000597 1.294367 11 6 0 1.013480 -1.204571 -0.257176 12 1 0 1.316986 -2.125455 0.206065 13 1 0 0.840060 -1.271993 -1.313928 14 6 0 1.012563 1.203623 -0.257328 15 1 0 1.315973 2.124801 0.205377 16 1 0 0.836702 1.270544 -1.313660 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5951218 3.9016148 2.4276426 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 230.5944584894 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\OPTIMIZE CHAIR FINAL\part d\chair_guess_ts_derivative_Ci_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000006 -0.006512 -0.000125 Ang= -0.75 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=4724521. 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) = -231.618533322 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001951074 0.002403822 -0.000671001 2 1 0.000047970 -0.000129791 0.000093196 3 6 0.004378152 -0.005147343 -0.001112497 4 1 0.000226876 0.000649521 0.000240768 5 1 -0.000143375 0.001088016 0.000443892 6 6 0.001270535 -0.006253328 -0.001090680 7 1 -0.000522121 0.000232188 0.000272548 8 1 -0.000545922 0.000693808 0.000470561 9 6 0.000693454 -0.002970534 0.000830729 10 1 -0.000096737 0.000107849 -0.000086977 11 6 -0.003610453 0.005179913 0.001371086 12 1 -0.000209800 -0.000582220 -0.000176152 13 1 0.000062162 -0.000876197 -0.000392786 14 6 -0.000808895 0.006774757 0.000676131 15 1 0.000569310 -0.000270357 -0.000345291 16 1 0.000639918 -0.000900103 -0.000523526 ------------------------------------------------------------------- Cartesian Forces: Max 0.006774757 RMS 0.002063248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003699812 RMS 0.000827470 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04982 0.00816 0.01451 0.01854 0.02389 Eigenvalues --- 0.02438 0.03561 0.04609 0.06030 0.06150 Eigenvalues --- 0.06267 0.06329 0.06900 0.07165 0.07304 Eigenvalues --- 0.07842 0.07999 0.08008 0.08430 0.08450 Eigenvalues --- 0.09093 0.09406 0.11327 0.14188 0.14971 Eigenvalues --- 0.15311 0.16926 0.22066 0.36482 0.36483 Eigenvalues --- 0.36688 0.36689 0.36690 0.36694 0.36865 Eigenvalues --- 0.36865 0.36872 0.36872 0.44423 0.48018 Eigenvalues --- 0.48871 0.49012 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 0.62174 -0.61159 0.11261 0.11259 -0.11053 A12 R2 R12 R11 R3 1 -0.11050 0.09038 0.09037 -0.08972 -0.08972 RFO step: Lambda0=7.089730927D-09 Lambda=-1.61093817D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01990580 RMS(Int)= 0.00037280 Iteration 2 RMS(Cart)= 0.00027105 RMS(Int)= 0.00026416 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00026416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03348 -0.00013 0.00000 -0.00057 -0.00057 2.03291 R2 2.61224 0.00296 0.00000 0.01196 0.01195 2.62420 R3 2.61354 0.00218 0.00000 0.01082 0.01082 2.62436 R4 2.03066 0.00039 0.00000 0.00235 0.00235 2.03301 R5 2.02764 0.00032 0.00000 0.00165 0.00165 2.02929 R6 3.94737 -0.00345 0.00000 -0.14488 -0.14488 3.80249 R7 2.03068 0.00037 0.00000 0.00229 0.00229 2.03297 R8 2.02765 0.00032 0.00000 0.00169 0.00169 2.02934 R9 3.95301 -0.00370 0.00000 -0.14717 -0.14717 3.80583 R10 2.03348 -0.00013 0.00000 -0.00057 -0.00057 2.03291 R11 2.61352 0.00218 0.00000 0.01084 0.01084 2.62437 R12 2.61226 0.00296 0.00000 0.01193 0.01193 2.62420 R13 2.03067 0.00038 0.00000 0.00229 0.00229 2.03297 R14 2.02769 0.00031 0.00000 0.00165 0.00165 2.02934 R15 2.03066 0.00039 0.00000 0.00235 0.00235 2.03301 R16 2.02760 0.00033 0.00000 0.00169 0.00169 2.02929 A1 2.06384 -0.00009 0.00000 -0.00119 -0.00128 2.06256 A2 2.06388 -0.00013 0.00000 -0.00165 -0.00173 2.06215 A3 2.11382 0.00016 0.00000 -0.00875 -0.00943 2.10439 A4 2.08689 0.00011 0.00000 -0.00605 -0.00646 2.08043 A5 2.08444 -0.00027 0.00000 -0.00947 -0.01029 2.07415 A6 1.75876 -0.00006 0.00000 0.01935 0.01948 1.77824 A7 2.00052 -0.00027 0.00000 -0.01284 -0.01341 1.98711 A8 1.73864 0.00026 0.00000 0.01277 0.01273 1.75137 A9 1.65506 0.00067 0.00000 0.02501 0.02509 1.68015 A10 2.08713 0.00004 0.00000 -0.00654 -0.00694 2.08019 A11 2.08384 -0.00019 0.00000 -0.00891 -0.00971 2.07413 A12 1.75775 0.00012 0.00000 0.01983 0.01996 1.77771 A13 2.00036 -0.00022 0.00000 -0.01241 -0.01294 1.98742 A14 1.73987 0.00018 0.00000 0.01193 0.01190 1.75178 A15 1.65595 0.00046 0.00000 0.02421 0.02427 1.68023 A16 2.06400 -0.00014 0.00000 -0.00176 -0.00184 2.06216 A17 2.06373 -0.00008 0.00000 -0.00108 -0.00117 2.06255 A18 2.11382 0.00016 0.00000 -0.00875 -0.00943 2.10439 A19 1.75781 0.00010 0.00000 0.01975 0.01989 1.77770 A20 1.73957 0.00020 0.00000 0.01220 0.01217 1.75173 A21 1.65642 0.00044 0.00000 0.02378 0.02383 1.68025 A22 2.08715 0.00003 0.00000 -0.00657 -0.00697 2.08018 A23 2.08384 -0.00018 0.00000 -0.00888 -0.00967 2.07417 A24 2.00023 -0.00022 0.00000 -0.01230 -0.01282 1.98741 A25 1.75870 -0.00005 0.00000 0.01943 0.01955 1.77825 A26 1.73895 0.00024 0.00000 0.01250 0.01246 1.75141 A27 1.65459 0.00069 0.00000 0.02545 0.02553 1.68012 A28 2.08687 0.00011 0.00000 -0.00603 -0.00643 2.08044 A29 2.08444 -0.00027 0.00000 -0.00950 -0.01033 2.07411 A30 2.00064 -0.00027 0.00000 -0.01295 -0.01352 1.98712 D1 0.27750 0.00047 0.00000 0.03344 0.03330 0.31080 D2 2.90363 -0.00053 0.00000 -0.03115 -0.03098 2.87266 D3 -1.60160 0.00015 0.00000 0.00758 0.00755 -1.59405 D4 3.10775 0.00021 0.00000 -0.00894 -0.00900 3.09875 D5 -0.54930 -0.00078 0.00000 -0.07353 -0.07328 -0.62258 D6 1.22865 -0.00010 0.00000 -0.03480 -0.03475 1.19390 D7 -0.27729 -0.00041 0.00000 -0.03302 -0.03288 -0.31017 D8 -2.90226 0.00046 0.00000 0.03019 0.03003 -2.87223 D9 1.60273 -0.00010 0.00000 -0.00804 -0.00800 1.59472 D10 -3.10754 -0.00016 0.00000 0.00928 0.00933 -3.09820 D11 0.55068 0.00071 0.00000 0.07249 0.07225 0.62292 D12 -1.22752 0.00014 0.00000 0.03426 0.03421 -1.19331 D13 -0.96361 0.00024 0.00000 0.00530 0.00540 -0.95822 D14 -3.10696 0.00005 0.00000 0.00124 0.00128 -3.10569 D15 1.15157 0.00013 0.00000 0.00651 0.00665 1.15822 D16 -3.10690 0.00006 0.00000 0.00121 0.00124 -3.10566 D17 1.03294 -0.00013 0.00000 -0.00285 -0.00287 1.03006 D18 -0.99172 -0.00005 0.00000 0.00242 0.00250 -0.98922 D19 1.15170 0.00013 0.00000 0.00643 0.00656 1.15826 D20 -0.99165 -0.00005 0.00000 0.00236 0.00244 -0.98921 D21 -3.01630 0.00003 0.00000 0.00764 0.00781 -3.00849 D22 0.96180 -0.00015 0.00000 -0.00425 -0.00434 0.95746 D23 3.10536 -0.00001 0.00000 -0.00076 -0.00079 3.10457 D24 -1.15306 -0.00010 0.00000 -0.00575 -0.00588 -1.15893 D25 3.10542 -0.00001 0.00000 -0.00079 -0.00082 3.10460 D26 -1.03420 0.00012 0.00000 0.00269 0.00273 -1.03147 D27 0.99057 0.00004 0.00000 -0.00229 -0.00236 0.98821 D28 -1.15292 -0.00010 0.00000 -0.00583 -0.00597 -1.15889 D29 0.99064 0.00003 0.00000 -0.00235 -0.00242 0.98822 D30 3.01541 -0.00005 0.00000 -0.00733 -0.00751 3.00790 D31 1.60268 -0.00009 0.00000 -0.00798 -0.00795 1.59473 D32 -0.27702 -0.00042 0.00000 -0.03322 -0.03308 -0.31010 D33 -2.90172 0.00044 0.00000 0.02969 0.02954 -2.87219 D34 -1.22755 0.00015 0.00000 0.03430 0.03425 -1.19330 D35 -3.10725 -0.00017 0.00000 0.00906 0.00911 -3.09813 D36 0.55123 0.00068 0.00000 0.07197 0.07173 0.62296 D37 -1.60166 0.00016 0.00000 0.00764 0.00761 -1.59405 D38 0.27776 0.00046 0.00000 0.03324 0.03310 0.31086 D39 2.90417 -0.00055 0.00000 -0.03165 -0.03147 2.87269 D40 1.22862 -0.00009 0.00000 -0.03475 -0.03471 1.19391 D41 3.10804 0.00020 0.00000 -0.00916 -0.00922 3.09882 D42 -0.54874 -0.00081 0.00000 -0.07404 -0.07380 -0.62254 Item Value Threshold Converged? Maximum Force 0.003700 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.067693 0.001800 NO RMS Displacement 0.019878 0.001200 NO Predicted change in Energy=-8.693474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608198 1.267481 -0.292513 2 1 0 -0.870471 1.567700 -1.291694 3 6 0 0.716789 1.393655 0.103574 4 1 0 1.373833 2.034003 -0.458246 5 1 0 0.951847 1.341042 1.150065 6 6 0 -1.468202 0.409952 0.381039 7 1 0 -2.479243 0.299024 0.030561 8 1 0 -1.362152 0.299604 1.443958 9 6 0 0.608482 -1.267352 0.292477 10 1 0 0.870694 -1.567602 1.291665 11 6 0 -0.716529 -1.394551 -0.103511 12 1 0 -1.372945 -2.035048 0.458832 13 1 0 -0.951717 -1.342428 -1.150025 14 6 0 1.467693 -0.409168 -0.381071 15 1 0 2.478918 -0.297727 -0.031218 16 1 0 1.361201 -0.298586 -1.443894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075770 0.000000 3 C 1.388666 2.120485 0.000000 4 H 2.131542 2.439052 1.075823 0.000000 5 H 2.126072 3.055226 1.073855 1.801370 0.000000 6 C 1.388753 2.120307 2.412228 3.379217 2.704620 7 H 2.131454 2.438452 3.379078 4.253855 3.756524 8 H 2.126162 3.055096 2.704731 3.756612 2.554517 9 C 2.871916 3.568532 2.669902 3.471066 2.767143 10 H 3.568534 4.419900 3.194415 4.035703 2.913219 11 C 2.670931 3.195373 3.141875 4.031183 3.440698 12 H 3.472183 4.036907 4.031030 4.994297 4.156976 13 H 2.768566 2.914708 3.441159 4.157768 4.014348 14 C 2.669891 3.194409 2.012190 2.446192 2.381955 15 H 3.471085 4.035718 2.446230 2.615441 2.532378 16 H 2.767088 2.913168 2.381932 2.532318 3.095896 6 7 8 9 10 6 C 0.000000 7 H 1.075799 0.000000 8 H 1.073881 1.801551 0.000000 9 C 2.670920 3.472201 2.768512 0.000000 10 H 3.195371 4.036924 2.914661 1.075770 0.000000 11 C 2.013960 2.448128 2.383621 1.388755 2.120315 12 H 2.448092 2.618245 2.534007 2.131451 2.438448 13 H 2.383643 2.534065 3.097334 2.126187 3.055116 14 C 3.141855 4.031039 3.441091 1.388664 2.120476 15 H 4.031194 4.994325 4.157735 2.131544 2.439054 16 H 3.440630 4.156942 4.014246 2.126047 3.055205 11 12 13 14 15 11 C 0.000000 12 H 1.075800 0.000000 13 H 1.073882 1.801548 0.000000 14 C 2.412228 3.379074 2.704776 0.000000 15 H 3.379220 4.253855 3.756646 1.075821 0.000000 16 H 2.704576 3.756491 2.554518 1.073854 1.801372 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 -1.409249 0.000047 -0.275668 2 1 0 -1.804107 -0.000025 -1.276352 3 6 0 -0.972827 1.205970 0.256947 4 1 0 -1.292834 2.126980 -0.197730 5 1 0 -0.814131 1.276994 1.316634 6 6 0 -0.973560 -1.206258 0.256911 7 1 0 -1.293868 -2.126875 -0.198292 8 1 0 -0.815220 -1.277523 1.316661 9 6 0 1.409249 0.000259 0.275667 10 1 0 1.804109 0.000263 1.276351 11 6 0 0.973751 -1.206116 -0.256912 12 1 0 1.294160 -2.126677 0.198339 13 1 0 0.815448 -1.277455 -1.316663 14 6 0 0.972635 1.206112 -0.256946 15 1 0 1.292544 2.127177 0.197684 16 1 0 0.813902 1.277062 -1.316631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925428 4.0583961 2.4802342 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 232.0617733782 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\OPTIMIZE CHAIR FINAL\part d\chair_guess_ts_derivative_Ci_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000002 -0.004329 -0.000167 Ang= -0.50 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=4724635. 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) = -231.619284294 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0016 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 -0.001005062 0.001266225 -0.000740697 2 1 0.000028245 -0.000035121 -0.000144102 3 6 0.000435145 -0.000322091 0.000587583 4 1 -0.000337031 0.000457590 0.000014193 5 1 0.000000267 0.000531567 0.000357354 6 6 0.000251791 -0.000097268 0.000499452 7 1 -0.000123056 0.000489567 -0.000010720 8 1 -0.000297026 0.000292286 0.000351804 9 6 0.000446530 -0.001518061 0.000811621 10 1 0.000020007 0.000056963 0.000137981 11 6 -0.000018643 0.000204996 -0.000523775 12 1 0.000286956 -0.000418709 -0.000011621 13 1 -0.000044334 -0.000445445 -0.000306817 14 6 -0.000084906 0.000477151 -0.000637279 15 1 0.000119193 -0.000552630 0.000014978 16 1 0.000321925 -0.000387020 -0.000399955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518061 RMS 0.000475656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001464161 RMS 0.000328610 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04951 0.00832 0.01447 0.01964 0.02402 Eigenvalues --- 0.02484 0.03553 0.04527 0.06023 0.06160 Eigenvalues --- 0.06218 0.06405 0.07044 0.07097 0.07284 Eigenvalues --- 0.07744 0.08008 0.08017 0.08449 0.08552 Eigenvalues --- 0.09244 0.09592 0.11507 0.14511 0.14759 Eigenvalues --- 0.15118 0.16981 0.22075 0.36482 0.36483 Eigenvalues --- 0.36688 0.36689 0.36690 0.36693 0.36865 Eigenvalues --- 0.36866 0.36872 0.36875 0.44362 0.47944 Eigenvalues --- 0.48871 0.49004 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 0.62032 -0.61568 0.11241 0.11239 -0.10941 A12 R2 R12 R11 R3 1 -0.10939 0.09063 0.09062 -0.08970 -0.08969 RFO step: Lambda0=2.500384461D-07 Lambda=-8.29009203D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00493111 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00012 0.00000 0.00031 0.00031 2.03323 R2 2.62420 0.00066 0.00000 0.00068 0.00068 2.62488 R3 2.62436 0.00036 0.00000 0.00054 0.00054 2.62490 R4 2.03301 0.00006 0.00000 0.00007 0.00007 2.03308 R5 2.02929 0.00032 0.00000 0.00079 0.00079 2.03009 R6 3.80249 0.00146 0.00000 0.01771 0.01771 3.82020 R7 2.03297 0.00007 0.00000 0.00010 0.00010 2.03307 R8 2.02934 0.00029 0.00000 0.00072 0.00072 2.03006 R9 3.80583 0.00146 0.00000 0.01404 0.01404 3.81987 R10 2.03291 0.00012 0.00000 0.00031 0.00031 2.03323 R11 2.62437 0.00036 0.00000 0.00053 0.00053 2.62490 R12 2.62420 0.00066 0.00000 0.00069 0.00069 2.62489 R13 2.03297 0.00007 0.00000 0.00010 0.00010 2.03307 R14 2.02934 0.00029 0.00000 0.00072 0.00072 2.03006 R15 2.03301 0.00006 0.00000 0.00007 0.00007 2.03308 R16 2.02929 0.00032 0.00000 0.00080 0.00080 2.03009 A1 2.06256 0.00013 0.00000 0.00032 0.00032 2.06289 A2 2.06215 0.00019 0.00000 0.00067 0.00067 2.06282 A3 2.10439 -0.00037 0.00000 -0.00166 -0.00166 2.10273 A4 2.08043 -0.00037 0.00000 -0.00341 -0.00342 2.07702 A5 2.07415 0.00005 0.00000 0.00071 0.00070 2.07485 A6 1.77824 0.00008 0.00000 0.00016 0.00016 1.77841 A7 1.98711 -0.00004 0.00000 -0.00070 -0.00071 1.98640 A8 1.75137 0.00031 0.00000 0.00318 0.00318 1.75455 A9 1.68015 0.00028 0.00000 0.00305 0.00305 1.68320 A10 2.08019 -0.00037 0.00000 -0.00324 -0.00324 2.07695 A11 2.07413 0.00009 0.00000 0.00084 0.00084 2.07497 A12 1.77771 0.00013 0.00000 0.00079 0.00079 1.77850 A13 1.98742 -0.00004 0.00000 -0.00090 -0.00090 1.98651 A14 1.75178 0.00027 0.00000 0.00258 0.00258 1.75436 A15 1.68023 0.00018 0.00000 0.00276 0.00276 1.68298 A16 2.06216 0.00019 0.00000 0.00065 0.00065 2.06282 A17 2.06255 0.00014 0.00000 0.00034 0.00034 2.06289 A18 2.10439 -0.00037 0.00000 -0.00166 -0.00166 2.10273 A19 1.77770 0.00013 0.00000 0.00080 0.00080 1.77850 A20 1.75173 0.00027 0.00000 0.00261 0.00261 1.75435 A21 1.68025 0.00018 0.00000 0.00275 0.00275 1.68300 A22 2.08018 -0.00037 0.00000 -0.00323 -0.00323 2.07695 A23 2.07417 0.00009 0.00000 0.00081 0.00080 2.07497 A24 1.98741 -0.00004 0.00000 -0.00089 -0.00089 1.98651 A25 1.77825 0.00008 0.00000 0.00015 0.00015 1.77841 A26 1.75141 0.00030 0.00000 0.00315 0.00315 1.75456 A27 1.68012 0.00028 0.00000 0.00306 0.00306 1.68318 A28 2.08044 -0.00037 0.00000 -0.00342 -0.00343 2.07701 A29 2.07411 0.00006 0.00000 0.00074 0.00074 2.07485 A30 1.98712 -0.00004 0.00000 -0.00071 -0.00072 1.98640 D1 0.31080 0.00035 0.00000 0.00407 0.00406 0.31486 D2 2.87266 -0.00032 0.00000 -0.00249 -0.00249 2.87016 D3 -1.59405 0.00008 0.00000 0.00150 0.00151 -1.59255 D4 3.09875 0.00025 0.00000 0.00211 0.00211 3.10086 D5 -0.62258 -0.00042 0.00000 -0.00445 -0.00445 -0.62702 D6 1.19390 -0.00002 0.00000 -0.00045 -0.00045 1.19345 D7 -0.31017 -0.00032 0.00000 -0.00445 -0.00445 -0.31462 D8 -2.87223 0.00027 0.00000 0.00196 0.00196 -2.87027 D9 1.59472 -0.00006 0.00000 -0.00213 -0.00213 1.59260 D10 -3.09820 -0.00021 0.00000 -0.00243 -0.00242 -3.10063 D11 0.62292 0.00038 0.00000 0.00398 0.00398 0.62691 D12 -1.19331 0.00005 0.00000 -0.00010 -0.00010 -1.19341 D13 -0.95822 -0.00031 0.00000 -0.00113 -0.00113 -0.95935 D14 -3.10569 -0.00005 0.00000 0.00135 0.00135 -3.10433 D15 1.15822 -0.00015 0.00000 0.00065 0.00065 1.15886 D16 -3.10566 -0.00005 0.00000 0.00133 0.00133 -3.10433 D17 1.03006 0.00021 0.00000 0.00381 0.00381 1.03387 D18 -0.98922 0.00012 0.00000 0.00311 0.00311 -0.98612 D19 1.15826 -0.00015 0.00000 0.00061 0.00061 1.15887 D20 -0.98921 0.00011 0.00000 0.00309 0.00309 -0.98612 D21 -3.00849 0.00002 0.00000 0.00239 0.00239 -3.00610 D22 0.95746 0.00033 0.00000 0.00174 0.00174 0.95920 D23 3.10457 0.00008 0.00000 -0.00050 -0.00050 3.10407 D24 -1.15893 0.00015 0.00000 -0.00017 -0.00017 -1.15910 D25 3.10460 0.00008 0.00000 -0.00053 -0.00053 3.10407 D26 -1.03147 -0.00017 0.00000 -0.00277 -0.00277 -1.03425 D27 0.98821 -0.00011 0.00000 -0.00244 -0.00244 0.98577 D28 -1.15889 0.00014 0.00000 -0.00021 -0.00021 -1.15910 D29 0.98822 -0.00011 0.00000 -0.00245 -0.00245 0.98577 D30 3.00790 -0.00004 0.00000 -0.00212 -0.00212 3.00578 D31 1.59473 -0.00006 0.00000 -0.00213 -0.00213 1.59260 D32 -0.31010 -0.00032 0.00000 -0.00450 -0.00450 -0.31460 D33 -2.87219 0.00027 0.00000 0.00194 0.00194 -2.87025 D34 -1.19330 0.00005 0.00000 -0.00011 -0.00011 -1.19341 D35 -3.09813 -0.00021 0.00000 -0.00248 -0.00247 -3.10061 D36 0.62296 0.00038 0.00000 0.00396 0.00396 0.62692 D37 -1.59405 0.00008 0.00000 0.00150 0.00150 -1.59255 D38 0.31086 0.00035 0.00000 0.00402 0.00401 0.31488 D39 2.87269 -0.00032 0.00000 -0.00252 -0.00251 2.87018 D40 1.19391 -0.00002 0.00000 -0.00046 -0.00046 1.19345 D41 3.09882 0.00025 0.00000 0.00206 0.00205 3.10087 D42 -0.62254 -0.00042 0.00000 -0.00447 -0.00447 -0.62701 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.015505 0.001800 NO RMS Displacement 0.004931 0.001200 NO Predicted change in Energy=-4.134970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610335 1.272095 -0.291820 2 1 0 -0.872255 1.571458 -1.291530 3 6 0 0.714890 1.397726 0.104909 4 1 0 1.368995 2.040825 -0.457271 5 1 0 0.949936 1.348396 1.151994 6 6 0 -1.469176 0.413369 0.382280 7 1 0 -2.480500 0.305711 0.031434 8 1 0 -1.365119 0.304853 1.445971 9 6 0 0.610381 -1.272074 0.291814 10 1 0 0.872288 -1.571445 1.291525 11 6 0 -0.714889 -1.397655 -0.104817 12 1 0 -1.368986 -2.040532 0.457613 13 1 0 -0.950138 -1.348277 -1.151841 14 6 0 1.469211 -0.413423 -0.382376 15 1 0 2.480652 -0.305932 -0.031795 16 1 0 1.365046 -0.305095 -1.446089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075936 0.000000 3 C 1.389028 2.121144 0.000000 4 H 2.129804 2.437108 1.075860 0.000000 5 H 2.127174 3.056296 1.074276 1.801334 0.000000 6 C 1.389040 2.121114 2.411647 3.377674 2.705336 7 H 2.129768 2.436966 3.377635 4.250655 3.756427 8 H 2.127246 3.056323 2.705413 3.756502 2.556342 9 C 2.881592 3.576431 2.678375 3.480219 2.778862 10 H 3.576433 4.426447 3.201376 4.043946 2.924204 11 C 2.678333 3.201356 3.146810 4.036080 3.448480 12 H 3.480043 4.043849 4.035909 4.999103 4.164661 13 H 2.778750 2.924111 3.448517 4.164951 4.023678 14 C 2.678373 3.201371 2.021561 2.457435 2.393313 15 H 3.480227 4.043947 2.457448 2.631364 2.545830 16 H 2.778847 2.924184 2.393302 2.545803 3.107472 6 7 8 9 10 6 C 0.000000 7 H 1.075853 0.000000 8 H 1.074263 1.801386 0.000000 9 C 2.678331 3.480050 2.778736 0.000000 10 H 3.201354 4.043851 2.924096 1.075936 0.000000 11 C 2.021391 2.457113 2.392964 1.389038 2.121109 12 H 2.457100 2.630960 2.545133 2.129768 2.436958 13 H 2.392974 2.545157 3.107036 2.127244 3.056317 14 C 3.146808 4.035915 3.448506 1.389030 2.121149 15 H 4.036086 4.999113 4.164949 2.129805 2.437116 16 H 3.448469 4.164659 4.023660 2.127176 3.056302 11 12 13 14 15 11 C 0.000000 12 H 1.075854 0.000000 13 H 1.074262 1.801386 0.000000 14 C 2.411648 3.377636 2.705416 0.000000 15 H 3.377673 4.250655 3.756501 1.075860 0.000000 16 H 2.705333 3.756428 2.556343 1.074277 1.801334 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 -1.413860 0.000003 -0.277297 2 1 0 -1.806114 -0.000004 -1.279183 3 6 0 -0.977656 1.205814 0.256692 4 1 0 -1.300558 2.125350 -0.199008 5 1 0 -0.823728 1.278078 1.317424 6 6 0 -0.977568 -1.205833 0.256595 7 1 0 -1.300271 -2.125305 -0.199359 8 1 0 -0.823499 -1.278264 1.317282 9 6 0 1.413860 0.000028 0.277297 10 1 0 1.806116 0.000020 1.279182 11 6 0 0.977593 -1.205814 -0.256597 12 1 0 1.300300 -2.125281 0.199365 13 1 0 0.823537 -1.278250 -1.317285 14 6 0 0.977631 1.205834 -0.256690 15 1 0 1.300531 2.125374 0.199003 16 1 0 0.823688 1.278093 -1.317421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930559 4.0288845 2.4702783 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 231.7345438892 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\OPTIMIZE CHAIR FINAL\part d\chair_guess_ts_derivative_Ci_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000639 0.000033 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619320412 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098644 -0.000298504 -0.000262372 2 1 0.000024856 -0.000033892 0.000045689 3 6 0.000252036 0.000052004 0.000116946 4 1 0.000061672 0.000091085 -0.000027194 5 1 0.000010187 -0.000080928 -0.000027467 6 6 -0.000161027 -0.000160573 0.000156570 7 1 -0.000124379 0.000023494 0.000010836 8 1 0.000038204 -0.000038100 -0.000022600 9 6 -0.000101469 0.000297170 0.000262709 10 1 -0.000017679 0.000037180 -0.000046578 11 6 -0.000256903 -0.000026828 -0.000103381 12 1 -0.000063679 -0.000109190 0.000012426 13 1 0.000000443 0.000056548 0.000017172 14 6 0.000173582 0.000138862 -0.000171099 15 1 0.000112772 -0.000011465 0.000005662 16 1 -0.000047262 0.000063135 0.000032681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298504 RMS 0.000123730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261505 RMS 0.000088109 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04954 0.00823 0.01465 0.01949 0.02389 Eigenvalues --- 0.02403 0.03558 0.04526 0.06035 0.06149 Eigenvalues --- 0.06168 0.06228 0.07042 0.07114 0.07297 Eigenvalues --- 0.07734 0.07998 0.08006 0.08358 0.08555 Eigenvalues --- 0.09252 0.10457 0.11522 0.14744 0.15106 Eigenvalues --- 0.15462 0.16975 0.22075 0.36482 0.36493 Eigenvalues --- 0.36688 0.36689 0.36690 0.36700 0.36865 Eigenvalues --- 0.36867 0.36872 0.36897 0.44393 0.47950 Eigenvalues --- 0.48871 0.48899 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 -0.62145 0.61447 -0.11354 -0.11353 0.10811 A12 R11 R3 R12 R2 1 0.10809 0.09091 0.09090 -0.08938 -0.08938 RFO step: Lambda0=1.703894456D-10 Lambda=-4.09369048D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084717 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03323 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R2 2.62488 0.00026 0.00000 0.00052 0.00052 2.62540 R3 2.62490 0.00026 0.00000 0.00047 0.00047 2.62537 R4 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R5 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R6 3.82020 -0.00025 0.00000 -0.00157 -0.00157 3.81862 R7 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R8 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R9 3.81987 -0.00022 0.00000 -0.00119 -0.00119 3.81868 R10 2.03323 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R11 2.62490 0.00026 0.00000 0.00047 0.00047 2.62537 R12 2.62489 0.00025 0.00000 0.00052 0.00052 2.62540 R13 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R14 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R15 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R16 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 A1 2.06289 -0.00005 0.00000 -0.00027 -0.00027 2.06262 A2 2.06282 -0.00004 0.00000 -0.00023 -0.00023 2.06259 A3 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A4 2.07702 0.00006 0.00000 0.00004 0.00004 2.07706 A5 2.07485 -0.00002 0.00000 0.00018 0.00017 2.07502 A6 1.77841 -0.00008 0.00000 -0.00085 -0.00085 1.77756 A7 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 A8 1.75455 0.00001 0.00000 0.00048 0.00048 1.75503 A9 1.68320 0.00001 0.00000 -0.00004 -0.00004 1.68315 A10 2.07695 0.00006 0.00000 0.00014 0.00014 2.07709 A11 2.07497 -0.00003 0.00000 0.00006 0.00006 2.07503 A12 1.77850 -0.00008 0.00000 -0.00099 -0.00099 1.77751 A13 1.98651 -0.00001 0.00000 -0.00005 -0.00005 1.98647 A14 1.75436 0.00003 0.00000 0.00062 0.00062 1.75498 A15 1.68298 0.00003 0.00000 0.00014 0.00014 1.68313 A16 2.06282 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A17 2.06289 -0.00005 0.00000 -0.00027 -0.00027 2.06262 A18 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A19 1.77850 -0.00008 0.00000 -0.00099 -0.00099 1.77751 A20 1.75435 0.00003 0.00000 0.00063 0.00063 1.75497 A21 1.68300 0.00003 0.00000 0.00013 0.00013 1.68313 A22 2.07695 0.00006 0.00000 0.00014 0.00014 2.07709 A23 2.07497 -0.00003 0.00000 0.00006 0.00006 2.07503 A24 1.98651 -0.00001 0.00000 -0.00005 -0.00005 1.98647 A25 1.77841 -0.00007 0.00000 -0.00085 -0.00085 1.77756 A26 1.75456 0.00001 0.00000 0.00047 0.00047 1.75503 A27 1.68318 0.00001 0.00000 -0.00004 -0.00004 1.68315 A28 2.07701 0.00006 0.00000 0.00004 0.00004 2.07706 A29 2.07485 -0.00002 0.00000 0.00018 0.00018 2.07502 A30 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 D1 0.31486 -0.00002 0.00000 0.00018 0.00018 0.31504 D2 2.87016 0.00004 0.00000 0.00066 0.00066 2.87082 D3 -1.59255 0.00000 0.00000 0.00014 0.00014 -1.59241 D4 3.10086 0.00008 0.00000 0.00138 0.00138 3.10224 D5 -0.62702 0.00013 0.00000 0.00186 0.00186 -0.62516 D6 1.19345 0.00009 0.00000 0.00134 0.00134 1.19479 D7 -0.31462 0.00000 0.00000 -0.00040 -0.00040 -0.31502 D8 -2.87027 -0.00002 0.00000 -0.00067 -0.00067 -2.87094 D9 1.59260 0.00001 0.00000 -0.00025 -0.00025 1.59235 D10 -3.10063 -0.00009 0.00000 -0.00160 -0.00160 -3.10222 D11 0.62691 -0.00012 0.00000 -0.00186 -0.00186 0.62505 D12 -1.19341 -0.00009 0.00000 -0.00144 -0.00144 -1.19485 D13 -0.95935 0.00008 0.00000 0.00040 0.00040 -0.95895 D14 -3.10433 0.00004 0.00000 0.00048 0.00048 -3.10385 D15 1.15886 0.00004 0.00000 0.00035 0.00035 1.15922 D16 -3.10433 0.00004 0.00000 0.00048 0.00048 -3.10385 D17 1.03387 0.00000 0.00000 0.00057 0.00057 1.03444 D18 -0.98612 0.00000 0.00000 0.00043 0.00043 -0.98568 D19 1.15887 0.00004 0.00000 0.00035 0.00035 1.15922 D20 -0.98612 0.00000 0.00000 0.00043 0.00043 -0.98568 D21 -3.00610 0.00000 0.00000 0.00030 0.00030 -3.00580 D22 0.95920 -0.00008 0.00000 -0.00009 -0.00009 0.95912 D23 3.10407 -0.00004 0.00000 -0.00005 -0.00005 3.10401 D24 -1.15910 -0.00004 0.00000 0.00007 0.00007 -1.15904 D25 3.10407 -0.00004 0.00000 -0.00006 -0.00006 3.10401 D26 -1.03425 0.00000 0.00000 -0.00003 -0.00003 -1.03427 D27 0.98577 0.00001 0.00000 0.00009 0.00009 0.98586 D28 -1.15910 -0.00004 0.00000 0.00006 0.00006 -1.15903 D29 0.98577 0.00001 0.00000 0.00009 0.00009 0.98586 D30 3.00578 0.00001 0.00000 0.00021 0.00021 3.00600 D31 1.59260 0.00001 0.00000 -0.00025 -0.00025 1.59235 D32 -0.31460 0.00000 0.00000 -0.00042 -0.00042 -0.31502 D33 -2.87025 -0.00002 0.00000 -0.00068 -0.00068 -2.87093 D34 -1.19341 -0.00009 0.00000 -0.00144 -0.00144 -1.19485 D35 -3.10061 -0.00009 0.00000 -0.00161 -0.00161 -3.10222 D36 0.62692 -0.00012 0.00000 -0.00187 -0.00187 0.62505 D37 -1.59255 0.00000 0.00000 0.00014 0.00014 -1.59241 D38 0.31488 -0.00002 0.00000 0.00017 0.00017 0.31504 D39 2.87018 0.00003 0.00000 0.00065 0.00065 2.87083 D40 1.19345 0.00009 0.00000 0.00134 0.00134 1.19479 D41 3.10087 0.00008 0.00000 0.00137 0.00137 3.10224 D42 -0.62701 0.00013 0.00000 0.00185 0.00185 -0.62516 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003209 0.001800 NO RMS Displacement 0.000847 0.001200 YES Predicted change in Energy=-2.047759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609806 1.270784 -0.291911 2 1 0 -0.871611 1.569759 -1.291685 3 6 0 0.715566 1.397536 0.104929 4 1 0 1.369289 2.041198 -0.457322 5 1 0 0.950848 1.348048 1.151929 6 6 0 -1.469478 0.412808 0.382597 7 1 0 -2.481126 0.305907 0.031999 8 1 0 -1.365234 0.304149 1.446236 9 6 0 0.609769 -1.270800 0.291916 10 1 0 0.871484 -1.569817 1.291701 11 6 0 -0.715564 -1.397532 -0.105008 12 1 0 -1.369358 -2.041184 0.457170 13 1 0 -0.950792 -1.347906 -1.152007 14 6 0 1.469499 -0.412802 -0.382521 15 1 0 2.481124 -0.305953 -0.031838 16 1 0 1.365391 -0.304193 -1.446184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389303 2.121161 0.000000 4 H 2.130192 2.437222 1.076002 0.000000 5 H 2.127506 3.056429 1.074250 1.801454 0.000000 6 C 1.389287 2.121132 2.412718 3.378715 2.706385 7 H 2.130197 2.437211 3.378729 4.251631 3.757491 8 H 2.127489 3.056410 2.706350 3.757458 2.557455 9 C 2.878866 3.573662 2.676971 3.479592 2.777467 10 H 3.573662 4.423710 3.199675 4.043059 2.922289 11 C 2.676943 3.199589 3.147159 4.036781 3.448916 12 H 3.479536 4.042915 4.036803 5.000232 4.165685 13 H 2.777332 2.922080 3.448781 4.165500 4.023993 14 C 2.676972 3.199675 2.020729 2.457184 2.392514 15 H 3.479596 4.043061 2.457188 2.631792 2.545342 16 H 2.777464 2.922285 2.392511 2.545334 3.106757 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074244 1.801467 0.000000 9 C 2.676944 3.479539 2.777329 0.000000 10 H 3.199590 4.042918 2.922078 1.075861 0.000000 11 C 2.020760 2.457169 2.392519 1.389287 2.121132 12 H 2.457165 2.631660 2.545359 2.130198 2.437212 13 H 2.392521 2.545366 3.106753 2.127488 3.056410 14 C 3.147160 4.036806 3.448780 1.389302 2.121161 15 H 4.036784 5.000236 4.165501 2.130192 2.437221 16 H 3.448915 4.165686 4.023989 2.127507 3.056430 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074244 1.801467 0.000000 14 C 2.412718 3.378730 2.706351 0.000000 15 H 3.378715 4.251631 3.757458 1.076002 0.000000 16 H 2.706385 3.757492 2.557456 1.074250 1.801454 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 -1.412415 -0.000009 -0.277581 2 1 0 -1.804149 -0.000056 -1.279589 3 6 0 -0.977215 1.206373 0.256651 4 1 0 -1.300720 2.125807 -0.199164 5 1 0 -0.823174 1.278794 1.317330 6 6 0 -0.977228 -1.206344 0.256729 7 1 0 -1.300710 -2.125824 -0.199006 8 1 0 -0.823082 -1.278662 1.317394 9 6 0 1.412415 -0.000029 0.277581 10 1 0 1.804149 -0.000081 1.279589 11 6 0 0.977211 -1.206357 -0.256729 12 1 0 1.300677 -2.125842 0.199008 13 1 0 0.823067 -1.278673 -1.317394 14 6 0 0.977232 1.206360 -0.256651 15 1 0 1.300754 2.125789 0.199163 16 1 0 0.823187 1.278783 -1.317329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895933 4.0334518 2.4711596 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 231.7449510356 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\OPTIMIZE CHAIR FINAL\part d\chair_guess_ts_derivative_Ci_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000061 0.000008 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322327 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014893 0.000019353 -0.000015712 2 1 0.000003884 -0.000003910 -0.000001103 3 6 -0.000026754 -0.000056683 -0.000003547 4 1 -0.000020508 0.000009969 0.000005456 5 1 -0.000021522 -0.000017326 -0.000003942 6 6 0.000057722 -0.000006745 -0.000017053 7 1 0.000006687 0.000024448 0.000002569 8 1 0.000022992 0.000003499 -0.000006440 9 6 0.000007875 -0.000022535 0.000016596 10 1 -0.000000168 0.000005607 0.000000639 11 6 0.000035314 0.000048669 0.000005290 12 1 0.000021995 -0.000011827 -0.000006279 13 1 0.000018539 0.000015491 0.000001166 14 6 -0.000058545 0.000018241 0.000014333 15 1 -0.000006939 -0.000022004 -0.000001905 16 1 -0.000025678 -0.000004246 0.000009933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058545 RMS 0.000021453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072242 RMS 0.000020502 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04954 0.00770 0.01169 0.02081 0.02402 Eigenvalues --- 0.02492 0.03557 0.04529 0.05215 0.06037 Eigenvalues --- 0.06167 0.06231 0.07047 0.07107 0.07323 Eigenvalues --- 0.07737 0.07992 0.08000 0.08349 0.08548 Eigenvalues --- 0.09248 0.10271 0.11517 0.14752 0.15111 Eigenvalues --- 0.16379 0.16976 0.22075 0.36482 0.36491 Eigenvalues --- 0.36688 0.36689 0.36690 0.36750 0.36865 Eigenvalues --- 0.36867 0.36872 0.36892 0.44384 0.47948 Eigenvalues --- 0.48871 0.49758 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 -0.62293 0.61337 -0.11185 -0.11183 0.11013 A12 R11 R3 R12 R2 1 0.11011 0.09098 0.09097 -0.08942 -0.08942 RFO step: Lambda0=1.742779455D-09 Lambda=-3.39612126D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041014 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R3 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R4 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81862 -0.00002 0.00000 -0.00031 -0.00031 3.81831 R7 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81868 -0.00001 0.00000 -0.00053 -0.00053 3.81816 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R12 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R13 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A2 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A3 2.10363 -0.00004 0.00000 -0.00052 -0.00052 2.10311 A4 2.07706 -0.00003 0.00000 -0.00012 -0.00012 2.07694 A5 2.07502 0.00001 0.00000 -0.00013 -0.00013 2.07490 A6 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A7 1.98644 0.00001 0.00000 0.00015 0.00015 1.98658 A8 1.75503 0.00001 0.00000 0.00028 0.00028 1.75531 A9 1.68315 -0.00001 0.00000 -0.00010 -0.00010 1.68305 A10 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A11 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A12 1.77751 0.00001 0.00000 -0.00002 -0.00002 1.77749 A13 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.75498 0.00002 0.00000 0.00031 0.00031 1.75529 A15 1.68313 -0.00001 0.00000 -0.00002 -0.00002 1.68311 A16 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A17 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A18 2.10363 -0.00004 0.00000 -0.00052 -0.00052 2.10311 A19 1.77751 0.00001 0.00000 -0.00002 -0.00002 1.77750 A20 1.75497 0.00002 0.00000 0.00032 0.00032 1.75529 A21 1.68313 -0.00001 0.00000 -0.00002 -0.00002 1.68311 A22 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A23 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A24 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A25 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A26 1.75503 0.00001 0.00000 0.00028 0.00028 1.75531 A27 1.68315 -0.00001 0.00000 -0.00010 -0.00010 1.68305 A28 2.07706 -0.00003 0.00000 -0.00012 -0.00012 2.07694 A29 2.07502 0.00001 0.00000 -0.00013 -0.00013 2.07490 A30 1.98644 0.00001 0.00000 0.00015 0.00015 1.98658 D1 0.31504 0.00001 0.00000 0.00040 0.00040 0.31544 D2 2.87082 0.00000 0.00000 0.00026 0.00026 2.87109 D3 -1.59241 0.00000 0.00000 0.00010 0.00010 -1.59231 D4 3.10224 0.00001 0.00000 0.00048 0.00048 3.10272 D5 -0.62516 0.00000 0.00000 0.00034 0.00034 -0.62482 D6 1.19479 -0.00001 0.00000 0.00018 0.00018 1.19497 D7 -0.31502 -0.00001 0.00000 -0.00058 -0.00058 -0.31561 D8 -2.87094 0.00000 0.00000 -0.00035 -0.00035 -2.87128 D9 1.59235 0.00001 0.00000 -0.00025 -0.00025 1.59210 D10 -3.10222 -0.00001 0.00000 -0.00066 -0.00066 -3.10288 D11 0.62505 0.00000 0.00000 -0.00042 -0.00042 0.62462 D12 -1.19485 0.00001 0.00000 -0.00032 -0.00032 -1.19518 D13 -0.95895 -0.00003 0.00000 -0.00044 -0.00044 -0.95939 D14 -3.10385 -0.00001 0.00000 -0.00041 -0.00041 -3.10426 D15 1.15922 -0.00002 0.00000 -0.00060 -0.00060 1.15861 D16 -3.10385 -0.00001 0.00000 -0.00041 -0.00041 -3.10426 D17 1.03444 0.00001 0.00000 -0.00039 -0.00039 1.03405 D18 -0.98568 -0.00001 0.00000 -0.00058 -0.00058 -0.98626 D19 1.15922 -0.00002 0.00000 -0.00060 -0.00060 1.15861 D20 -0.98568 -0.00001 0.00000 -0.00058 -0.00058 -0.98626 D21 -3.00580 -0.00002 0.00000 -0.00077 -0.00077 -3.00657 D22 0.95912 0.00003 0.00000 0.00071 0.00071 0.95983 D23 3.10401 0.00001 0.00000 0.00074 0.00074 3.10475 D24 -1.15904 0.00002 0.00000 0.00092 0.00092 -1.15812 D25 3.10401 0.00001 0.00000 0.00074 0.00074 3.10475 D26 -1.03427 -0.00001 0.00000 0.00076 0.00076 -1.03351 D27 0.98586 0.00001 0.00000 0.00094 0.00094 0.98680 D28 -1.15903 0.00002 0.00000 0.00092 0.00092 -1.15812 D29 0.98586 0.00000 0.00000 0.00094 0.00094 0.98680 D30 3.00600 0.00002 0.00000 0.00112 0.00112 3.00712 D31 1.59235 0.00001 0.00000 -0.00025 -0.00025 1.59210 D32 -0.31502 -0.00001 0.00000 -0.00059 -0.00059 -0.31561 D33 -2.87093 0.00000 0.00000 -0.00035 -0.00035 -2.87129 D34 -1.19485 0.00001 0.00000 -0.00032 -0.00032 -1.19518 D35 -3.10222 -0.00001 0.00000 -0.00066 -0.00066 -3.10288 D36 0.62505 0.00000 0.00000 -0.00043 -0.00043 0.62462 D37 -1.59241 0.00000 0.00000 0.00010 0.00010 -1.59231 D38 0.31504 0.00001 0.00000 0.00040 0.00040 0.31544 D39 2.87083 0.00000 0.00000 0.00026 0.00026 2.87109 D40 1.19479 -0.00001 0.00000 0.00018 0.00018 1.19497 D41 3.10224 0.00001 0.00000 0.00047 0.00047 3.10271 D42 -0.62516 0.00000 0.00000 0.00034 0.00034 -0.62482 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001662 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-1.689412D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0208 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1793 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1779 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5291 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0066 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8901 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8466 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8144 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5557 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4375 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0084 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8903 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.844 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5528 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4361 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1779 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1793 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5291 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8441 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5526 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4363 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0085 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8902 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8162 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8465 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5559 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4372 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0065 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8902 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8144 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0504 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4861 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2382 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7451 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8192 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4565 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0494 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4926 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2349 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7444 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8124 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4601 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.944 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.8375 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 66.4181 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.8375 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 59.269 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -56.4754 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 66.4182 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -56.4754 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -172.2197 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9534 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.8469 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -66.4078 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.8469 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -59.2595 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 56.4857 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -66.4078 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 56.4857 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 172.231 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2349 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0491 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4923 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.4601 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7441 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8127 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2383 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 18.0506 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 164.4863 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4565 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.7454 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -35.819 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609806 1.270784 -0.291911 2 1 0 -0.871611 1.569759 -1.291685 3 6 0 0.715566 1.397536 0.104929 4 1 0 1.369289 2.041198 -0.457322 5 1 0 0.950848 1.348048 1.151929 6 6 0 -1.469478 0.412808 0.382597 7 1 0 -2.481126 0.305907 0.031999 8 1 0 -1.365234 0.304149 1.446236 9 6 0 0.609769 -1.270800 0.291916 10 1 0 0.871484 -1.569817 1.291701 11 6 0 -0.715564 -1.397532 -0.105008 12 1 0 -1.369358 -2.041184 0.457170 13 1 0 -0.950792 -1.347906 -1.152007 14 6 0 1.469499 -0.412802 -0.382521 15 1 0 2.481124 -0.305953 -0.031838 16 1 0 1.365391 -0.304193 -1.446184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389303 2.121161 0.000000 4 H 2.130192 2.437222 1.076002 0.000000 5 H 2.127506 3.056429 1.074250 1.801454 0.000000 6 C 1.389287 2.121132 2.412718 3.378715 2.706385 7 H 2.130197 2.437211 3.378729 4.251631 3.757491 8 H 2.127489 3.056410 2.706350 3.757458 2.557455 9 C 2.878866 3.573662 2.676971 3.479592 2.777467 10 H 3.573662 4.423710 3.199675 4.043059 2.922289 11 C 2.676943 3.199589 3.147159 4.036781 3.448916 12 H 3.479536 4.042915 4.036803 5.000232 4.165685 13 H 2.777332 2.922080 3.448781 4.165500 4.023993 14 C 2.676972 3.199675 2.020729 2.457184 2.392514 15 H 3.479596 4.043061 2.457188 2.631792 2.545342 16 H 2.777464 2.922285 2.392511 2.545334 3.106757 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074244 1.801467 0.000000 9 C 2.676944 3.479539 2.777329 0.000000 10 H 3.199590 4.042918 2.922078 1.075861 0.000000 11 C 2.020760 2.457169 2.392519 1.389287 2.121132 12 H 2.457165 2.631660 2.545359 2.130198 2.437212 13 H 2.392521 2.545366 3.106753 2.127488 3.056410 14 C 3.147160 4.036806 3.448780 1.389302 2.121161 15 H 4.036784 5.000236 4.165501 2.130192 2.437221 16 H 3.448915 4.165686 4.023989 2.127507 3.056430 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074244 1.801467 0.000000 14 C 2.412718 3.378730 2.706351 0.000000 15 H 3.378715 4.251631 3.757458 1.076002 0.000000 16 H 2.706385 3.757492 2.557456 1.074250 1.801454 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 -1.412415 -0.000009 -0.277581 2 1 0 -1.804149 -0.000056 -1.279589 3 6 0 -0.977215 1.206373 0.256651 4 1 0 -1.300720 2.125807 -0.199164 5 1 0 -0.823174 1.278794 1.317330 6 6 0 -0.977228 -1.206344 0.256729 7 1 0 -1.300710 -2.125824 -0.199006 8 1 0 -0.823082 -1.278662 1.317394 9 6 0 1.412415 -0.000029 0.277581 10 1 0 1.804149 -0.000081 1.279589 11 6 0 0.977211 -1.206357 -0.256729 12 1 0 1.300677 -2.125842 0.199008 13 1 0 0.823067 -1.278673 -1.317394 14 6 0 0.977232 1.206360 -0.256651 15 1 0 1.300754 2.125789 0.199163 16 1 0 0.823187 1.278783 -1.317329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895933 4.0334518 2.4711596 ********************************************************************** 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50751 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41870 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12138 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28952 1.29578 1.31540 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67664 Alpha virt. eigenvalues -- 1.77720 1.95816 2.00059 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303583 0.407692 0.438471 -0.044487 -0.049698 0.438494 2 H 0.407692 0.468771 -0.042395 -0.002380 0.002274 -0.042399 3 C 0.438471 -0.042395 5.372913 0.387631 0.397062 -0.112721 4 H -0.044487 -0.002380 0.387631 0.471788 -0.024087 0.003382 5 H -0.049698 0.002274 0.397062 -0.024087 0.474376 0.000558 6 C 0.438494 -0.042399 -0.112721 0.003382 0.000558 5.372937 7 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 8 H -0.049700 0.002274 0.000558 -0.000042 0.001850 0.397064 9 C -0.052701 0.000010 -0.055771 0.001084 -0.006375 -0.055773 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055773 0.000218 -0.018447 0.000187 0.000460 0.093315 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010547 13 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020977 14 C -0.055771 0.000219 0.093361 -0.010548 -0.020979 -0.018447 15 H 0.001084 -0.000016 -0.010548 -0.000291 -0.000563 0.000187 16 H -0.006375 0.000397 -0.020979 -0.000563 0.000957 0.000460 7 8 9 10 11 12 1 C -0.044485 -0.049700 -0.052701 0.000010 -0.055773 0.001084 2 H -0.002379 0.002274 0.000010 0.000004 0.000218 -0.000016 3 C 0.003382 0.000558 -0.055771 0.000219 -0.018447 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001850 -0.006375 0.000397 0.000460 -0.000011 6 C 0.387631 0.397064 -0.055773 0.000218 0.093315 -0.010547 7 H 0.471777 -0.024085 0.001084 -0.000016 -0.010547 -0.000291 8 H -0.024085 0.474369 -0.006377 0.000397 -0.020977 -0.000563 9 C 0.001084 -0.006377 5.303583 0.407692 0.438495 -0.044485 10 H -0.000016 0.000397 0.407692 0.468771 -0.042399 -0.002379 11 C -0.010547 -0.020977 0.438495 -0.042399 5.372937 0.387631 12 H -0.000291 -0.000563 -0.044485 -0.002379 0.387631 0.471777 13 H -0.000563 0.000957 -0.049700 0.002274 0.397064 -0.024085 14 C 0.000187 0.000460 0.438470 -0.042395 -0.112721 0.003382 15 H 0.000000 -0.000011 -0.044487 -0.002380 0.003382 -0.000062 16 H -0.000011 -0.000005 -0.049698 0.002274 0.000558 -0.000042 13 14 15 16 1 C -0.006377 -0.055771 0.001084 -0.006375 2 H 0.000397 0.000219 -0.000016 0.000397 3 C 0.000460 0.093361 -0.010548 -0.020979 4 H -0.000011 -0.010548 -0.000291 -0.000563 5 H -0.000005 -0.020979 -0.000563 0.000957 6 C -0.020977 -0.018447 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000957 0.000460 -0.000011 -0.000005 9 C -0.049700 0.438470 -0.044487 -0.049698 10 H 0.002274 -0.042395 -0.002380 0.002274 11 C 0.397064 -0.112721 0.003382 0.000558 12 H -0.024085 0.003382 -0.000062 -0.000042 13 H 0.474369 0.000558 -0.000042 0.001850 14 C 0.000558 5.372912 0.387631 0.397062 15 H -0.000042 0.387631 0.471788 -0.024087 16 H 0.001850 0.397062 -0.024087 0.474376 Mulliken charges: 1 1 C -0.225052 2 H 0.207328 3 C -0.433382 4 H 0.218414 5 H 0.223825 6 C -0.433382 7 H 0.218420 8 H 0.223828 9 C -0.225052 10 H 0.207328 11 C -0.433382 12 H 0.218420 13 H 0.223828 14 C -0.433382 15 H 0.218414 16 H 0.223825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017724 3 C 0.008858 6 C 0.008866 9 C -0.017724 11 C 0.008866 14 C 0.008858 Electronic spatial extent (au): = 569.9670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3772 YY= -35.6387 ZZ= -36.8762 XY= 0.0001 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4132 YY= 3.3253 ZZ= 2.0879 XY= 0.0001 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0012 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6984 YYYY= -308.3046 ZZZZ= -86.4891 XXXY= 0.0005 XXXZ= 13.2322 YYYX= 0.0002 YYYZ= -0.0001 ZZZX= 2.6497 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4669 YYZZ= -68.8259 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317449510356D+02 E-N=-1.001829899101D+03 KE= 2.312257207149D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RHF|3-21G|C6H10|KL1713|13-Oct-2015| 0||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity integral=gr id=ultrafine||chair_guess_ts_derivative_Ci_opt_HF321G||0,1|C,-0.609806 4817,1.2707835013,-0.2919110002|H,-0.8716112159,1.5697593184,-1.291685 1197|C,0.7155663342,1.3975358759,0.1049293009|H,1.3692891485,2.0411980 545,-0.457321754|H,0.9508475646,1.3480476211,1.1519286273|C,-1.4694777 471,0.4128079429,0.3825968615|H,-2.4811255543,0.3059065097,0.031998552 5|H,-1.365234455,0.3041489305,1.4462357689|C,0.609768883,-1.2708004728 ,0.2919156446|H,0.8714841777,-1.5698174358,1.2917008706|C,-0.715564477 8,-1.3975315624,-0.1050080721|H,-1.3693577043,-2.0411838984,0.45717030 75|H,-0.9507917415,-1.3479063147,-1.1520069247|C,1.469498543,-0.412801 7941,-0.382520831|H,2.4811237495,-0.3059527779,-0.0318380087|H,1.36539 09769,-0.3041934981,-1.4461842234||Version=EM64W-G09RevD.01|State=1-A| HF=-231.6193223|RMSD=9.714e-009|RMSF=2.145e-005|Dipole=-0.0000466,-0.0 000212,0.000006|Quadrupole=1.4841978,-3.0821952,1.5979974,2.3322155,0. 4955118,-1.3459802|PG=C01 [X(C6H10)]||@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 14:50:14 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\OPTIMIZE CHAIR FINAL\part d\chair_guess_ts_derivative_Ci_opt_HF321G.chk" --------------------------------------- chair_guess_ts_derivative_Ci_opt_HF321G --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6098064817,1.2707835013,-0.2919110002 H,0,-0.8716112159,1.5697593184,-1.2916851197 C,0,0.7155663342,1.3975358759,0.1049293009 H,0,1.3692891485,2.0411980545,-0.457321754 H,0,0.9508475646,1.3480476211,1.1519286273 C,0,-1.4694777471,0.4128079429,0.3825968615 H,0,-2.4811255543,0.3059065097,0.0319985525 H,0,-1.365234455,0.3041489305,1.4462357689 C,0,0.609768883,-1.2708004728,0.2919156446 H,0,0.8714841777,-1.5698174358,1.2917008706 C,0,-0.7155644778,-1.3975315624,-0.1050080721 H,0,-1.3693577043,-2.0411838984,0.4571703075 H,0,-0.9507917415,-1.3479063147,-1.1520069247 C,0,1.469498543,-0.4128017941,-0.382520831 H,0,2.4811237495,-0.3059527779,-0.0318380087 H,0,1.3653909769,-0.3041934981,-1.4461842234 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0208 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1793 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1779 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5291 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0066 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8901 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8466 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8144 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5557 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4375 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0084 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8903 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.844 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8162 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 100.5528 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 96.4361 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1779 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1793 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5291 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8441 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5526 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4363 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0085 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8902 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8162 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8465 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 100.5559 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 96.4372 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0065 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8902 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8144 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0504 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4861 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2382 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7451 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8192 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.4565 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.0494 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.4926 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2349 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.7444 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 35.8124 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.4601 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.944 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -177.8375 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 66.4181 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.8375 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 59.269 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -56.4754 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 66.4182 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -56.4754 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -172.2197 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.9534 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.8469 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -66.4078 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 177.8469 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -59.2595 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 56.4857 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -66.4078 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 56.4857 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 172.231 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 91.2349 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0491 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.4923 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -68.4601 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7441 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.8127 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.2383 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 18.0506 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 164.4863 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 68.4565 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.7454 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -35.819 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609806 1.270784 -0.291911 2 1 0 -0.871611 1.569759 -1.291685 3 6 0 0.715566 1.397536 0.104929 4 1 0 1.369289 2.041198 -0.457322 5 1 0 0.950848 1.348048 1.151929 6 6 0 -1.469478 0.412808 0.382597 7 1 0 -2.481126 0.305907 0.031999 8 1 0 -1.365234 0.304149 1.446236 9 6 0 0.609769 -1.270800 0.291916 10 1 0 0.871484 -1.569817 1.291701 11 6 0 -0.715564 -1.397532 -0.105008 12 1 0 -1.369358 -2.041184 0.457170 13 1 0 -0.950792 -1.347906 -1.152007 14 6 0 1.469499 -0.412802 -0.382521 15 1 0 2.481124 -0.305953 -0.031838 16 1 0 1.365391 -0.304193 -1.446184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389303 2.121161 0.000000 4 H 2.130192 2.437222 1.076002 0.000000 5 H 2.127506 3.056429 1.074250 1.801454 0.000000 6 C 1.389287 2.121132 2.412718 3.378715 2.706385 7 H 2.130197 2.437211 3.378729 4.251631 3.757491 8 H 2.127489 3.056410 2.706350 3.757458 2.557455 9 C 2.878866 3.573662 2.676971 3.479592 2.777467 10 H 3.573662 4.423710 3.199675 4.043059 2.922289 11 C 2.676943 3.199589 3.147159 4.036781 3.448916 12 H 3.479536 4.042915 4.036803 5.000232 4.165685 13 H 2.777332 2.922080 3.448781 4.165500 4.023993 14 C 2.676972 3.199675 2.020729 2.457184 2.392514 15 H 3.479596 4.043061 2.457188 2.631792 2.545342 16 H 2.777464 2.922285 2.392511 2.545334 3.106757 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074244 1.801467 0.000000 9 C 2.676944 3.479539 2.777329 0.000000 10 H 3.199590 4.042918 2.922078 1.075861 0.000000 11 C 2.020760 2.457169 2.392519 1.389287 2.121132 12 H 2.457165 2.631660 2.545359 2.130198 2.437212 13 H 2.392521 2.545366 3.106753 2.127488 3.056410 14 C 3.147160 4.036806 3.448780 1.389302 2.121161 15 H 4.036784 5.000236 4.165501 2.130192 2.437221 16 H 3.448915 4.165686 4.023989 2.127507 3.056430 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074244 1.801467 0.000000 14 C 2.412718 3.378730 2.706351 0.000000 15 H 3.378715 4.251631 3.757458 1.076002 0.000000 16 H 2.706385 3.757492 2.557456 1.074250 1.801454 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 -1.412415 -0.000009 -0.277581 2 1 0 -1.804149 -0.000056 -1.279589 3 6 0 -0.977215 1.206373 0.256651 4 1 0 -1.300720 2.125807 -0.199164 5 1 0 -0.823174 1.278794 1.317330 6 6 0 -0.977228 -1.206344 0.256729 7 1 0 -1.300710 -2.125824 -0.199006 8 1 0 -0.823082 -1.278662 1.317394 9 6 0 1.412415 -0.000029 0.277581 10 1 0 1.804149 -0.000081 1.279589 11 6 0 0.977211 -1.206357 -0.256729 12 1 0 1.300677 -2.125842 0.199008 13 1 0 0.823067 -1.278673 -1.317394 14 6 0 0.977232 1.206360 -0.256651 15 1 0 1.300754 2.125789 0.199163 16 1 0 0.823187 1.278783 -1.317329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895933 4.0334518 2.4711596 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 231.7449510356 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\OPTIMIZE CHAIR FINAL\part d\chair_guess_ts_derivative_Ci_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322327 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.09D-12 8.26D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.32D-12 3.23D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.80D-14 7.91D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50751 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41870 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12138 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28952 1.29578 1.31540 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67664 Alpha virt. eigenvalues -- 1.77720 1.95816 2.00059 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303583 0.407692 0.438471 -0.044487 -0.049698 0.438495 2 H 0.407692 0.468771 -0.042395 -0.002380 0.002274 -0.042399 3 C 0.438471 -0.042395 5.372913 0.387631 0.397062 -0.112721 4 H -0.044487 -0.002380 0.387631 0.471788 -0.024087 0.003382 5 H -0.049698 0.002274 0.397062 -0.024087 0.474376 0.000558 6 C 0.438495 -0.042399 -0.112721 0.003382 0.000558 5.372937 7 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 8 H -0.049700 0.002274 0.000558 -0.000042 0.001850 0.397064 9 C -0.052701 0.000010 -0.055771 0.001084 -0.006375 -0.055773 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055773 0.000218 -0.018447 0.000187 0.000460 0.093315 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010547 13 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020977 14 C -0.055771 0.000219 0.093361 -0.010548 -0.020979 -0.018447 15 H 0.001084 -0.000016 -0.010548 -0.000291 -0.000563 0.000187 16 H -0.006375 0.000397 -0.020979 -0.000563 0.000957 0.000460 7 8 9 10 11 12 1 C -0.044485 -0.049700 -0.052701 0.000010 -0.055773 0.001084 2 H -0.002379 0.002274 0.000010 0.000004 0.000218 -0.000016 3 C 0.003382 0.000558 -0.055771 0.000219 -0.018447 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001850 -0.006375 0.000397 0.000460 -0.000011 6 C 0.387631 0.397064 -0.055773 0.000218 0.093315 -0.010547 7 H 0.471777 -0.024085 0.001084 -0.000016 -0.010547 -0.000291 8 H -0.024085 0.474369 -0.006377 0.000397 -0.020977 -0.000563 9 C 0.001084 -0.006377 5.303583 0.407692 0.438495 -0.044485 10 H -0.000016 0.000397 0.407692 0.468771 -0.042399 -0.002379 11 C -0.010547 -0.020977 0.438495 -0.042399 5.372937 0.387631 12 H -0.000291 -0.000563 -0.044485 -0.002379 0.387631 0.471777 13 H -0.000563 0.000957 -0.049700 0.002274 0.397064 -0.024085 14 C 0.000187 0.000460 0.438470 -0.042395 -0.112721 0.003382 15 H 0.000000 -0.000011 -0.044487 -0.002380 0.003382 -0.000062 16 H -0.000011 -0.000005 -0.049698 0.002274 0.000558 -0.000042 13 14 15 16 1 C -0.006377 -0.055771 0.001084 -0.006375 2 H 0.000397 0.000219 -0.000016 0.000397 3 C 0.000460 0.093361 -0.010548 -0.020979 4 H -0.000011 -0.010548 -0.000291 -0.000563 5 H -0.000005 -0.020979 -0.000563 0.000957 6 C -0.020977 -0.018447 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000957 0.000460 -0.000011 -0.000005 9 C -0.049700 0.438470 -0.044487 -0.049698 10 H 0.002274 -0.042395 -0.002380 0.002274 11 C 0.397064 -0.112721 0.003382 0.000558 12 H -0.024085 0.003382 -0.000062 -0.000042 13 H 0.474369 0.000558 -0.000042 0.001850 14 C 0.000558 5.372912 0.387631 0.397062 15 H -0.000042 0.387631 0.471788 -0.024087 16 H 0.001850 0.397062 -0.024087 0.474376 Mulliken charges: 1 1 C -0.225052 2 H 0.207328 3 C -0.433382 4 H 0.218414 5 H 0.223825 6 C -0.433382 7 H 0.218420 8 H 0.223828 9 C -0.225052 10 H 0.207328 11 C -0.433382 12 H 0.218420 13 H 0.223828 14 C -0.433382 15 H 0.218414 16 H 0.223825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017724 3 C 0.008858 6 C 0.008866 9 C -0.017724 11 C 0.008866 14 C 0.008858 APT charges: 1 1 C -0.212410 2 H 0.027392 3 C 0.084233 4 H 0.017985 5 H -0.009715 6 C 0.084222 7 H 0.018002 8 H -0.009709 9 C -0.212410 10 H 0.027392 11 C 0.084221 12 H 0.018002 13 H -0.009709 14 C 0.084235 15 H 0.017985 16 H -0.009715 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185018 3 C 0.092503 6 C 0.092515 9 C -0.185018 11 C 0.092513 14 C 0.092504 Electronic spatial extent (au): = 569.9670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3772 YY= -35.6387 ZZ= -36.8762 XY= 0.0001 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4132 YY= 3.3253 ZZ= 2.0879 XY= 0.0001 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0012 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6984 YYYY= -308.3046 ZZZZ= -86.4891 XXXY= 0.0005 XXXZ= 13.2322 YYYX= 0.0002 YYYZ= -0.0001 ZZZX= 2.6497 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4669 YYZZ= -68.8259 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317449510356D+02 E-N=-1.001829899130D+03 KE= 2.312257207180D+02 Exact polarizability: 64.156 0.000 70.958 5.794 0.000 49.769 Approx polarizability: 63.856 0.000 69.211 7.389 0.000 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8899 -0.0004 0.0004 0.0005 2.2550 5.7448 Low frequencies --- 8.2713 209.6328 395.8780 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0391799 2.5533718 0.4529726 Diagonal vibrational hyperpolarizability: 0.0000328 0.0072613 0.0000091 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8899 209.6328 395.8780 Red. masses -- 9.8846 2.2192 6.7691 Frc consts -- 3.8958 0.0575 0.6250 IR Inten -- 5.8304 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9683 Depolar (P) -- 0.2446 0.3202 0.3828 Depolar (U) -- 0.3931 0.4850 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 13 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.1605 421.9359 496.9465 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3637 0.0000 Raman Activ -- 17.2355 0.0000 3.8876 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 527.9385 574.7021 876.1737 Red. masses -- 1.5776 2.6357 1.6030 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5152 Raman Activ -- 0.0000 36.1790 0.0000 Depolar (P) -- 0.7500 0.7495 0.7366 Depolar (U) -- 0.8571 0.8568 0.8483 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 5 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 13 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 10 11 12 A A A Frequencies -- 876.6017 905.2646 909.6182 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0000 30.1271 0.0000 Raman Activ -- 9.7569 0.0000 0.7362 Depolar (P) -- 0.7227 0.3423 0.7500 Depolar (U) -- 0.8390 0.5100 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 4 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 5 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.25 8 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 9 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 12 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 13 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 14 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 15 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 16 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.0817 1087.1317 1097.1567 Red. masses -- 1.2972 1.9480 1.2742 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5097 0.0000 38.4087 Raman Activ -- 0.0000 36.3163 0.0000 Depolar (P) -- 0.6825 0.1277 0.7500 Depolar (U) -- 0.8113 0.2266 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 5 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 6 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 7 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 8 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.20 16 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.3598 1135.2422 1137.1322 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3470 2.7744 Raman Activ -- 3.5509 0.0000 0.0000 Depolar (P) -- 0.7500 0.7499 0.1408 Depolar (U) -- 0.8571 0.8571 0.2468 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 4 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.06 5 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 7 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 8 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 0.24 0.12 0.06 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1164.8614 1221.8275 1247.2727 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9695 12.5459 7.7203 Depolar (P) -- 0.6643 0.0862 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 5 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 8 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 16 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.0223 1367.9115 1391.3986 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2121 2.9451 0.0000 Raman Activ -- 0.0000 0.0000 23.8408 Depolar (P) -- 0.7500 0.5277 0.2107 Depolar (U) -- 0.8571 0.6909 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9843 1414.2521 1575.2768 Red. masses -- 1.3657 1.9617 1.4005 Frc consts -- 1.6042 2.3117 2.0476 IR Inten -- 0.0000 1.1725 4.9039 Raman Activ -- 26.1240 0.0005 0.0000 Depolar (P) -- 0.7500 0.7500 0.1419 Depolar (U) -- 0.8571 0.8571 0.2485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9838 1677.7041 1679.4374 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1988 11.4859 Raman Activ -- 18.3064 0.0000 0.0000 Depolar (P) -- 0.7500 0.2190 0.7500 Depolar (U) -- 0.8571 0.3593 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 5 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 8 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7088 1731.9579 3299.1178 Red. masses -- 1.2185 2.5156 1.0605 Frc consts -- 2.0279 4.4460 6.8005 IR Inten -- 0.0000 0.0000 18.9756 Raman Activ -- 18.7654 3.3495 0.0272 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 3 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 4 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.33 0.17 5 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.26 6 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 7 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.31 0.16 8 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 12 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.31 0.16 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 14 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.33 0.17 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.6218 3303.9090 3305.9906 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0104 0.0012 42.1609 Raman Activ -- 48.6297 148.5934 0.0035 Depolar (P) -- 0.7500 0.2704 0.4217 Depolar (U) -- 0.8571 0.4257 0.5933 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 0.11 -0.31 0.16 -0.10 0.30 -0.15 -0.11 0.31 -0.16 5 1 -0.05 -0.01 -0.31 0.04 0.01 0.23 0.05 0.02 0.33 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.11 -0.33 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 8 1 0.05 -0.01 0.33 0.04 -0.01 0.23 -0.06 0.02 -0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 -0.11 0.33 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 13 1 0.05 0.01 0.33 -0.04 -0.01 -0.23 0.06 0.02 0.33 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 0.31 0.16 0.10 0.30 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.31 -0.04 0.01 -0.23 -0.05 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.7717 3319.3659 3372.4064 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6177 0.0000 6.2163 Raman Activ -- 0.0000 320.6205 0.0021 Depolar (P) -- 0.7493 0.1409 0.5903 Depolar (U) -- 0.8567 0.2470 0.7424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 5 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 13 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 0.06 0.03 0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0270 3378.4070 3382.9204 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0010 43.3176 Raman Activ -- 124.7228 93.3431 0.0020 Depolar (P) -- 0.6440 0.7500 0.7500 Depolar (U) -- 0.7835 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 0.09 -0.28 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 5 1 0.06 0.03 0.35 -0.06 -0.03 -0.38 -0.06 -0.03 -0.36 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.10 0.28 0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.10 0.28 -0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 13 1 -0.06 -0.03 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.09 -0.28 -0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.35 -0.06 0.03 -0.38 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22465 447.44335 730.32160 X 0.99990 0.00000 0.01383 Y 0.00000 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22027 0.19357 0.11860 Rotational constants (GHZ): 4.58959 4.03345 2.47116 1 imaginary frequencies ignored. Zero-point vibrational energy 400695.7 (Joules/Mol) 95.76858 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.58 603.08 607.07 714.99 (Kelvin) 759.58 826.87 1260.62 1261.23 1302.47 1308.74 1466.23 1564.14 1578.56 1593.24 1633.36 1636.08 1675.97 1757.94 1794.54 1822.96 1968.12 2001.91 2031.53 2034.79 2266.47 2310.65 2413.84 2416.33 2418.16 2491.90 4746.69 4747.41 4753.58 4756.58 4772.09 4775.82 4852.13 4860.22 4860.77 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461346 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.851 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.354 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818784D-57 -57.086831 -131.447285 Total V=0 0.129402D+14 13.111939 30.191356 Vib (Bot) 0.218313D-69 -69.660921 -160.400198 Vib (Bot) 1 0.947588D+00 -0.023381 -0.053836 Vib (Bot) 2 0.451585D+00 -0.345261 -0.794992 Vib (Bot) 3 0.419176D+00 -0.377604 -0.869465 Vib (Bot) 4 0.415535D+00 -0.381392 -0.878187 Vib (Bot) 5 0.331621D+00 -0.479358 -1.103762 Vib (Bot) 6 0.303512D+00 -0.517824 -1.192333 Vib (Bot) 7 0.266555D+00 -0.574213 -1.322174 Vib (V=0) 0.345024D+01 0.537849 1.238444 Vib (V=0) 1 0.157141D+01 0.196290 0.451974 Vib (V=0) 2 0.117374D+01 0.069573 0.160197 Vib (V=0) 3 0.115246D+01 0.061627 0.141902 Vib (V=0) 4 0.115013D+01 0.060747 0.139875 Vib (V=0) 5 0.109998D+01 0.041384 0.095289 Vib (V=0) 6 0.108491D+01 0.035394 0.081497 Vib (V=0) 7 0.106661D+01 0.028007 0.064489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128320D+06 5.108293 11.762279 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014903 0.000019347 -0.000015711 2 1 0.000003884 -0.000003910 -0.000001102 3 6 -0.000026744 -0.000056692 -0.000003548 4 1 -0.000020509 0.000009970 0.000005456 5 1 -0.000021523 -0.000017324 -0.000003941 6 6 0.000057722 -0.000006732 -0.000017055 7 1 0.000006687 0.000024448 0.000002569 8 1 0.000022992 0.000003498 -0.000006440 9 6 0.000007865 -0.000022539 0.000016598 10 1 -0.000000168 0.000005607 0.000000638 11 6 0.000035324 0.000048661 0.000005290 12 1 0.000021995 -0.000011827 -0.000006279 13 1 0.000018538 0.000015492 0.000001165 14 6 -0.000058545 0.000018254 0.000014333 15 1 -0.000006939 -0.000022006 -0.000001906 16 1 -0.000025677 -0.000004248 0.000009932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058545 RMS 0.000021453 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072248 RMS 0.000020502 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08699 0.10403 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18075 0.36647 0.38830 Eigenvalues --- 0.38926 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47152 Eigenvalues --- 0.51464 0.54387 Eigenvectors required to have negative eigenvalues: R6 R9 R2 R12 R11 1 0.55170 -0.55169 -0.14749 -0.14749 0.14748 R3 D35 D10 D4 D41 1 0.14748 -0.11263 -0.11263 -0.11262 -0.11262 Angle between quadratic step and forces= 65.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036995 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R3 2.62537 -0.00007 0.00000 -0.00003 -0.00003 2.62534 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81862 -0.00002 0.00000 -0.00056 -0.00056 3.81806 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81868 -0.00001 0.00000 -0.00062 -0.00062 3.81806 R10 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R11 2.62537 -0.00007 0.00000 -0.00003 -0.00003 2.62534 R12 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R13 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A2 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A3 2.10363 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A4 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A5 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A6 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A7 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 A8 1.75503 0.00001 0.00000 0.00026 0.00026 1.75528 A9 1.68315 -0.00001 0.00000 0.00001 0.00001 1.68316 A10 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A11 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A12 1.77751 0.00001 0.00000 0.00011 0.00011 1.77762 A13 1.98647 0.00001 0.00000 0.00005 0.00005 1.98651 A14 1.75498 0.00002 0.00000 0.00031 0.00031 1.75528 A15 1.68313 -0.00001 0.00000 0.00003 0.00003 1.68316 A16 2.06259 0.00002 0.00000 0.00023 0.00023 2.06283 A17 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A18 2.10363 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A19 1.77751 0.00001 0.00000 0.00011 0.00011 1.77762 A20 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A21 1.68313 -0.00001 0.00000 0.00003 0.00003 1.68316 A22 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A23 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A24 1.98647 0.00001 0.00000 0.00005 0.00005 1.98651 A25 1.77756 0.00001 0.00000 0.00007 0.00007 1.77762 A26 1.75503 0.00001 0.00000 0.00025 0.00025 1.75528 A27 1.68315 -0.00001 0.00000 0.00001 0.00001 1.68316 A28 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A29 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A30 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 D1 0.31504 0.00001 0.00000 0.00053 0.00053 0.31556 D2 2.87082 0.00000 0.00000 0.00021 0.00021 2.87103 D3 -1.59241 0.00000 0.00000 0.00016 0.00016 -1.59224 D4 3.10224 0.00001 0.00000 0.00045 0.00045 3.10268 D5 -0.62516 0.00000 0.00000 0.00013 0.00013 -0.62503 D6 1.19479 -0.00001 0.00000 0.00008 0.00008 1.19487 D7 -0.31502 -0.00001 0.00000 -0.00054 -0.00054 -0.31556 D8 -2.87094 0.00000 0.00000 -0.00010 -0.00010 -2.87103 D9 1.59235 0.00001 0.00000 -0.00010 -0.00010 1.59224 D10 -3.10222 -0.00001 0.00000 -0.00046 -0.00046 -3.10268 D11 0.62505 0.00000 0.00000 -0.00001 -0.00001 0.62503 D12 -1.19485 0.00001 0.00000 -0.00002 -0.00002 -1.19487 D13 -0.95895 -0.00003 0.00000 -0.00055 -0.00055 -0.95950 D14 -3.10385 -0.00001 0.00000 -0.00068 -0.00068 -3.10453 D15 1.15922 -0.00002 0.00000 -0.00082 -0.00082 1.15839 D16 -3.10385 -0.00001 0.00000 -0.00069 -0.00069 -3.10453 D17 1.03444 0.00001 0.00000 -0.00082 -0.00082 1.03362 D18 -0.98568 -0.00001 0.00000 -0.00096 -0.00096 -0.98664 D19 1.15922 -0.00002 0.00000 -0.00082 -0.00082 1.15839 D20 -0.98568 -0.00001 0.00000 -0.00096 -0.00096 -0.98664 D21 -3.00580 -0.00002 0.00000 -0.00110 -0.00110 -3.00690 D22 0.95912 0.00003 0.00000 0.00038 0.00038 0.95950 D23 3.10401 0.00001 0.00000 0.00052 0.00052 3.10453 D24 -1.15904 0.00002 0.00000 0.00064 0.00064 -1.15839 D25 3.10401 0.00001 0.00000 0.00052 0.00052 3.10453 D26 -1.03427 -0.00001 0.00000 0.00066 0.00066 -1.03362 D27 0.98586 0.00001 0.00000 0.00078 0.00078 0.98664 D28 -1.15903 0.00002 0.00000 0.00064 0.00064 -1.15839 D29 0.98586 0.00000 0.00000 0.00078 0.00078 0.98664 D30 3.00600 0.00002 0.00000 0.00090 0.00090 3.00690 D31 1.59235 0.00001 0.00000 -0.00010 -0.00010 1.59224 D32 -0.31502 -0.00001 0.00000 -0.00055 -0.00055 -0.31556 D33 -2.87093 0.00000 0.00000 -0.00010 -0.00010 -2.87103 D34 -1.19485 0.00001 0.00000 -0.00002 -0.00002 -1.19487 D35 -3.10222 -0.00001 0.00000 -0.00046 -0.00046 -3.10268 D36 0.62505 0.00000 0.00000 -0.00002 -0.00002 0.62503 D37 -1.59241 0.00000 0.00000 0.00016 0.00016 -1.59224 D38 0.31504 0.00001 0.00000 0.00052 0.00052 0.31556 D39 2.87083 0.00000 0.00000 0.00021 0.00021 2.87103 D40 1.19479 -0.00001 0.00000 0.00008 0.00008 1.19487 D41 3.10224 0.00001 0.00000 0.00044 0.00044 3.10268 D42 -0.62516 0.00000 0.00000 0.00013 0.00013 -0.62503 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001454 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-1.501755D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0208 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1793 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1779 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5291 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0066 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8901 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8466 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8144 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5557 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4375 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0084 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8903 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.844 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5528 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4361 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1779 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1793 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5291 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8441 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5526 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4363 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0085 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8902 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8162 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8465 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5559 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4372 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0065 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8902 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8144 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0504 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4861 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2382 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7451 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8192 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4565 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0494 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4926 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2349 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7444 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8124 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4601 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.944 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.8375 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 66.4181 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.8375 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 59.269 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -56.4754 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 66.4182 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -56.4754 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -172.2197 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9534 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.8469 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -66.4078 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.8469 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -59.2595 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 56.4857 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -66.4078 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 56.4857 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 172.231 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2349 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0491 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4923 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.4601 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7441 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8127 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2383 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 18.0506 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 164.4863 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4565 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.7454 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -35.819 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RHF|3-21G|C6H10|KL1713|13-Oct-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ch air_guess_ts_derivative_Ci_opt_HF321G||0,1|C,-0.6098064817,1.270783501 3,-0.2919110002|H,-0.8716112159,1.5697593184,-1.2916851197|C,0.7155663 342,1.3975358759,0.1049293009|H,1.3692891485,2.0411980545,-0.457321754 |H,0.9508475646,1.3480476211,1.1519286273|C,-1.4694777471,0.4128079429 ,0.3825968615|H,-2.4811255543,0.3059065097,0.0319985525|H,-1.365234455 ,0.3041489305,1.4462357689|C,0.609768883,-1.2708004728,0.2919156446|H, 0.8714841777,-1.5698174358,1.2917008706|C,-0.7155644778,-1.3975315624, -0.1050080721|H,-1.3693577043,-2.0411838984,0.4571703075|H,-0.95079174 15,-1.3479063147,-1.1520069247|C,1.469498543,-0.4128017941,-0.38252083 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 14:50:24 2015.