Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2188. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst3 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ 1,5 hexadiene anti 631-g ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99807 -0.22515 -0.13518 C -1.88112 0.44553 0.14922 C -0.5594 -0.17858 0.50435 C 0.5594 0.17858 -0.50435 C 1.88112 -0.44553 -0.14922 C 2.99807 0.22515 0.13518 H -3.9234 0.28381 -0.39201 H -1.89649 1.5368 0.11672 H 1.89649 -1.5368 -0.11672 H 3.03127 1.31301 0.11767 H 3.9234 -0.28381 0.39201 H -3.03127 -1.31301 -0.11767 H -0.2436 0.16068 1.50163 H -0.6682 -1.26958 0.56282 H 0.6682 1.26958 -0.56282 H 0.2436 -0.16068 -1.50163 ------------------ qst2 opt+freq fail ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5594 -0.17858 0.50435 C -1.88112 0.44553 0.14922 C -2.99807 -0.22515 -0.13518 C 2.99807 0.22515 0.13518 C 1.88112 -0.44553 -0.14922 C 0.5594 0.17858 -0.50435 H -0.2436 0.16068 1.50163 H -1.89649 1.5368 0.11672 H 1.89649 -1.5368 -0.11672 H 0.6682 1.26958 -0.56282 H 0.2436 -0.16068 -1.50163 H -0.6682 -1.26958 0.56282 H -3.9234 0.28381 -0.39201 H -3.03127 -1.31301 -0.11767 H 3.03127 1.31301 0.11767 H 3.9234 -0.28381 0.39201 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02422 1.40877 0.81864 C 0.6685 1.04905 0.18286 C 0.62199 1.58019 -1.2619 C 0.10823 3.03196 -1.25881 C 0.62157 3.75548 0. C 2.16157 3.75546 0. H 2.36942 0.58742 1.41119 H -0.12134 1.49331 0.75179 H 0.2649 3.24939 0.87267 H 2.51824 4.25986 -0.87365 H 2.51824 4.25986 0.87365 H 2.73613 1.61608 0.04721 H -0.03586 0.97028 -1.84512 H 1.60449 1.55044 -1.68464 H 0.46459 3.53827 -2.13148 H -0.96177 3.03165 -1.25862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4892 6.0191 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.07 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 1.5481 6.0191 estimate D2E/DX2 ! ! R8 R(3,13) 1.07 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.07 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.54 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.07 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.07 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.54 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.07 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.07 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.07 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 97.644 28.1631 112.672 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 121.8701 109.7814 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 121.6516 109.7419 estimate D2E/DX2 ! ! A4 A(6,1,7) 152.6238 145.459 108.1899 estimate D2E/DX2 ! ! A5 A(6,1,12) 62.8398 95.9939 109.6058 estimate D2E/DX2 ! ! A6 A(7,1,12) 109.4712 116.4778 106.6601 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 125.2867 125.2867 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4712 118.9815 115.7271 estimate D2E/DX2 ! ! A9 A(3,2,8) 109.4712 115.7271 118.9815 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 112.672 28.1631 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.4712 109.7814 121.8701 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.4712 109.7419 121.6516 estimate D2E/DX2 ! ! A13 A(4,3,13) 109.4712 108.1899 145.459 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.4712 109.6058 95.9939 estimate D2E/DX2 ! ! A15 A(13,3,14) 109.4713 106.6601 116.4778 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.4712 112.672 28.1631 estimate D2E/DX2 ! ! A17 A(3,4,15) 109.4712 109.6058 95.9939 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.4713 108.1899 145.459 estimate D2E/DX2 ! ! A19 A(5,4,15) 109.4712 109.7419 121.6516 estimate D2E/DX2 ! ! A20 A(5,4,16) 109.4712 109.7814 121.8701 estimate D2E/DX2 ! ! A21 A(15,4,16) 109.4712 106.6601 116.4778 estimate D2E/DX2 ! ! A22 A(4,5,6) 109.4712 125.2867 125.2867 estimate D2E/DX2 ! ! A23 A(4,5,9) 109.4712 115.7271 118.9815 estimate D2E/DX2 ! ! A24 A(6,5,9) 109.4712 118.9815 115.7271 estimate D2E/DX2 ! ! A25 A(1,6,5) 86.8375 28.1631 112.672 estimate D2E/DX2 ! ! A26 A(1,6,10) 136.9988 95.9939 109.6058 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.2027 145.459 108.1899 estimate D2E/DX2 ! ! A28 A(5,6,10) 109.4712 121.6516 109.7419 estimate D2E/DX2 ! ! A29 A(5,6,11) 109.4712 121.8701 109.7814 estimate D2E/DX2 ! ! A30 A(10,6,11) 109.4713 116.4778 106.6601 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 43.6284 -26.2177 118.5281 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -76.3715 152.9621 -60.6754 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -140.2 -179.564 -120.8236 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 99.8001 -0.3843 59.9729 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -20.2 0.714 -3.9021 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -140.2 179.8938 176.8944 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 28.0949 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -87.3883 -22.81 57.4933 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 137.3262 137.7855 -58.4441 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -144.0367 -137.7855 58.4441 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 100.4801 19.4045 -64.0626 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -34.8054 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 136.1026 22.81 -57.4933 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 20.6194 180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -114.666 -19.4045 64.0626 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -87.5205 118.5281 -26.2177 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 152.4795 -120.8236 -179.564 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 32.4795 -3.9021 0.714 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 32.4795 -60.6754 152.9621 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -87.5205 59.9729 -0.3843 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 152.4795 176.8944 179.8938 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 35.2397 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 155.2397 57.4933 -22.81 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -84.7603 -58.4441 137.7855 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 155.2397 58.4441 -137.7855 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -84.7603 -64.0626 19.4045 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 35.2397 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -84.7603 -57.4933 22.81 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 35.2397 180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 155.2397 64.0626 -19.4045 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 59.9785 -118.5281 26.2177 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -60.0214 60.6754 -152.9621 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -60.0215 3.9021 -0.714 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 179.9786 -176.8944 -179.8938 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 179.9786 120.8236 179.564 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 59.9786 -59.9729 0.3843 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -79.3424 26.2177 -118.5281 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 59.8889 -0.714 3.9021 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 179.8889 179.564 120.8236 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 40.6576 -152.9621 60.6754 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 179.8889 -179.8938 -176.8944 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -60.1111 0.3843 -59.9729 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 2.024222 1.408772 0.818639 2 6 0 0.668500 1.049046 0.182861 3 6 0 0.621989 1.580188 -1.261897 4 6 0 0.108230 3.031960 -1.258810 5 6 0 0.621572 3.755477 0.000000 6 6 0 2.161572 3.755458 0.000000 7 1 0 2.369425 0.587420 1.411189 8 1 0 -0.121336 1.493314 0.751795 9 1 0 0.264899 3.249386 0.872672 10 1 0 2.518245 4.259857 -0.873652 11 1 0 2.518245 4.259857 0.873652 12 1 0 2.736131 1.616082 0.047206 13 1 0 -0.035861 0.970284 -1.845120 14 1 0 1.604486 1.550436 -1.684643 15 1 0 0.464594 3.538270 -2.131481 16 1 0 -0.961770 3.031646 -1.258621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514810 1.540000 0.000000 4 C 3.259073 2.514810 1.540000 0.000000 5 C 2.853878 2.713008 2.514809 1.540000 0.000000 6 C 2.489170 3.096348 2.948643 2.514810 1.540000 7 H 1.070000 2.148263 3.344324 4.268217 3.883687 8 H 2.148263 1.070000 2.148263 2.542177 2.496896 9 H 2.546761 2.340989 2.733151 2.148263 1.070000 10 H 3.352101 3.853191 3.305623 2.732078 2.148263 11 H 2.894091 3.769357 3.916245 3.444313 2.148263 12 H 1.070000 2.148263 2.486893 3.258260 3.008422 13 H 3.395854 2.148263 1.070000 2.148263 3.404995 14 H 2.542177 2.148263 1.070000 2.148263 2.943867 15 H 3.958586 3.404995 2.148263 1.070000 2.148263 16 H 3.983074 2.943868 2.148263 1.070000 2.148263 6 7 8 9 10 6 C 0.000000 7 H 3.474352 0.000000 8 H 3.300630 2.731178 0.000000 9 H 2.148263 3.435853 1.802103 0.000000 10 H 1.070000 4.327751 4.154903 3.024609 0.000000 11 H 1.070000 3.714550 3.825701 2.469538 1.747303 12 H 2.215689 1.747303 2.945613 3.075071 2.808024 13 H 3.998797 4.066390 2.650440 3.559656 4.276505 14 H 2.830281 3.331171 2.986294 3.349743 2.972141 15 H 2.733152 4.988627 3.583077 3.024610 2.514022 16 H 3.444314 4.919247 2.667315 2.468712 3.710419 11 12 13 14 15 11 H 0.000000 12 H 2.778495 0.000000 13 H 4.973577 3.417878 0.000000 14 H 3.836768 2.069838 1.747303 0.000000 15 H 3.710659 3.688003 2.631922 2.334631 0.000000 16 H 4.262111 4.169351 2.334632 2.993518 1.747303 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 1.479726 1.005998 -0.011152 2 6 0 1.378155 -0.472362 0.408055 3 6 0 0.395363 -1.204106 -0.524828 4 6 0 -1.035721 -1.065868 0.026977 5 6 0 -1.202637 0.318887 0.679811 6 6 0 -0.948978 1.415737 -0.370987 7 1 0 2.496682 1.329598 0.066192 8 1 0 1.025571 -0.533739 1.416429 9 1 0 -0.500416 0.422734 1.480436 10 1 0 -1.649954 1.310706 -1.172549 11 1 0 -1.066851 2.377863 0.082137 12 1 0 1.147120 1.113627 -1.022433 13 1 0 0.658480 -2.239868 -0.578365 14 1 0 0.443720 -0.772812 -1.502860 15 1 0 -1.738195 -1.169860 -0.773408 16 1 0 -1.211598 -1.827964 0.757167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3839984 3.7984325 2.4966830 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 228.1674521868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724504. 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) = -231.432641597 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0021 ********************************************************************** 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 -- -11.19758 -11.19097 -11.18618 -11.18360 -11.16951 Alpha occ. eigenvalues -- -11.16541 -1.10640 -0.99973 -0.95954 -0.86235 Alpha occ. eigenvalues -- -0.81015 -0.73949 -0.65260 -0.60005 -0.58257 Alpha occ. eigenvalues -- -0.55779 -0.53765 -0.52108 -0.49418 -0.46380 Alpha occ. eigenvalues -- -0.44824 -0.34636 -0.28959 Alpha virt. eigenvalues -- 0.05794 0.11016 0.27275 0.28891 0.30987 Alpha virt. eigenvalues -- 0.32075 0.33805 0.35399 0.37085 0.38066 Alpha virt. eigenvalues -- 0.39346 0.40174 0.42819 0.45710 0.47009 Alpha virt. eigenvalues -- 0.51127 0.52926 0.86993 0.95976 0.98581 Alpha virt. eigenvalues -- 0.98877 1.01578 1.02136 1.02625 1.05038 Alpha virt. eigenvalues -- 1.05312 1.06157 1.09543 1.10290 1.13070 Alpha virt. eigenvalues -- 1.17953 1.20535 1.21645 1.29498 1.32814 Alpha virt. eigenvalues -- 1.36011 1.37323 1.38572 1.40651 1.42072 Alpha virt. eigenvalues -- 1.44085 1.45836 1.47177 1.47746 1.60026 Alpha virt. eigenvalues -- 1.76349 1.97599 2.05825 2.25876 2.57220 Alpha virt. eigenvalues -- 2.70154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.468506 0.437527 -0.100210 0.003539 -0.031869 -0.042124 2 C 0.437527 5.488209 0.281666 -0.081784 -0.078260 -0.017574 3 C -0.100210 0.281666 5.564043 0.179144 -0.073108 -0.012160 4 C 0.003539 -0.081784 0.179144 5.569284 0.277847 -0.103375 5 C -0.031869 -0.078260 -0.073108 0.277847 5.447580 0.470707 6 C -0.042124 -0.017574 -0.012160 -0.103375 0.470707 5.465937 7 H 0.361707 -0.045344 0.004177 -0.000084 0.000674 0.002006 8 H -0.063284 0.380115 -0.068234 0.005084 -0.001442 0.001224 9 H 0.007167 0.006413 0.003927 -0.064247 0.374826 -0.057317 10 H 0.000708 0.000694 0.000390 -0.003657 -0.049682 0.364612 11 H -0.000618 0.000165 -0.000073 0.003779 -0.045186 0.370523 12 H 0.371601 -0.054603 -0.008193 0.001480 -0.002491 -0.016956 13 H 0.002739 -0.038220 0.382224 -0.039419 0.003830 0.000317 14 H -0.008417 -0.040727 0.384506 -0.043282 0.000989 0.005324 15 H -0.000150 0.003882 -0.038504 0.383259 -0.041066 -0.003147 16 H -0.000102 0.000786 -0.047928 0.383621 -0.043570 0.004397 7 8 9 10 11 12 1 C 0.361707 -0.063284 0.007167 0.000708 -0.000618 0.371601 2 C -0.045344 0.380115 0.006413 0.000694 0.000165 -0.054603 3 C 0.004177 -0.068234 0.003927 0.000390 -0.000073 -0.008193 4 C -0.000084 0.005084 -0.064247 -0.003657 0.003779 0.001480 5 C 0.000674 -0.001442 0.374826 -0.049682 -0.045186 -0.002491 6 C 0.002006 0.001224 -0.057317 0.364612 0.370523 -0.016956 7 H 0.482010 -0.000112 0.000134 0.000010 -0.000056 -0.038117 8 H -0.000112 0.524161 -0.001742 -0.000029 -0.000010 0.004023 9 H 0.000134 -0.001742 0.511068 0.003450 -0.002149 -0.000200 10 H 0.000010 -0.000029 0.003450 0.507101 -0.035793 -0.000731 11 H -0.000056 -0.000010 -0.002149 -0.035793 0.488491 -0.000091 12 H -0.038117 0.004023 -0.000200 -0.000731 -0.000091 0.530968 13 H -0.000089 -0.000631 -0.000141 -0.000012 0.000001 -0.000023 14 H 0.000307 0.003652 -0.000074 -0.000242 -0.000017 0.004321 15 H 0.000002 -0.000113 0.003268 0.003314 -0.000040 -0.000045 16 H 0.000003 0.001201 -0.001780 -0.000057 -0.000067 -0.000021 13 14 15 16 1 C 0.002739 -0.008417 -0.000150 -0.000102 2 C -0.038220 -0.040727 0.003882 0.000786 3 C 0.382224 0.384506 -0.038504 -0.047928 4 C -0.039419 -0.043282 0.383259 0.383621 5 C 0.003830 0.000989 -0.041066 -0.043570 6 C 0.000317 0.005324 -0.003147 0.004397 7 H -0.000089 0.000307 0.000002 0.000003 8 H -0.000631 0.003652 -0.000113 0.001201 9 H -0.000141 -0.000074 0.003268 -0.001780 10 H -0.000012 -0.000242 0.003314 -0.000057 11 H 0.000001 -0.000017 -0.000040 -0.000067 12 H -0.000023 0.004321 -0.000045 -0.000021 13 H 0.479228 -0.022689 -0.000314 -0.003077 14 H -0.022689 0.494540 -0.003374 0.002986 15 H -0.000314 -0.003374 0.482965 -0.021027 16 H -0.003077 0.002986 -0.021027 0.505951 Mulliken charges: 1 1 C -0.406721 2 C -0.242944 3 C -0.451668 4 C -0.471189 5 C -0.209780 6 C -0.432393 7 H 0.232773 8 H 0.216138 9 H 0.217397 10 H 0.209924 11 H 0.221140 12 H 0.209076 13 H 0.236276 14 H 0.222198 15 H 0.231090 16 H 0.218684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035128 2 C -0.026806 3 C 0.006805 4 C -0.021415 5 C 0.007617 6 C -0.001329 Electronic spatial extent (au): = 579.5093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4099 Y= -0.2230 Z= -0.5190 Tot= 0.6979 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2064 YY= -38.5716 ZZ= -38.6783 XY= 1.1302 XZ= 0.6032 YZ= -1.0635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0543 YY= 1.5805 ZZ= 1.4738 XY= 1.1302 XZ= 0.6032 YZ= -1.0635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3418 YYY= -1.5455 ZZZ= -0.9608 XYY= -1.5273 XXY= 3.2566 XXZ= -5.1518 XZZ= -1.3956 YZZ= -1.0915 YYZ= -1.2772 XYZ= 0.5990 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.3884 YYYY= -311.4345 ZZZZ= -114.9599 XXXY= 17.4161 XXXZ= 5.5129 YYYX= -5.7688 YYYZ= -0.2758 ZZZX= 2.1086 ZZZY= -1.9036 XXYY= -114.2548 XXZZ= -83.4568 YYZZ= -74.8087 XXYZ= -2.7279 YYXZ= -1.4077 ZZXY= 1.0383 N-N= 2.281674521868D+02 E-N=-9.940162747600D+02 KE= 2.309457184992D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.084543584 -0.103319040 -0.078061116 2 6 0.109688250 0.081551297 0.015489957 3 6 -0.007439551 -0.012791367 0.028064820 4 6 -0.011392839 0.032675784 0.011290388 5 6 0.142380404 -0.063392637 -0.028130108 6 6 -0.150571380 0.102712149 0.007554068 7 1 0.006189678 0.017502830 0.046383131 8 1 -0.025784353 -0.044054574 0.012566168 9 1 -0.013231102 0.029686619 0.012166869 10 1 0.018049079 -0.016699756 -0.017048080 11 1 0.018498615 -0.017707003 0.015417727 12 1 0.009932253 -0.002490537 -0.000342945 13 1 -0.006530319 -0.005546855 -0.008375728 14 1 0.005686989 -0.002660344 -0.004031057 15 1 0.000183971 0.004103464 -0.009388798 16 1 -0.011116111 0.000429971 -0.003555297 ------------------------------------------------------------------- Cartesian Forces: Max 0.150571380 RMS 0.048375412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109300424 RMS 0.019194966 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00317 0.00499 0.00817 0.01073 0.02057 Eigenvalues --- 0.03019 0.03134 0.03773 0.04050 0.04794 Eigenvalues --- 0.05464 0.05760 0.06116 0.07014 0.07745 Eigenvalues --- 0.08565 0.08663 0.08685 0.09209 0.09369 Eigenvalues --- 0.09664 0.10664 0.12325 0.15537 0.16254 Eigenvalues --- 0.17651 0.21360 0.23278 0.26700 0.27186 Eigenvalues --- 0.28259 0.28519 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.372301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D12 D9 D14 D11 1 0.20996 0.20810 0.20576 0.20392 0.20206 D13 D8 D10 D7 D25 1 0.20016 0.19973 0.19830 0.19596 0.19114 QST in optimization variable space. Eigenvectors 1 and 20 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.07163 -0.07163 0.03611 0.09369 2 R2 -0.68791 0.68791 0.00933 0.00499 3 R3 -0.00023 0.00023 -0.00593 0.00817 4 R4 -0.00067 0.00067 0.01616 0.01073 5 R5 -0.01358 0.01358 -0.00404 0.02057 6 R6 -0.00179 0.00179 0.01711 0.03019 7 R7 0.41921 -0.41921 0.00230 0.03134 8 R8 -0.00358 0.00358 0.01036 0.03773 9 R9 -0.00313 0.00313 -0.00056 0.04050 10 R10 -0.02149 0.02149 -0.01308 0.04794 11 R11 -0.00313 0.00313 0.00185 0.05464 12 R12 -0.00358 0.00358 -0.01117 0.05760 13 R13 -0.01689 0.01689 0.00427 0.06116 14 R14 -0.00179 0.00179 0.01099 0.07014 15 R15 -0.00067 0.00067 -0.00339 0.07745 16 R16 -0.00023 0.00023 0.01165 0.08565 17 A1 0.11593 -0.11593 0.00201 0.08663 18 A2 -0.06203 0.06203 -0.00149 0.08685 19 A3 0.05599 -0.05599 0.00126 0.09209 20 A4 -0.05123 0.05123 0.00583 0.00317 21 A5 0.00652 -0.00652 -0.00286 0.09664 22 A6 -0.04592 0.04592 0.00066 0.10664 23 A7 -0.02836 0.02836 -0.00877 0.12325 24 A8 0.01997 -0.01997 -0.02005 0.15537 25 A9 -0.05570 0.05570 0.00390 0.16254 26 A10 -0.09954 0.09954 -0.00243 0.17651 27 A11 0.09748 -0.09748 0.01390 0.21360 28 A12 -0.02521 0.02521 0.01499 0.23278 29 A13 0.15711 -0.15711 0.01268 0.26700 30 A14 -0.04580 0.04580 -0.02324 0.27186 31 A15 -0.08403 0.08403 0.02817 0.28259 32 A16 -0.06854 0.06854 -0.06073 0.28519 33 A17 0.01428 -0.01428 0.01134 0.37229 34 A18 0.08037 -0.08037 0.00079 0.37230 35 A19 0.01584 -0.01584 0.00046 0.37230 36 A20 0.03797 -0.03797 -0.00030 0.37230 37 A21 -0.07993 0.07993 0.00674 0.37230 38 A22 -0.01077 0.01077 -0.00227 0.37230 39 A23 -0.05411 0.05411 0.00450 0.37230 40 A24 0.07755 -0.07755 0.00295 0.37230 41 A25 0.05929 -0.05929 0.00482 0.37230 42 A26 0.08719 -0.08719 0.00221 0.37230 43 A27 -0.07573 0.07573 0.000001000.00000 44 A28 -0.02568 0.02568 0.000001000.00000 45 A29 0.02044 -0.02044 0.000001000.00000 46 A30 -0.04416 0.04416 0.000001000.00000 47 D1 0.03483 -0.03483 0.000001000.00000 48 D2 0.10819 -0.10819 0.000001000.00000 49 D3 0.05119 -0.05119 0.000001000.00000 50 D4 0.12456 -0.12456 0.000001000.00000 51 D5 -0.00875 0.00875 0.000001000.00000 52 D6 0.06461 -0.06461 0.000001000.00000 53 D7 0.04384 -0.04384 0.000001000.00000 54 D8 -0.02488 0.02488 0.000001000.00000 55 D9 0.07517 -0.07517 0.000001000.00000 56 D10 -0.00060 0.00060 0.000001000.00000 57 D11 -0.06931 0.06931 0.000001000.00000 58 D12 0.03073 -0.03073 0.000001000.00000 59 D13 0.04914 -0.04914 0.000001000.00000 60 D14 -0.01958 0.01958 0.000001000.00000 61 D15 0.08046 -0.08046 0.000001000.00000 62 D16 0.13733 -0.13733 0.000001000.00000 63 D17 -0.05383 0.05383 0.000001000.00000 64 D18 0.00484 -0.00484 0.000001000.00000 65 D19 0.11030 -0.11030 0.000001000.00000 66 D20 -0.08085 0.08085 0.000001000.00000 67 D21 -0.02219 0.02219 0.000001000.00000 68 D22 -0.10786 0.10786 0.000001000.00000 69 D23 -0.12168 0.12168 0.000001000.00000 70 D24 -0.16160 0.16160 0.000001000.00000 71 D25 0.04678 -0.04678 0.000001000.00000 72 D26 0.03296 -0.03296 0.000001000.00000 73 D27 -0.00696 0.00696 0.000001000.00000 74 D28 0.01203 -0.01203 0.000001000.00000 75 D29 -0.00180 0.00180 0.000001000.00000 76 D30 -0.04172 0.04172 0.000001000.00000 77 D31 0.02113 -0.02113 0.000001000.00000 78 D32 -0.03412 0.03412 0.000001000.00000 79 D33 0.03591 -0.03591 0.000001000.00000 80 D34 -0.01934 0.01934 0.000001000.00000 81 D35 0.10085 -0.10085 0.000001000.00000 82 D36 0.04560 -0.04560 0.000001000.00000 83 D37 -0.11157 0.11157 0.000001000.00000 84 D38 0.00512 -0.00512 0.000001000.00000 85 D39 -0.05218 0.05218 0.000001000.00000 86 D40 -0.13694 0.13694 0.000001000.00000 87 D41 -0.02026 0.02026 0.000001000.00000 88 D42 -0.07755 0.07755 0.000001000.00000 RFO step: Lambda0=1.059944835D-01 Lambda=-4.08615364D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.114 Iteration 1 RMS(Cart)= 0.04452934 RMS(Int)= 0.00264465 Iteration 2 RMS(Cart)= 0.00345553 RMS(Int)= 0.00023264 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00023263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.08764 0.00000 0.00990 0.00998 2.92015 R2 4.70385 0.04629 0.00000 -0.22395 -0.22409 4.47976 R3 2.02201 0.01425 0.00000 0.00188 0.00188 2.02389 R4 2.02201 0.00637 0.00000 0.00065 0.00065 2.02266 R5 2.91018 -0.00445 0.00000 -0.00502 -0.00488 2.90530 R6 2.02201 0.00742 0.00000 0.00041 0.00041 2.02242 R7 2.91018 0.02258 0.00000 0.14845 0.14859 3.05877 R8 2.02201 0.01174 0.00000 0.00040 0.00040 2.02240 R9 2.02201 0.00689 0.00000 -0.00012 -0.00012 2.02189 R10 2.91018 -0.00667 0.00000 -0.00886 -0.00892 2.90126 R11 2.02201 0.00966 0.00000 0.00026 0.00026 2.02227 R12 2.02201 0.01112 0.00000 0.00031 0.00031 2.02232 R13 2.91018 -0.10930 0.00000 -0.02552 -0.02560 2.88458 R14 2.02201 0.00029 0.00000 -0.00057 -0.00057 2.02144 R15 2.02201 0.01206 0.00000 0.00143 0.00143 2.02344 R16 2.02201 0.01041 0.00000 0.00136 0.00136 2.02336 A1 1.70421 -0.00383 0.00000 0.03970 0.03986 1.74407 A2 1.91063 0.02910 0.00000 -0.01331 -0.01337 1.89726 A3 1.91063 0.00413 0.00000 0.02271 0.02264 1.93328 A4 2.66379 -0.02631 0.00000 -0.02617 -0.02625 2.63753 A5 1.09676 -0.00308 0.00000 0.00098 0.00053 1.09729 A6 1.91063 -0.00495 0.00000 -0.01568 -0.01565 1.89498 A7 1.91063 0.01054 0.00000 -0.00456 -0.00393 1.90670 A8 1.91063 0.00705 0.00000 0.01458 0.01448 1.92512 A9 1.91063 0.00386 0.00000 -0.01509 -0.01531 1.89532 A10 1.91063 0.01840 0.00000 -0.02835 -0.02897 1.88166 A11 1.91063 -0.00693 0.00000 0.03498 0.03471 1.94535 A12 1.91063 -0.00309 0.00000 -0.01207 -0.01288 1.89775 A13 1.91063 0.00283 0.00000 0.05755 0.05744 1.96807 A14 1.91063 -0.01242 0.00000 -0.02100 -0.02145 1.88919 A15 1.91063 0.00122 0.00000 -0.03110 -0.03051 1.88012 A16 1.91063 -0.01695 0.00000 -0.02601 -0.02586 1.88477 A17 1.91063 0.00106 0.00000 0.00335 0.00339 1.91402 A18 1.91063 0.00769 0.00000 0.03098 0.03093 1.94156 A19 1.91063 0.00351 0.00000 0.00506 0.00490 1.91554 A20 1.91063 0.00879 0.00000 0.01627 0.01646 1.92709 A21 1.91063 -0.00410 0.00000 -0.02964 -0.02963 1.88100 A22 1.91063 0.02401 0.00000 0.00330 0.00299 1.91362 A23 1.91063 0.00118 0.00000 -0.01469 -0.01486 1.89577 A24 1.91063 -0.00037 0.00000 0.03184 0.03210 1.94273 A25 1.51560 0.00479 0.00000 0.02127 0.02098 1.53658 A26 2.39108 -0.02445 0.00000 0.01992 0.01969 2.41077 A27 1.76632 -0.00349 0.00000 -0.02969 -0.02964 1.73668 A28 1.91063 0.00665 0.00000 -0.00247 -0.00300 1.90763 A29 1.91063 0.00906 0.00000 0.01378 0.01412 1.92475 A30 1.91063 0.01223 0.00000 -0.01181 -0.01173 1.89890 D1 0.76146 -0.00116 0.00000 0.00874 0.00869 0.77015 D2 -1.33293 -0.01667 0.00000 0.02108 0.02105 -1.31188 D3 -2.44695 -0.01082 0.00000 0.00867 0.00872 -2.43823 D4 1.74184 -0.02633 0.00000 0.02102 0.02108 1.76292 D5 -0.35256 0.00347 0.00000 -0.00477 -0.00500 -0.35756 D6 -2.44695 -0.01204 0.00000 0.00757 0.00736 -2.43959 D7 0.49035 -0.00659 0.00000 0.01389 0.01393 0.50427 D8 -1.52521 -0.01136 0.00000 -0.01599 -0.01620 -1.54142 D9 2.39680 0.00353 0.00000 0.03167 0.03148 2.42828 D10 -2.51392 0.00491 0.00000 0.00769 0.00786 -2.50605 D11 1.75371 0.00014 0.00000 -0.02219 -0.02227 1.73144 D12 -0.60747 0.01502 0.00000 0.02548 0.02542 -0.58205 D13 2.37544 0.00003 0.00000 0.01971 0.01988 2.39532 D14 0.35988 -0.00474 0.00000 -0.01018 -0.01024 0.34963 D15 -2.00130 0.01015 0.00000 0.03749 0.03744 -1.96386 D16 -1.52752 0.00584 0.00000 0.05363 0.05322 -1.47430 D17 2.66127 -0.00465 0.00000 -0.02091 -0.02114 2.64013 D18 0.56687 -0.00001 0.00000 0.00315 0.00328 0.57015 D19 0.56687 0.02330 0.00000 0.05946 0.05922 0.62609 D20 -1.52752 0.01281 0.00000 -0.01508 -0.01514 -1.54267 D21 2.66127 0.01745 0.00000 0.00898 0.00928 2.67054 D22 0.61505 0.00398 0.00000 -0.03923 -0.03898 0.57607 D23 2.70944 -0.00145 0.00000 -0.04692 -0.04661 2.66283 D24 -1.47935 -0.00111 0.00000 -0.06220 -0.06188 -1.54122 D25 2.70944 0.00849 0.00000 0.02149 0.02162 2.73107 D26 -1.47935 0.00306 0.00000 0.01380 0.01399 -1.46535 D27 0.61505 0.00340 0.00000 -0.00148 -0.00128 0.61377 D28 -1.47935 0.00411 0.00000 0.00578 0.00541 -1.47393 D29 0.61505 -0.00132 0.00000 -0.00191 -0.00222 0.61283 D30 2.70944 -0.00098 0.00000 -0.01719 -0.01749 2.69196 D31 1.04682 0.00062 0.00000 0.00840 0.00858 1.05540 D32 -1.04757 -0.01436 0.00000 -0.02362 -0.02341 -1.07098 D33 -1.04757 0.00756 0.00000 0.01713 0.01717 -1.03040 D34 3.14122 -0.00742 0.00000 -0.01489 -0.01482 3.12640 D35 3.14122 0.00505 0.00000 0.04038 0.04044 -3.10153 D36 1.04682 -0.00993 0.00000 0.00836 0.00846 1.05528 D37 -1.38479 0.00558 0.00000 -0.03674 -0.03661 -1.42139 D38 1.04526 -0.01710 0.00000 -0.00529 -0.00528 1.03998 D39 3.13965 0.00751 0.00000 -0.01283 -0.01289 3.12677 D40 0.70961 0.02151 0.00000 -0.03321 -0.03299 0.67662 D41 3.13965 -0.00117 0.00000 -0.00176 -0.00167 3.13799 D42 -1.04914 0.02343 0.00000 -0.00930 -0.00927 -1.05841 Item Value Threshold Converged? Maximum Force 0.109300 0.000450 NO RMS Force 0.019195 0.000300 NO Maximum Displacement 0.166692 0.001800 NO RMS Displacement 0.046602 0.001200 NO Predicted change in Energy= 8.483361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.030031 1.473987 0.803935 2 6 0 0.675919 1.049578 0.192263 3 6 0 0.604895 1.532276 -1.265685 4 6 0 0.092373 3.067581 -1.254503 5 6 0 0.630396 3.737815 0.017659 6 6 0 2.156449 3.703874 0.009389 7 1 0 2.399530 0.672046 1.410068 8 1 0 -0.132406 1.490754 0.737554 9 1 0 0.234718 3.223578 0.868102 10 1 0 2.517295 4.223141 -0.854714 11 1 0 2.543057 4.182208 0.885840 12 1 0 2.746299 1.678377 0.035287 13 1 0 -0.014639 0.893241 -1.859959 14 1 0 1.589836 1.511006 -1.683063 15 1 0 0.465585 3.578132 -2.117780 16 1 0 -0.976196 3.119856 -1.280603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545279 0.000000 3 C 2.513511 1.537418 0.000000 4 C 3.245186 2.550686 1.618631 0.000000 5 C 2.775271 2.694286 2.551867 1.535278 0.000000 6 C 2.370587 3.044782 2.957866 2.502539 1.526452 7 H 1.070997 2.143925 3.334721 4.261632 3.803627 8 H 2.163521 1.070218 2.135018 2.550529 2.479798 9 H 2.507656 2.318986 2.747832 2.133084 1.069698 10 H 3.247521 3.815539 3.326699 2.715769 2.134705 11 H 2.757601 3.712227 3.925260 3.439377 2.146974 12 H 1.070343 2.169448 2.509877 3.261407 2.952735 13 H 3.407972 2.170928 1.070210 2.259598 3.468879 14 H 2.525926 2.136588 1.069937 2.202041 2.961699 15 H 3.925728 3.431345 2.220586 1.070139 2.147734 16 H 4.011432 3.030655 2.240642 1.070164 2.156037 6 7 8 9 10 6 C 0.000000 7 H 3.348577 0.000000 8 H 3.266034 2.744678 0.000000 9 H 2.158963 3.389757 1.776092 0.000000 10 H 1.070759 4.213477 4.125794 3.029420 0.000000 11 H 1.070717 3.551992 3.797896 2.499543 1.741226 12 H 2.109795 1.738670 2.969061 3.064192 2.705618 13 H 4.013445 4.070653 2.667951 3.596521 4.302260 14 H 2.827386 3.305589 2.970844 3.358227 2.983625 15 H 2.720235 4.962982 3.587154 3.015709 2.494171 16 H 3.437822 4.962560 2.727437 2.468603 3.688238 11 12 13 14 15 11 H 0.000000 12 H 2.652153 0.000000 13 H 4.989842 3.439647 0.000000 14 H 3.826645 2.078015 1.728370 0.000000 15 H 3.701693 3.666937 2.739658 2.392891 0.000000 16 H 4.266991 4.203141 2.493603 3.055305 1.729050 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 1.478097 0.928043 -0.003421 2 6 0 1.341525 -0.550904 0.423133 3 6 0 0.356752 -1.261412 -0.519764 4 6 0 -1.140590 -0.988341 0.031020 5 6 0 -1.164244 0.408540 0.667607 6 6 0 -0.801709 1.456630 -0.381265 7 1 0 2.506059 1.216410 0.081267 8 1 0 0.964196 -0.615786 1.422523 9 1 0 -0.475228 0.422755 1.485720 10 1 0 -1.507908 1.412082 -1.184895 11 1 0 -0.829506 2.436895 0.048555 12 1 0 1.169614 1.059941 -1.019825 13 1 0 0.581887 -2.303972 -0.607707 14 1 0 0.439671 -0.826982 -1.494013 15 1 0 -1.835888 -1.027306 -0.781531 16 1 0 -1.431882 -1.729382 0.746043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3468693 3.8850819 2.5224538 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 228.2410832040 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= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999451 0.002278 0.005374 0.032626 Ang= 3.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724503. 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) = -231.425332677 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0025 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 -0.081753283 -0.110539851 -0.072284179 2 6 0.104662387 0.079879374 0.005408213 3 6 -0.008376727 0.010400521 0.029507337 4 6 -0.002132627 0.011396250 0.008071914 5 6 0.129733382 -0.062634918 -0.033747762 6 6 -0.145385305 0.112374683 0.013451057 7 1 0.005999671 0.019247568 0.047661023 8 1 -0.022357750 -0.044632406 0.015697539 9 1 -0.009345845 0.031415797 0.013461611 10 1 0.017505421 -0.018443068 -0.018289946 11 1 0.016643851 -0.018602752 0.014855332 12 1 0.007562053 -0.006709401 -0.003462860 13 1 -0.012561823 0.000063103 -0.005386694 14 1 0.006153145 0.000675968 -0.004638995 15 1 0.004259493 0.001019927 -0.009432608 16 1 -0.010606044 -0.004910794 -0.000870982 ------------------------------------------------------------------- Cartesian Forces: Max 0.145385305 RMS 0.047364334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106735736 RMS 0.019119802 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00279 0.00426 0.00821 0.00878 0.02014 Eigenvalues --- 0.03046 0.03111 0.03902 0.04068 0.04770 Eigenvalues --- 0.05446 0.05771 0.06087 0.07038 0.07564 Eigenvalues --- 0.07739 0.08414 0.08528 0.08539 0.08976 Eigenvalues --- 0.09686 0.10640 0.12167 0.15504 0.16215 Eigenvalues --- 0.17481 0.21590 0.22397 0.26634 0.27130 Eigenvalues --- 0.28287 0.28447 0.37210 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.372331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D10 D11 D4 D6 1 0.25871 0.24787 0.24300 -0.22472 -0.22065 D3 D5 D9 D15 D2 1 -0.21722 -0.21314 0.20264 0.19827 -0.19447 QST in optimization variable space. Eigenvectors 1 and 15 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06950 -0.06950 0.05852 0.07564 2 R2 -0.67410 0.67410 0.01354 0.00426 3 R3 0.00009 -0.00009 -0.01438 0.00821 4 R4 -0.00039 0.00039 0.00387 0.00878 5 R5 -0.01559 0.01559 -0.00296 0.02014 6 R6 -0.00152 0.00152 0.01407 0.03046 7 R7 0.44311 -0.44311 0.00536 0.03111 8 R8 -0.00327 0.00327 0.00887 0.03902 9 R9 -0.00285 0.00285 -0.00069 0.04068 10 R10 -0.02284 0.02284 0.01216 0.04770 11 R11 -0.00284 0.00284 0.00345 0.05446 12 R12 -0.00328 0.00328 -0.01330 0.05771 13 R13 -0.01973 0.01973 0.00341 0.06087 14 R14 -0.00156 0.00156 0.00882 0.07038 15 R15 -0.00037 0.00037 0.00945 0.00279 16 R16 0.00007 -0.00007 -0.00331 0.07739 17 A1 0.11589 -0.11589 -0.00973 0.08414 18 A2 -0.06005 0.06005 0.00970 0.08528 19 A3 0.05780 -0.05780 -0.00058 0.08539 20 A4 -0.05225 0.05225 0.00169 0.08976 21 A5 0.00200 -0.00200 -0.00593 0.09686 22 A6 -0.05191 0.05191 0.00098 0.10640 23 A7 -0.02688 0.02688 -0.00950 0.12167 24 A8 0.02335 -0.02335 -0.01993 0.15504 25 A9 -0.05319 0.05319 0.00604 0.16215 26 A10 -0.09933 0.09933 0.00044 0.17481 27 A11 0.10077 -0.10077 0.01011 0.21590 28 A12 -0.03076 0.03076 0.00839 0.22397 29 A13 0.15285 -0.15285 0.00452 0.26634 30 A14 -0.05146 0.05146 -0.02539 0.27130 31 A15 -0.08053 0.08053 0.02168 0.28287 32 A16 -0.06965 0.06965 -0.06052 0.28447 33 A17 0.01031 -0.01031 0.00430 0.37210 34 A18 0.07981 -0.07981 0.00236 0.37230 35 A19 0.01453 -0.01453 0.00009 0.37230 36 A20 0.04506 -0.04506 0.00002 0.37230 37 A21 -0.07902 0.07902 0.00018 0.37230 38 A22 -0.01635 0.01635 0.00012 0.37230 39 A23 -0.04795 0.04795 0.00013 0.37230 40 A24 0.07955 -0.07955 0.00005 0.37230 41 A25 0.06103 -0.06103 0.00014 0.37230 42 A26 0.08143 -0.08143 0.01392 0.37233 43 A27 -0.07314 0.07314 0.000001000.00000 44 A28 -0.03137 0.03137 0.000001000.00000 45 A29 0.02267 -0.02267 0.000001000.00000 46 A30 -0.04114 0.04114 0.000001000.00000 47 D1 0.03159 -0.03159 0.000001000.00000 48 D2 0.09933 -0.09933 0.000001000.00000 49 D3 0.05607 -0.05607 0.000001000.00000 50 D4 0.12381 -0.12381 0.000001000.00000 51 D5 -0.01038 0.01038 0.000001000.00000 52 D6 0.05737 -0.05737 0.000001000.00000 53 D7 0.04991 -0.04991 0.000001000.00000 54 D8 -0.01923 0.01923 0.000001000.00000 55 D9 0.08118 -0.08118 0.000001000.00000 56 D10 -0.00822 0.00822 0.000001000.00000 57 D11 -0.07737 0.07737 0.000001000.00000 58 D12 0.02304 -0.02304 0.000001000.00000 59 D13 0.05906 -0.05906 0.000001000.00000 60 D14 -0.01009 0.01009 0.000001000.00000 61 D15 0.09032 -0.09032 0.000001000.00000 62 D16 0.13434 -0.13434 0.000001000.00000 63 D17 -0.05530 0.05530 0.000001000.00000 64 D18 0.00277 -0.00277 0.000001000.00000 65 D19 0.11474 -0.11474 0.000001000.00000 66 D20 -0.07490 0.07490 0.000001000.00000 67 D21 -0.01683 0.01683 0.000001000.00000 68 D22 -0.10172 0.10172 0.000001000.00000 69 D23 -0.11967 0.11967 0.000001000.00000 70 D24 -0.16124 0.16124 0.000001000.00000 71 D25 0.05656 -0.05656 0.000001000.00000 72 D26 0.03861 -0.03861 0.000001000.00000 73 D27 -0.00296 0.00296 0.000001000.00000 74 D28 0.01551 -0.01551 0.000001000.00000 75 D29 -0.00244 0.00244 0.000001000.00000 76 D30 -0.04401 0.04401 0.000001000.00000 77 D31 0.01821 -0.01821 0.000001000.00000 78 D32 -0.03925 0.03925 0.000001000.00000 79 D33 0.03891 -0.03891 0.000001000.00000 80 D34 -0.01855 0.01855 0.000001000.00000 81 D35 0.09951 -0.09951 0.000001000.00000 82 D36 0.04206 -0.04206 0.000001000.00000 83 D37 -0.11084 0.11084 0.000001000.00000 84 D38 0.00030 -0.00030 0.000001000.00000 85 D39 -0.05595 0.05595 0.000001000.00000 86 D40 -0.13063 0.13063 0.000001000.00000 87 D41 -0.01948 0.01948 0.000001000.00000 88 D42 -0.07574 0.07574 0.000001000.00000 RFO step: Lambda0=1.074947146D-01 Lambda=-4.02633367D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.179 Iteration 1 RMS(Cart)= 0.04530803 RMS(Int)= 0.00190117 Iteration 2 RMS(Cart)= 0.00250103 RMS(Int)= 0.00026021 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00026020 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92015 -0.08732 0.00000 0.00118 0.00131 2.92146 R2 4.47976 0.05267 0.00000 -0.21558 -0.21568 4.26408 R3 2.02389 0.01463 0.00000 0.00342 0.00342 2.02731 R4 2.02266 0.00627 0.00000 0.00125 0.00125 2.02391 R5 2.90530 -0.00523 0.00000 -0.00657 -0.00646 2.89884 R6 2.02242 0.00649 0.00000 0.00075 0.00075 2.02317 R7 3.05877 -0.00585 0.00000 0.15581 0.15592 3.21469 R8 2.02240 0.01023 0.00000 0.00086 0.00086 2.02326 R9 2.02189 0.00746 0.00000 0.00074 0.00074 2.02263 R10 2.90126 -0.00761 0.00000 -0.01130 -0.01139 2.88986 R11 2.02227 0.00958 0.00000 0.00112 0.00112 2.02339 R12 2.02232 0.01037 0.00000 0.00102 0.00102 2.02334 R13 2.88458 -0.10674 0.00000 -0.03787 -0.03801 2.84656 R14 2.02144 -0.00094 0.00000 -0.00100 -0.00100 2.02043 R15 2.02344 0.01172 0.00000 0.00246 0.00246 2.02590 R16 2.02336 0.00986 0.00000 0.00216 0.00216 2.02553 A1 1.74407 -0.00660 0.00000 0.04153 0.04179 1.78586 A2 1.89726 0.03095 0.00000 -0.00801 -0.00812 1.88914 A3 1.93328 0.00125 0.00000 0.02269 0.02258 1.95586 A4 2.63753 -0.02538 0.00000 -0.03345 -0.03359 2.60394 A5 1.09729 -0.00175 0.00000 0.00194 0.00142 1.09872 A6 1.89498 -0.00506 0.00000 -0.01901 -0.01900 1.87599 A7 1.90670 0.00897 0.00000 -0.00253 -0.00200 1.90470 A8 1.92512 0.00653 0.00000 0.01895 0.01896 1.94408 A9 1.89532 0.00347 0.00000 -0.01276 -0.01299 1.88233 A10 1.88166 0.02268 0.00000 -0.02222 -0.02310 1.85855 A11 1.94535 -0.00760 0.00000 0.03785 0.03725 1.98259 A12 1.89775 -0.00241 0.00000 -0.01409 -0.01495 1.88281 A13 1.96807 -0.00492 0.00000 0.05325 0.05285 2.02092 A14 1.88919 -0.01365 0.00000 -0.02950 -0.02976 1.85942 A15 1.88012 0.00535 0.00000 -0.02900 -0.02819 1.85193 A16 1.88477 -0.01155 0.00000 -0.02519 -0.02514 1.85963 A17 1.91402 -0.00282 0.00000 -0.00293 -0.00290 1.91112 A18 1.94156 0.00285 0.00000 0.02936 0.02936 1.97092 A19 1.91554 0.00386 0.00000 0.00556 0.00538 1.92092 A20 1.92709 0.00787 0.00000 0.02160 0.02168 1.94877 A21 1.88100 -0.00007 0.00000 -0.02812 -0.02805 1.85295 A22 1.91362 0.01871 0.00000 0.00338 0.00306 1.91668 A23 1.89577 0.00255 0.00000 -0.01027 -0.01054 1.88523 A24 1.94273 -0.00110 0.00000 0.03510 0.03527 1.97801 A25 1.53658 0.00682 0.00000 0.02554 0.02533 1.56191 A26 2.41077 -0.02908 0.00000 0.00959 0.00925 2.42001 A27 1.73668 -0.00137 0.00000 -0.03111 -0.03127 1.70541 A28 1.90763 0.00629 0.00000 -0.00212 -0.00242 1.90521 A29 1.92475 0.00942 0.00000 0.01932 0.01971 1.94447 A30 1.89890 0.01289 0.00000 -0.00845 -0.00859 1.89031 D1 0.77015 -0.00403 0.00000 0.00295 0.00292 0.77307 D2 -1.31188 -0.01782 0.00000 0.00865 0.00860 -1.30328 D3 -2.43823 -0.01381 0.00000 0.00128 0.00134 -2.43689 D4 1.76292 -0.02760 0.00000 0.00698 0.00703 1.76995 D5 -0.35756 0.00004 0.00000 -0.01341 -0.01365 -0.37121 D6 -2.43959 -0.01375 0.00000 -0.00771 -0.00796 -2.44755 D7 0.50427 -0.00750 0.00000 0.01538 0.01543 0.51970 D8 -1.54142 -0.01038 0.00000 -0.01797 -0.01808 -1.55949 D9 2.42828 0.00315 0.00000 0.03842 0.03819 2.46647 D10 -2.50605 0.00434 0.00000 0.01103 0.01119 -2.49486 D11 1.73144 0.00146 0.00000 -0.02232 -0.02231 1.70913 D12 -0.58205 0.01499 0.00000 0.03408 0.03396 -0.54809 D13 2.39532 -0.00294 0.00000 0.02090 0.02107 2.41639 D14 0.34963 -0.00582 0.00000 -0.01245 -0.01243 0.33720 D15 -1.96386 0.00771 0.00000 0.04395 0.04384 -1.92002 D16 -1.47430 0.00445 0.00000 0.06016 0.05978 -1.41452 D17 2.64013 -0.00011 0.00000 -0.01630 -0.01662 2.62350 D18 0.57015 -0.00062 0.00000 0.00558 0.00569 0.57584 D19 0.62609 0.01980 0.00000 0.07401 0.07378 0.69987 D20 -1.54267 0.01524 0.00000 -0.00246 -0.00263 -1.54529 D21 2.67054 0.01473 0.00000 0.01942 0.01969 2.69023 D22 0.57607 0.00359 0.00000 -0.03988 -0.03979 0.53628 D23 2.66283 -0.00025 0.00000 -0.04983 -0.04960 2.61324 D24 -1.54122 -0.00037 0.00000 -0.06828 -0.06811 -1.60933 D25 2.73107 0.00689 0.00000 0.02760 0.02780 2.75887 D26 -1.46535 0.00306 0.00000 0.01765 0.01800 -1.44735 D27 0.61377 0.00293 0.00000 -0.00080 -0.00051 0.61326 D28 -1.47393 0.00150 0.00000 0.00444 0.00395 -1.46998 D29 0.61283 -0.00234 0.00000 -0.00551 -0.00585 0.60698 D30 2.69196 -0.00247 0.00000 -0.02395 -0.02436 2.66759 D31 1.05540 -0.00042 0.00000 0.00642 0.00652 1.06192 D32 -1.07098 -0.01224 0.00000 -0.03234 -0.03215 -1.10313 D33 -1.03040 0.00765 0.00000 0.02177 0.02176 -1.00864 D34 3.12640 -0.00416 0.00000 -0.01698 -0.01690 3.10950 D35 -3.10153 0.00053 0.00000 0.03968 0.03968 -3.06185 D36 1.05528 -0.01129 0.00000 0.00093 0.00101 1.05629 D37 -1.42139 0.01032 0.00000 -0.03219 -0.03213 -1.45352 D38 1.03998 -0.01651 0.00000 -0.00907 -0.00906 1.03092 D39 3.12677 0.00902 0.00000 -0.00895 -0.00905 3.11772 D40 0.67662 0.02514 0.00000 -0.02033 -0.02013 0.65649 D41 3.13799 -0.00169 0.00000 0.00280 0.00294 3.14093 D42 -1.05841 0.02384 0.00000 0.00291 0.00295 -1.05545 Item Value Threshold Converged? Maximum Force 0.106736 0.000450 NO RMS Force 0.019120 0.000300 NO Maximum Displacement 0.174323 0.001800 NO RMS Displacement 0.046634 0.001200 NO Predicted change in Energy= 9.160980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032408 1.535608 0.785679 2 6 0 0.688322 1.043858 0.201179 3 6 0 0.586819 1.483458 -1.264974 4 6 0 0.079383 3.107066 -1.248166 5 6 0 0.639900 3.725365 0.033290 6 6 0 2.144508 3.654745 0.018682 7 1 0 2.432699 0.758266 1.407304 8 1 0 -0.143587 1.463984 0.728092 9 1 0 0.200220 3.217672 0.865184 10 1 0 2.513191 4.181846 -0.838962 11 1 0 2.565797 4.103279 0.896304 12 1 0 2.753495 1.739058 0.020370 13 1 0 0.005696 0.820052 -1.872023 14 1 0 1.573806 1.477009 -1.679005 15 1 0 0.475126 3.614084 -2.104194 16 1 0 -0.984642 3.212103 -1.304972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545971 0.000000 3 C 2.509508 1.534000 0.000000 4 C 3.228052 2.593885 1.701141 0.000000 5 C 2.701889 2.687193 2.591227 1.529249 0.000000 6 C 2.256455 2.995081 2.964567 2.483868 1.506336 7 H 1.072805 2.139895 3.327799 4.255171 3.729037 8 H 2.177935 1.070614 2.122778 2.579735 2.492076 9 H 2.488489 2.324782 2.773902 2.119690 1.069167 10 H 3.142162 3.776109 3.342707 2.691843 2.116227 11 H 2.624819 3.656251 3.930769 3.431246 2.143990 12 H 1.071007 2.186534 2.532178 3.260599 2.900495 13 H 3.418036 2.194137 1.070663 2.371721 3.531753 14 H 2.507672 2.122921 1.070330 2.253001 2.976448 15 H 3.885429 3.459228 2.292670 1.070731 2.146712 16 H 4.035351 3.125474 2.336516 1.070705 2.166454 6 7 8 9 10 6 C 0.000000 7 H 3.225045 0.000000 8 H 3.246240 2.756196 0.000000 9 H 2.165146 3.365492 1.792323 0.000000 10 H 1.072061 4.095496 4.111070 3.030442 0.000000 11 H 1.071862 3.386436 3.786151 2.526109 1.737840 12 H 2.010155 1.728713 2.994932 3.069076 2.600656 13 H 4.023029 4.080214 2.682822 3.643999 4.319305 14 H 2.819641 3.283229 2.956979 3.374840 2.984000 15 H 2.700943 4.931369 3.609374 3.008309 2.465131 16 H 3.426307 5.005595 2.810097 2.472551 3.659563 11 12 13 14 15 11 H 0.000000 12 H 2.528248 0.000000 13 H 4.999733 3.460653 0.000000 14 H 3.809667 2.085236 1.711087 0.000000 15 H 3.689608 3.635995 2.842689 2.440281 0.000000 16 H 4.271467 4.230847 2.650326 3.113858 1.712095 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 1.476638 0.843988 0.002953 2 6 0 1.304523 -0.630029 0.436169 3 6 0 0.310949 -1.318804 -0.508053 4 6 0 -1.244401 -0.892487 0.033260 5 6 0 -1.123585 0.500775 0.651989 6 6 0 -0.651883 1.482505 -0.388564 7 1 0 2.514103 1.101629 0.093494 8 1 0 0.915446 -0.701695 1.431005 9 1 0 -0.471035 0.432259 1.496146 10 1 0 -1.351239 1.497345 -1.200965 11 1 0 -0.580773 2.473909 0.012621 12 1 0 1.194623 0.998599 -1.018624 13 1 0 0.490994 -2.367279 -0.628898 14 1 0 0.425300 -0.883970 -1.479366 15 1 0 -1.918054 -0.867760 -0.798632 16 1 0 -1.652812 -1.598715 0.726694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3349163 3.9500936 2.5426026 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 228.4484245914 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999392 0.003169 0.005711 0.034260 Ang= 4.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724561. 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) = -231.417062663 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0027 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 -0.076720569 -0.116478570 -0.067163933 2 6 0.096762433 0.078692213 -0.005306516 3 6 -0.003767311 0.023156619 0.030934409 4 6 0.003734067 0.000420005 0.006330020 5 6 0.112382591 -0.060902802 -0.039430659 6 6 -0.136356805 0.121690868 0.020826765 7 1 0.005177454 0.021915771 0.048377029 8 1 -0.018005524 -0.043874586 0.018530519 9 1 -0.005555587 0.031250950 0.014761445 10 1 0.017087729 -0.021092380 -0.018964039 11 1 0.013997075 -0.018616674 0.013506377 12 1 0.005728549 -0.012491505 -0.006961086 13 1 -0.018170567 0.004215393 -0.002826185 14 1 0.006366282 0.003364271 -0.005397341 15 1 0.007857442 -0.002028757 -0.009338621 16 1 -0.010517260 -0.009220817 0.002121816 ------------------------------------------------------------------- Cartesian Forces: Max 0.136356805 RMS 0.046177433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100071637 RMS 0.019143944 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00282 0.00431 0.00862 0.00944 0.01963 Eigenvalues --- 0.03020 0.03079 0.03968 0.04124 0.04692 Eigenvalues --- 0.05424 0.05775 0.05916 0.06130 0.07021 Eigenvalues --- 0.07689 0.08386 0.08416 0.08452 0.08757 Eigenvalues --- 0.09735 0.10681 0.12115 0.15511 0.16101 Eigenvalues --- 0.17322 0.20707 0.22423 0.26498 0.27130 Eigenvalues --- 0.28232 0.28415 0.37199 0.37223 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.372331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D9 D14 D8 D13 1 0.20604 0.20514 0.20459 0.20369 0.20002 D7 D25 D28 D27 D26 1 0.19912 0.19638 0.19332 0.19224 0.19072 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06720 -0.06720 0.07466 0.05916 2 R2 -0.65841 0.65841 0.01421 0.00431 3 R3 0.00043 -0.00043 0.00814 0.00862 4 R4 -0.00011 0.00011 0.01460 0.00944 5 R5 -0.01747 0.01747 -0.00322 0.01963 6 R6 -0.00125 0.00125 0.01404 0.03020 7 R7 0.46576 -0.46576 -0.00380 0.03079 8 R8 -0.00297 0.00297 0.00590 0.03968 9 R9 -0.00255 0.00255 0.00043 0.04124 10 R10 -0.02432 0.02432 0.01068 0.04692 11 R11 -0.00253 0.00253 0.00401 0.05424 12 R12 -0.00297 0.00297 0.01546 0.05775 13 R13 -0.02272 0.02272 0.00396 0.00282 14 R14 -0.00134 0.00134 -0.00264 0.06130 15 R15 -0.00005 0.00005 0.00523 0.07021 16 R16 0.00037 -0.00037 -0.00152 0.07689 17 A1 0.11605 -0.11605 0.00343 0.08386 18 A2 -0.05823 0.05823 0.00282 0.08416 19 A3 0.05925 -0.05925 0.01539 0.08452 20 A4 -0.05324 0.05324 0.00452 0.08757 21 A5 -0.00278 0.00278 -0.00938 0.09735 22 A6 -0.05833 0.05833 0.00133 0.10681 23 A7 -0.02533 0.02533 -0.00937 0.12115 24 A8 0.02709 -0.02709 -0.01908 0.15511 25 A9 -0.05009 0.05009 0.00841 0.16101 26 A10 -0.09959 0.09959 0.00250 0.17322 27 A11 0.10245 -0.10245 0.00868 0.20707 28 A12 -0.03681 0.03681 -0.00468 0.22423 29 A13 0.14736 -0.14736 -0.00206 0.26498 30 A14 -0.05635 0.05635 -0.02277 0.27130 31 A15 -0.07610 0.07610 -0.01136 0.28232 32 A16 -0.07084 0.07084 -0.06062 0.28415 33 A17 0.00583 -0.00583 -0.00019 0.37199 34 A18 0.07972 -0.07972 0.00783 0.37223 35 A19 0.01274 -0.01274 0.00060 0.37230 36 A20 0.05169 -0.05169 0.00000 0.37230 37 A21 -0.07765 0.07765 0.00007 0.37230 38 A22 -0.02156 0.02156 0.00004 0.37230 39 A23 -0.04129 0.04129 -0.00005 0.37230 40 A24 0.08072 -0.08072 0.00000 0.37230 41 A25 0.06303 -0.06303 0.00019 0.37230 42 A26 0.07510 -0.07510 0.01134 0.37233 43 A27 -0.07088 0.07088 0.000001000.00000 44 A28 -0.03605 0.03605 0.000001000.00000 45 A29 0.02478 -0.02478 0.000001000.00000 46 A30 -0.03809 0.03809 0.000001000.00000 47 D1 0.02825 -0.02825 0.000001000.00000 48 D2 0.08978 -0.08978 0.000001000.00000 49 D3 0.06166 -0.06166 0.000001000.00000 50 D4 0.12319 -0.12319 0.000001000.00000 51 D5 -0.01219 0.01219 0.000001000.00000 52 D6 0.04934 -0.04934 0.000001000.00000 53 D7 0.05624 -0.05624 0.000001000.00000 54 D8 -0.01323 0.01323 0.000001000.00000 55 D9 0.08711 -0.08711 0.000001000.00000 56 D10 -0.01504 0.01504 0.000001000.00000 57 D11 -0.08451 0.08451 0.000001000.00000 58 D12 0.01583 -0.01583 0.000001000.00000 59 D13 0.06871 -0.06871 0.000001000.00000 60 D14 -0.00076 0.00076 0.000001000.00000 61 D15 0.09958 -0.09958 0.000001000.00000 62 D16 0.13132 -0.13132 0.000001000.00000 63 D17 -0.05732 0.05732 0.000001000.00000 64 D18 0.00096 -0.00096 0.000001000.00000 65 D19 0.11921 -0.11921 0.000001000.00000 66 D20 -0.06943 0.06943 0.000001000.00000 67 D21 -0.01116 0.01116 0.000001000.00000 68 D22 -0.09589 0.09589 0.000001000.00000 69 D23 -0.11797 0.11797 0.000001000.00000 70 D24 -0.16145 0.16145 0.000001000.00000 71 D25 0.06706 -0.06706 0.000001000.00000 72 D26 0.04498 -0.04498 0.000001000.00000 73 D27 0.00150 -0.00150 0.000001000.00000 74 D28 0.01866 -0.01866 0.000001000.00000 75 D29 -0.00342 0.00342 0.000001000.00000 76 D30 -0.04690 0.04690 0.000001000.00000 77 D31 0.01422 -0.01422 0.000001000.00000 78 D32 -0.04503 0.04503 0.000001000.00000 79 D33 0.04137 -0.04137 0.000001000.00000 80 D34 -0.01788 0.01788 0.000001000.00000 81 D35 0.09759 -0.09759 0.000001000.00000 82 D36 0.03835 -0.03835 0.000001000.00000 83 D37 -0.11017 0.11017 0.000001000.00000 84 D38 -0.00479 0.00479 0.000001000.00000 85 D39 -0.06000 0.06000 0.000001000.00000 86 D40 -0.12390 0.12390 0.000001000.00000 87 D41 -0.01851 0.01851 0.000001000.00000 88 D42 -0.07373 0.07373 0.000001000.00000 RFO step: Lambda0=1.098912337D-01 Lambda=-3.88791045D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.221 Iteration 1 RMS(Cart)= 0.04633041 RMS(Int)= 0.00127796 Iteration 2 RMS(Cart)= 0.00163298 RMS(Int)= 0.00028882 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00028881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92146 -0.08594 0.00000 -0.00517 -0.00499 2.91647 R2 4.26408 0.05836 0.00000 -0.20669 -0.20674 4.05734 R3 2.02731 0.01408 0.00000 0.00407 0.00407 2.03138 R4 2.02391 0.00646 0.00000 0.00188 0.00188 2.02579 R5 2.89884 -0.00782 0.00000 -0.00907 -0.00898 2.88986 R6 2.02317 0.00589 0.00000 0.00112 0.00112 2.02429 R7 3.21469 -0.02309 0.00000 0.16450 0.16458 3.37927 R8 2.02326 0.00885 0.00000 0.00116 0.00116 2.02442 R9 2.02263 0.00794 0.00000 0.00144 0.00144 2.02407 R10 2.88986 -0.01011 0.00000 -0.01430 -0.01442 2.87544 R11 2.02339 0.00941 0.00000 0.00173 0.00173 2.02512 R12 2.02334 0.00943 0.00000 0.00141 0.00141 2.02474 R13 2.84656 -0.10007 0.00000 -0.04362 -0.04381 2.80275 R14 2.02043 -0.00107 0.00000 -0.00079 -0.00079 2.01964 R15 2.02590 0.01068 0.00000 0.00281 0.00281 2.02872 R16 2.02553 0.00877 0.00000 0.00241 0.00241 2.02794 A1 1.78586 -0.00865 0.00000 0.04215 0.04250 1.82835 A2 1.88914 0.03235 0.00000 -0.00383 -0.00398 1.88516 A3 1.95586 -0.00172 0.00000 0.02105 0.02083 1.97669 A4 2.60394 -0.02480 0.00000 -0.03840 -0.03858 2.56536 A5 1.09872 0.00132 0.00000 0.00532 0.00481 1.10352 A6 1.87599 -0.00606 0.00000 -0.02315 -0.02309 1.85289 A7 1.90470 0.00742 0.00000 -0.00094 -0.00051 1.90419 A8 1.94408 0.00530 0.00000 0.02085 0.02090 1.96498 A9 1.88233 0.00353 0.00000 -0.01103 -0.01128 1.87106 A10 1.85855 0.02468 0.00000 -0.01944 -0.02048 1.83808 A11 1.98259 -0.00774 0.00000 0.03946 0.03869 2.02129 A12 1.88281 -0.00120 0.00000 -0.01581 -0.01668 1.86613 A13 2.02092 -0.01125 0.00000 0.04801 0.04739 2.06832 A14 1.85942 -0.01363 0.00000 -0.03456 -0.03473 1.82470 A15 1.85193 0.00836 0.00000 -0.02619 -0.02528 1.82665 A16 1.85963 -0.00691 0.00000 -0.02457 -0.02464 1.83499 A17 1.91112 -0.00639 0.00000 -0.00809 -0.00807 1.90305 A18 1.97092 -0.00073 0.00000 0.02774 0.02780 1.99872 A19 1.92092 0.00437 0.00000 0.00610 0.00590 1.92681 A20 1.94877 0.00607 0.00000 0.02459 0.02459 1.97337 A21 1.85295 0.00363 0.00000 -0.02558 -0.02548 1.82747 A22 1.91668 0.01403 0.00000 0.00193 0.00158 1.91826 A23 1.88523 0.00396 0.00000 -0.00668 -0.00697 1.87827 A24 1.97801 -0.00247 0.00000 0.03598 0.03608 2.01408 A25 1.56191 0.00889 0.00000 0.02915 0.02905 1.59095 A26 2.42001 -0.03366 0.00000 -0.00087 -0.00130 2.41872 A27 1.70541 0.00054 0.00000 -0.03016 -0.03054 1.67487 A28 1.90521 0.00659 0.00000 -0.00176 -0.00180 1.90341 A29 1.94447 0.00921 0.00000 0.02266 0.02306 1.96753 A30 1.89031 0.01304 0.00000 -0.00611 -0.00649 1.88382 D1 0.77307 -0.00510 0.00000 0.00036 0.00038 0.77344 D2 -1.30328 -0.01746 0.00000 0.00183 0.00179 -1.30149 D3 -2.43689 -0.01561 0.00000 -0.00269 -0.00261 -2.43950 D4 1.76995 -0.02796 0.00000 -0.00122 -0.00120 1.76875 D5 -0.37121 -0.00345 0.00000 -0.02115 -0.02137 -0.39258 D6 -2.44755 -0.01580 0.00000 -0.01968 -0.01996 -2.46751 D7 0.51970 -0.00821 0.00000 0.01621 0.01622 0.53592 D8 -1.55949 -0.00956 0.00000 -0.01816 -0.01816 -1.57765 D9 2.46647 0.00238 0.00000 0.04191 0.04162 2.50810 D10 -2.49486 0.00471 0.00000 0.01382 0.01393 -2.48093 D11 1.70913 0.00337 0.00000 -0.02054 -0.02044 1.68869 D12 -0.54809 0.01531 0.00000 0.03953 0.03934 -0.50875 D13 2.41639 -0.00605 0.00000 0.02057 0.02073 2.43713 D14 0.33720 -0.00739 0.00000 -0.01380 -0.01364 0.32356 D15 -1.92002 0.00454 0.00000 0.04628 0.04614 -1.87388 D16 -1.41452 0.00324 0.00000 0.06297 0.06261 -1.35191 D17 2.62350 0.00399 0.00000 -0.01327 -0.01365 2.60985 D18 0.57584 -0.00103 0.00000 0.00639 0.00651 0.58235 D19 0.69987 0.01611 0.00000 0.08102 0.08080 0.78067 D20 -1.54529 0.01687 0.00000 0.00478 0.00454 -1.54075 D21 2.69023 0.01185 0.00000 0.02443 0.02470 2.71493 D22 0.53628 0.00282 0.00000 -0.04107 -0.04109 0.49519 D23 2.61324 0.00065 0.00000 -0.05215 -0.05194 2.56130 D24 -1.60933 0.00047 0.00000 -0.07223 -0.07214 -1.68147 D25 2.75887 0.00472 0.00000 0.03098 0.03117 2.79004 D26 -1.44735 0.00256 0.00000 0.01991 0.02032 -1.42704 D27 0.61326 0.00238 0.00000 -0.00018 0.00012 0.61338 D28 -1.46998 -0.00096 0.00000 0.00208 0.00152 -1.46846 D29 0.60698 -0.00312 0.00000 -0.00899 -0.00934 0.59764 D30 2.66759 -0.00330 0.00000 -0.02907 -0.02953 2.63806 D31 1.06192 -0.00196 0.00000 0.00477 0.00477 1.06669 D32 -1.10313 -0.01042 0.00000 -0.03666 -0.03652 -1.13965 D33 -1.00864 0.00730 0.00000 0.02534 0.02530 -0.98334 D34 3.10950 -0.00116 0.00000 -0.01609 -0.01600 3.09350 D35 -3.06185 -0.00376 0.00000 0.03795 0.03788 -3.02396 D36 1.05629 -0.01222 0.00000 -0.00348 -0.00341 1.05288 D37 -1.45352 0.01421 0.00000 -0.02878 -0.02878 -1.48230 D38 1.03092 -0.01650 0.00000 -0.01430 -0.01426 1.01665 D39 3.11772 0.00968 0.00000 -0.00892 -0.00903 3.10869 D40 0.65649 0.02769 0.00000 -0.01157 -0.01142 0.64507 D41 3.14093 -0.00301 0.00000 0.00291 0.00309 -3.13917 D42 -1.05545 0.02317 0.00000 0.00829 0.00832 -1.04713 Item Value Threshold Converged? Maximum Force 0.100072 0.000450 NO RMS Force 0.019144 0.000300 NO Maximum Displacement 0.178900 0.001800 NO RMS Displacement 0.046940 0.001200 NO Predicted change in Energy= 1.033241D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.031600 1.593502 0.764377 2 6 0 0.704515 1.034399 0.209296 3 6 0 0.569282 1.433440 -1.260762 4 6 0 0.069158 3.150189 -1.240053 5 6 0 0.647599 3.717052 0.048123 6 6 0 2.126624 3.608244 0.028425 7 1 0 2.466915 0.845154 1.401570 8 1 0 -0.151983 1.421897 0.722857 9 1 0 0.162656 3.225882 0.864093 10 1 0 2.505589 4.136160 -0.826092 11 1 0 2.584811 4.025480 0.904558 12 1 0 2.757682 1.795366 0.001982 13 1 0 0.025847 0.750062 -1.881492 14 1 0 1.557966 1.446192 -1.672554 15 1 0 0.491795 3.647661 -2.089951 16 1 0 -0.986913 3.306773 -1.330589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543330 0.000000 3 C 2.503034 1.529246 0.000000 4 C 3.208145 2.642132 1.788233 0.000000 5 C 2.633998 2.688093 2.633286 1.521620 0.000000 6 C 2.147054 2.946148 2.969358 2.460085 1.483153 7 H 1.074960 2.136208 3.321913 4.247423 3.659170 8 H 2.190710 1.071209 2.110710 2.624674 2.522366 9 H 2.483458 2.350526 2.809484 2.107583 1.068749 10 H 3.036341 3.733205 3.353046 2.660770 2.095717 11 H 2.498041 3.600759 3.933146 3.419649 2.140420 12 H 1.072002 2.199442 2.552373 3.256741 2.854375 13 H 3.425647 2.216491 1.071277 2.484739 3.593469 14 H 2.486898 2.106968 1.071090 2.303739 2.991037 15 H 3.838979 3.487252 2.365657 1.071647 2.144867 16 H 4.054085 3.224261 2.436389 1.071449 2.177340 6 7 8 9 10 6 C 0.000000 7 H 3.104189 0.000000 8 H 3.233326 2.766209 0.000000 9 H 2.168344 3.356540 1.836657 0.000000 10 H 1.073550 3.974254 4.102335 3.028972 0.000000 11 H 1.073140 3.221086 3.781759 2.551045 1.735994 12 H 1.919755 1.716477 3.020810 3.086061 2.495712 13 H 4.028679 4.092231 2.695481 3.699546 4.327661 14 H 2.809123 3.261545 2.943214 3.398348 2.974965 15 H 2.676143 4.893451 3.644223 3.002101 2.427207 16 H 3.410560 5.045116 2.909726 2.478847 3.624909 11 12 13 14 15 11 H 0.000000 12 H 2.412040 0.000000 13 H 5.003872 3.478945 0.000000 14 H 3.787960 2.089333 1.695772 0.000000 15 H 3.672948 3.597419 2.942218 2.481412 0.000000 16 H 4.274299 4.252304 2.804630 3.170980 1.696884 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 1.442768 0.813204 0.007783 2 6 0 1.291950 -0.658198 0.448349 3 6 0 0.313118 -1.364027 -0.490951 4 6 0 -1.311577 -0.831527 0.033060 5 6 0 -1.101952 0.550231 0.634831 6 6 0 -0.560922 1.472100 -0.393366 7 1 0 2.478727 1.084033 0.102548 8 1 0 0.901767 -0.752343 1.441516 9 1 0 -0.498658 0.434045 1.509338 10 1 0 -1.244056 1.514511 -1.220432 11 1 0 -0.425720 2.470881 -0.024875 12 1 0 1.184582 0.975933 -1.019859 13 1 0 0.484076 -2.410738 -0.641961 14 1 0 0.440219 -0.926022 -1.460090 15 1 0 -1.953173 -0.772573 -0.823272 16 1 0 -1.808084 -1.508430 0.698857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3449856 3.9927688 2.5581707 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 228.7865823137 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.003972 0.006064 0.015666 Ang= 1.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724550. 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) = -231.407511645 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0028 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 -0.069492606 -0.119185039 -0.063224007 2 6 0.085988508 0.077110259 -0.017263642 3 6 0.004919483 0.027246058 0.033093162 4 6 0.007720660 -0.001918296 0.006480164 5 6 0.089808531 -0.057727646 -0.045797018 6 6 -0.122625905 0.127966996 0.030569989 7 1 0.003946572 0.025272419 0.048570891 8 1 -0.013263207 -0.042068099 0.021113480 9 1 -0.001945206 0.029722578 0.015992218 10 1 0.016719051 -0.024451483 -0.019185767 11 1 0.010738288 -0.017054902 0.011730726 12 1 0.004741325 -0.019825237 -0.010999433 13 1 -0.023486263 0.007271083 -0.000673191 14 1 0.006217433 0.005688707 -0.006435037 15 1 0.010961032 -0.005101253 -0.009114144 16 1 -0.010947696 -0.012946145 0.005141609 ------------------------------------------------------------------- Cartesian Forces: Max 0.127966996 RMS 0.044397183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088530018 RMS 0.018905462 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00262 0.00387 0.00821 0.01034 0.01904 Eigenvalues --- 0.02925 0.03064 0.03993 0.04217 0.04263 Eigenvalues --- 0.04654 0.05403 0.05806 0.06202 0.06977 Eigenvalues --- 0.07610 0.08232 0.08302 0.08462 0.08651 Eigenvalues --- 0.09793 0.10757 0.12108 0.15498 0.15946 Eigenvalues --- 0.17252 0.20054 0.22576 0.26382 0.27143 Eigenvalues --- 0.28152 0.28503 0.37187 0.37220 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.372351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D25 D28 D27 D30 D14 1 0.21747 0.21695 0.21672 0.21620 0.21512 D8 D26 D29 D15 D9 1 0.21466 0.21249 0.21197 0.20723 0.20677 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06493 -0.06493 0.08477 0.04263 2 R2 -0.64087 0.64087 0.01550 0.00387 3 R3 0.00075 -0.00075 0.00791 0.00821 4 R4 0.00018 -0.00018 0.01406 0.01034 5 R5 -0.01923 0.01923 -0.00328 0.01904 6 R6 -0.00098 0.00098 0.01205 0.02925 7 R7 0.48736 -0.48736 0.00567 0.03064 8 R8 -0.00267 0.00267 0.00224 0.03993 9 R9 -0.00225 0.00225 -0.00031 0.04217 10 R10 -0.02583 0.02583 -0.00034 0.00262 11 R11 -0.00222 0.00222 0.00814 0.04654 12 R12 -0.00266 0.00266 0.00356 0.05403 13 R13 -0.02543 0.02543 0.01744 0.05806 14 R14 -0.00110 0.00110 -0.00167 0.06202 15 R15 0.00025 -0.00025 0.00097 0.06977 16 R16 0.00066 -0.00066 0.00068 0.07610 17 A1 0.11628 -0.11628 0.00535 0.08232 18 A2 -0.05654 0.05654 -0.00074 0.08302 19 A3 0.06022 -0.06022 0.01103 0.08462 20 A4 -0.05411 0.05411 0.01437 0.08651 21 A5 -0.00766 0.00766 -0.01286 0.09793 22 A6 -0.06522 0.06522 0.00161 0.10757 23 A7 -0.02361 0.02361 -0.00862 0.12108 24 A8 0.03078 -0.03078 -0.01818 0.15498 25 A9 -0.04663 0.04663 0.00935 0.15946 26 A10 -0.10031 0.10031 -0.00494 0.17252 27 A11 0.10277 -0.10277 0.00578 0.20054 28 A12 -0.04294 0.04294 -0.00567 0.22576 29 A13 0.14077 -0.14077 0.00015 0.26382 30 A14 -0.06057 0.06057 -0.01876 0.27143 31 A15 -0.07094 0.07094 -0.00888 0.28152 32 A16 -0.07221 0.07221 -0.05730 0.28503 33 A17 0.00087 -0.00087 0.00198 0.37187 34 A18 0.08002 -0.08002 0.00697 0.37220 35 A19 0.01058 -0.01058 -0.00088 0.37229 36 A20 0.05778 -0.05778 0.00036 0.37230 37 A21 -0.07585 0.07585 0.00000 0.37230 38 A22 -0.02609 0.02609 0.00004 0.37230 39 A23 -0.03442 0.03442 0.00002 0.37230 40 A24 0.08094 -0.08094 0.00001 0.37230 41 A25 0.06514 -0.06514 0.00024 0.37230 42 A26 0.06835 -0.06835 0.01052 0.37235 43 A27 -0.06887 0.06887 0.000001000.00000 44 A28 -0.03951 0.03951 0.000001000.00000 45 A29 0.02652 -0.02652 0.000001000.00000 46 A30 -0.03522 0.03522 0.000001000.00000 47 D1 0.02512 -0.02512 0.000001000.00000 48 D2 0.07991 -0.07991 0.000001000.00000 49 D3 0.06819 -0.06819 0.000001000.00000 50 D4 0.12299 -0.12299 0.000001000.00000 51 D5 -0.01392 0.01392 0.000001000.00000 52 D6 0.04088 -0.04088 0.000001000.00000 53 D7 0.06258 -0.06258 0.000001000.00000 54 D8 -0.00687 0.00687 0.000001000.00000 55 D9 0.09269 -0.09269 0.000001000.00000 56 D10 -0.02113 0.02113 0.000001000.00000 57 D11 -0.09058 0.09058 0.000001000.00000 58 D12 0.00898 -0.00898 0.000001000.00000 59 D13 0.07800 -0.07800 0.000001000.00000 60 D14 0.00855 -0.00855 0.000001000.00000 61 D15 0.10811 -0.10811 0.000001000.00000 62 D16 0.12803 -0.12803 0.000001000.00000 63 D17 -0.05967 0.05967 0.000001000.00000 64 D18 -0.00059 0.00059 0.000001000.00000 65 D19 0.12328 -0.12328 0.000001000.00000 66 D20 -0.06443 0.06443 0.000001000.00000 67 D21 -0.00534 0.00534 0.000001000.00000 68 D22 -0.09007 0.09007 0.000001000.00000 69 D23 -0.11616 0.11616 0.000001000.00000 70 D24 -0.16172 0.16172 0.000001000.00000 71 D25 0.07769 -0.07769 0.000001000.00000 72 D26 0.05160 -0.05160 0.000001000.00000 73 D27 0.00604 -0.00604 0.000001000.00000 74 D28 0.02159 -0.02159 0.000001000.00000 75 D29 -0.00449 0.00449 0.000001000.00000 76 D30 -0.05006 0.05006 0.000001000.00000 77 D31 0.00920 -0.00920 0.000001000.00000 78 D32 -0.05137 0.05137 0.000001000.00000 79 D33 0.04332 -0.04332 0.000001000.00000 80 D34 -0.01725 0.01725 0.000001000.00000 81 D35 0.09509 -0.09509 0.000001000.00000 82 D36 0.03452 -0.03452 0.000001000.00000 83 D37 -0.10964 0.10964 0.000001000.00000 84 D38 -0.01005 0.01005 0.000001000.00000 85 D39 -0.06435 0.06435 0.000001000.00000 86 D40 -0.11716 0.11716 0.000001000.00000 87 D41 -0.01757 0.01757 0.000001000.00000 88 D42 -0.07187 0.07187 0.000001000.00000 RFO step: Lambda0=1.087249661D-01 Lambda=-3.74896898D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.249 Iteration 1 RMS(Cart)= 0.04691869 RMS(Int)= 0.00109216 Iteration 2 RMS(Cart)= 0.00127706 RMS(Int)= 0.00031238 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00031238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91647 -0.08256 0.00000 -0.00883 -0.00861 2.90786 R2 4.05734 0.06210 0.00000 -0.19808 -0.19809 3.85926 R3 2.03138 0.01280 0.00000 0.00411 0.00411 2.03549 R4 2.02579 0.00730 0.00000 0.00283 0.00283 2.02862 R5 2.88986 -0.01239 0.00000 -0.01298 -0.01290 2.87696 R6 2.02429 0.00551 0.00000 0.00144 0.00144 2.02573 R7 3.37927 -0.03143 0.00000 0.17422 0.17428 3.55355 R8 2.02442 0.00767 0.00000 0.00131 0.00131 2.02573 R9 2.02407 0.00828 0.00000 0.00200 0.00200 2.02606 R10 2.87544 -0.01416 0.00000 -0.01826 -0.01840 2.85705 R11 2.02512 0.00918 0.00000 0.00218 0.00218 2.02730 R12 2.02474 0.00846 0.00000 0.00158 0.00158 2.02633 R13 2.80275 -0.08853 0.00000 -0.04283 -0.04306 2.75969 R14 2.01964 -0.00057 0.00000 -0.00032 -0.00032 2.01933 R15 2.02872 0.00915 0.00000 0.00268 0.00268 2.03140 R16 2.02794 0.00753 0.00000 0.00242 0.00242 2.03036 A1 1.82835 -0.00979 0.00000 0.04283 0.04327 1.87163 A2 1.88516 0.03336 0.00000 -0.00042 -0.00060 1.88456 A3 1.97669 -0.00482 0.00000 0.01720 0.01676 1.99345 A4 2.56536 -0.02480 0.00000 -0.04280 -0.04306 2.52230 A5 1.10352 0.00591 0.00000 0.01232 0.01188 1.11541 A6 1.85289 -0.00770 0.00000 -0.02774 -0.02752 1.82537 A7 1.90419 0.00609 0.00000 0.00009 0.00044 1.90463 A8 1.96498 0.00357 0.00000 0.02097 0.02106 1.98604 A9 1.87106 0.00385 0.00000 -0.00902 -0.00928 1.86178 A10 1.83808 0.02488 0.00000 -0.01852 -0.01961 1.81847 A11 2.02129 -0.00702 0.00000 0.04017 0.03941 2.06070 A12 1.86613 0.00049 0.00000 -0.01609 -0.01695 1.84918 A13 2.06832 -0.01633 0.00000 0.04109 0.04033 2.10865 A14 1.82470 -0.01295 0.00000 -0.03789 -0.03800 1.78670 A15 1.82665 0.01034 0.00000 -0.02244 -0.02153 1.80512 A16 1.83499 -0.00283 0.00000 -0.02345 -0.02363 1.81136 A17 1.90305 -0.00981 0.00000 -0.01345 -0.01343 1.88961 A18 1.99872 -0.00349 0.00000 0.02524 0.02534 2.02406 A19 1.92681 0.00508 0.00000 0.00697 0.00674 1.93356 A20 1.97337 0.00381 0.00000 0.02616 0.02610 1.99947 A21 1.82747 0.00700 0.00000 -0.02177 -0.02168 1.80579 A22 1.91826 0.01011 0.00000 0.00034 -0.00003 1.91823 A23 1.87827 0.00556 0.00000 -0.00318 -0.00345 1.87482 A24 2.01408 -0.00449 0.00000 0.03441 0.03445 2.04853 A25 1.59095 0.01090 0.00000 0.03298 0.03298 1.62394 A26 2.41872 -0.03835 0.00000 -0.01238 -0.01286 2.40585 A27 1.67487 0.00279 0.00000 -0.02649 -0.02708 1.64779 A28 1.90341 0.00744 0.00000 -0.00148 -0.00124 1.90217 A29 1.96753 0.00851 0.00000 0.02387 0.02424 1.99176 A30 1.88382 0.01252 0.00000 -0.00467 -0.00529 1.87853 D1 0.77344 -0.00481 0.00000 -0.00008 0.00001 0.77345 D2 -1.30149 -0.01592 0.00000 -0.00197 -0.00195 -1.30344 D3 -2.43950 -0.01668 0.00000 -0.00602 -0.00602 -2.44551 D4 1.76875 -0.02779 0.00000 -0.00791 -0.00797 1.76078 D5 -0.39258 -0.00731 0.00000 -0.03050 -0.03072 -0.42330 D6 -2.46751 -0.01841 0.00000 -0.03239 -0.03267 -2.50019 D7 0.53592 -0.00899 0.00000 0.01560 0.01551 0.55143 D8 -1.57765 -0.00884 0.00000 -0.01724 -0.01714 -1.59480 D9 2.50810 0.00110 0.00000 0.04192 0.04157 2.54966 D10 -2.48093 0.00569 0.00000 0.01778 0.01776 -2.46317 D11 1.68869 0.00583 0.00000 -0.01505 -0.01489 1.67379 D12 -0.50875 0.01578 0.00000 0.04411 0.04382 -0.46493 D13 2.43713 -0.00945 0.00000 0.01727 0.01745 2.45458 D14 0.32356 -0.00931 0.00000 -0.01556 -0.01521 0.30835 D15 -1.87388 0.00064 0.00000 0.04360 0.04350 -1.83038 D16 -1.35191 0.00220 0.00000 0.06364 0.06329 -1.28862 D17 2.60985 0.00778 0.00000 -0.00940 -0.00984 2.60001 D18 0.58235 -0.00144 0.00000 0.00659 0.00670 0.58906 D19 0.78067 0.01240 0.00000 0.08359 0.08338 0.86404 D20 -1.54075 0.01798 0.00000 0.01054 0.01025 -1.53051 D21 2.71493 0.00876 0.00000 0.02653 0.02679 2.74172 D22 0.49519 0.00182 0.00000 -0.04191 -0.04198 0.45322 D23 2.56130 0.00138 0.00000 -0.05303 -0.05281 2.50848 D24 -1.68147 0.00131 0.00000 -0.07412 -0.07405 -1.75553 D25 2.79004 0.00212 0.00000 0.03188 0.03199 2.82204 D26 -1.42704 0.00168 0.00000 0.02076 0.02116 -1.40588 D27 0.61338 0.00161 0.00000 -0.00033 -0.00008 0.61330 D28 -1.46846 -0.00330 0.00000 -0.00145 -0.00205 -1.47051 D29 0.59764 -0.00374 0.00000 -0.01257 -0.01289 0.58475 D30 2.63806 -0.00381 0.00000 -0.03366 -0.03413 2.60393 D31 1.06669 -0.00406 0.00000 0.00168 0.00161 1.06830 D32 -1.13965 -0.00894 0.00000 -0.03947 -0.03939 -1.17904 D33 -0.98334 0.00654 0.00000 0.02717 0.02712 -0.95622 D34 3.09350 0.00167 0.00000 -0.01398 -0.01388 3.07963 D35 -3.02396 -0.00806 0.00000 0.03334 0.03323 -2.99074 D36 1.05288 -0.01293 0.00000 -0.00780 -0.00777 1.04511 D37 -1.48230 0.01766 0.00000 -0.02432 -0.02434 -1.50664 D38 1.01665 -0.01688 0.00000 -0.01962 -0.01952 0.99713 D39 3.10869 0.00939 0.00000 -0.01125 -0.01136 3.09732 D40 0.64507 0.02970 0.00000 -0.00342 -0.00332 0.64175 D41 -3.13917 -0.00483 0.00000 0.00128 0.00150 -3.13767 D42 -1.04713 0.02143 0.00000 0.00966 0.00966 -1.03747 Item Value Threshold Converged? Maximum Force 0.088530 0.000450 NO RMS Force 0.018905 0.000300 NO Maximum Displacement 0.179033 0.001800 NO RMS Displacement 0.047050 0.001200 NO Predicted change in Energy= 1.038478D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.028193 1.647758 0.740043 2 6 0 0.723718 1.022259 0.215710 3 6 0 0.553466 1.381926 -1.253785 4 6 0 0.061350 3.196697 -1.230184 5 6 0 0.651719 3.713222 0.062279 6 6 0 2.104335 3.564665 0.039779 7 1 0 2.500730 0.932991 1.392757 8 1 0 -0.155779 1.368966 0.721083 9 1 0 0.122497 3.246487 0.864742 10 1 0 2.495997 4.085898 -0.814901 11 1 0 2.598803 3.951578 0.911658 12 1 0 2.759540 1.843709 -0.020969 13 1 0 0.045269 0.683327 -1.888465 14 1 0 1.543000 1.417607 -1.664940 15 1 0 0.513943 3.678849 -2.074927 16 1 0 -0.983637 3.401513 -1.356091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538775 0.000000 3 C 2.494160 1.522419 0.000000 4 C 3.185825 2.693978 1.880460 0.000000 5 C 2.572973 2.696295 2.678921 1.511884 0.000000 6 C 2.042230 2.898428 2.973693 2.433515 1.460366 7 H 1.077134 2.133350 3.316257 4.237305 3.594259 8 H 2.201777 1.071972 2.098404 2.682385 2.565465 9 H 2.490615 2.393720 2.854904 2.096410 1.068581 10 H 2.929372 3.686328 3.358200 2.625004 2.075980 11 H 2.379629 3.546998 3.933911 3.405290 2.137615 12 H 1.073501 2.208024 2.569015 3.251616 2.818674 13 H 3.430914 2.236676 1.071972 2.598196 3.654237 14 H 2.464209 2.089107 1.072146 2.355729 3.007909 15 H 3.787129 3.514042 2.439609 1.072801 2.141918 16 H 4.067008 3.323622 2.540056 1.072286 2.187080 6 7 8 9 10 6 C 0.000000 7 H 2.985530 0.000000 8 H 3.223877 2.774574 0.000000 9 H 2.170134 3.359621 1.903459 0.000000 10 H 1.074970 3.848973 4.095471 3.026436 0.000000 11 H 1.074418 3.058258 3.780731 2.575160 1.734825 12 H 1.842464 1.701473 3.045507 3.115488 2.393155 13 H 4.032367 4.105854 2.705599 3.762433 4.328521 14 H 2.798396 3.240619 2.929389 3.429565 2.958132 15 H 2.648465 4.848906 3.688057 2.996969 2.383672 16 H 3.392733 5.078442 3.021795 2.485893 3.587356 11 12 13 14 15 11 H 0.000000 12 H 2.310572 0.000000 13 H 5.004267 3.493035 0.000000 14 H 3.764915 2.089060 1.682952 0.000000 15 H 3.652494 3.553757 3.037693 2.517988 0.000000 16 H 4.275410 4.268568 2.954760 3.227253 1.684157 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 1.339189 0.896240 0.011049 2 6 0 1.334231 -0.575513 0.460210 3 6 0 0.434130 -1.377732 -0.469318 4 6 0 -1.308099 -0.876045 0.029757 5 6 0 -1.130757 0.505815 0.616958 6 6 0 -0.594714 1.411336 -0.395642 7 1 0 2.344375 1.270535 0.109649 8 1 0 0.959921 -0.723158 1.453798 9 1 0 -0.575843 0.399192 1.523913 10 1 0 -1.255974 1.419100 -1.243130 11 1 0 -0.481925 2.426242 -0.061550 12 1 0 1.097060 1.041346 -1.024675 13 1 0 0.680100 -2.406000 -0.646203 14 1 0 0.534340 -0.927733 -1.437283 15 1 0 -1.913770 -0.838887 -0.854938 16 1 0 -1.832161 -1.565246 0.662339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3739149 4.0110158 2.5684669 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 229.2119673989 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999617 0.004279 0.006763 -0.026478 Ang= 3.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724595. 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) = -231.397937022 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0028 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 -0.059666911 -0.116264697 -0.061035766 2 6 0.071894155 0.074758136 -0.031252514 3 6 0.016926106 0.022813563 0.036836572 4 6 0.010799989 0.004295722 0.009095248 5 6 0.061625541 -0.053234370 -0.053399805 6 6 -0.103450114 0.127600447 0.043215700 7 1 0.002400475 0.029178312 0.047965815 8 1 -0.008528792 -0.039430175 0.023379808 9 1 0.001322066 0.027267635 0.017126640 10 1 0.016265012 -0.028262485 -0.018900867 11 1 0.007035802 -0.013195218 0.009820526 12 1 0.004697419 -0.028365313 -0.015408092 13 1 -0.028565235 0.009556007 0.001076964 14 1 0.005649535 0.007780147 -0.007751733 15 1 0.013497539 -0.008205971 -0.008754767 16 1 -0.011902589 -0.016291740 0.007986270 ------------------------------------------------------------------- Cartesian Forces: Max 0.127600447 RMS 0.041904344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076076831 RMS 0.018289233 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02876 0.00268 0.00693 0.01078 0.01138 Eigenvalues --- 0.01907 0.02858 0.03221 0.04115 0.04523 Eigenvalues --- 0.05036 0.05405 0.06010 0.06329 0.07179 Eigenvalues --- 0.07545 0.08100 0.08322 0.08492 0.09163 Eigenvalues --- 0.10688 0.10996 0.12175 0.15467 0.16335 Eigenvalues --- 0.17360 0.19707 0.22660 0.26331 0.27171 Eigenvalues --- 0.28490 0.28645 0.37182 0.37225 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.372431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 A5 D5 D12 1 0.60732 -0.42949 -0.17889 0.16780 -0.16557 D24 D14 D10 D2 A4 1 0.15419 0.14683 -0.13314 -0.12894 0.12837 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06288 -0.02428 0.02999 -0.02876 2 R2 -0.62184 0.60732 0.00948 0.00268 3 R3 0.00102 0.00257 0.00929 0.00693 4 R4 0.00047 -0.01697 0.02967 0.01078 5 R5 -0.02081 0.08292 0.04820 0.01138 6 R6 -0.00072 -0.00205 -0.01998 0.01907 7 R7 0.50792 -0.42949 -0.01318 0.02858 8 R8 -0.00239 0.00270 -0.00589 0.03221 9 R9 -0.00195 -0.00566 0.00184 0.04115 10 R10 -0.02725 0.09148 -0.01060 0.04523 11 R11 -0.00193 -0.00349 0.00375 0.05036 12 R12 -0.00238 0.00166 0.00219 0.05405 13 R13 -0.02757 -0.03847 0.03600 0.06010 14 R14 -0.00085 -0.00449 -0.00746 0.06329 15 R15 0.00052 0.00502 -0.01010 0.07179 16 R16 0.00092 0.00052 0.00452 0.07545 17 A1 0.11667 -0.11914 0.01077 0.08100 18 A2 -0.05481 0.00298 -0.00747 0.08322 19 A3 0.06046 0.04441 0.01696 0.08492 20 A4 -0.05493 0.12837 0.02729 0.09163 21 A5 -0.01247 -0.17889 -0.04722 0.10688 22 A6 -0.07260 0.07898 -0.04727 0.10996 23 A7 -0.02177 0.01702 -0.02179 0.12175 24 A8 0.03425 0.01584 -0.03528 0.15467 25 A9 -0.04297 0.03196 0.04443 0.16335 26 A10 -0.10133 0.07156 -0.02918 0.17360 27 A11 0.10204 -0.09811 0.00511 0.19707 28 A12 -0.04883 -0.01247 -0.01659 0.22660 29 A13 0.13334 -0.02849 -0.00309 0.26331 30 A14 -0.06405 0.08165 -0.02772 0.27171 31 A15 -0.06531 0.00912 -0.06613 0.28490 32 A16 -0.07382 0.02673 -0.08172 0.28645 33 A17 -0.00441 0.06448 0.00697 0.37182 34 A18 0.08067 -0.01015 0.01340 0.37225 35 A19 0.00806 -0.04491 0.01265 0.37229 36 A20 0.06326 -0.03232 -0.00049 0.37230 37 A21 -0.07369 -0.00194 0.00013 0.37230 38 A22 -0.02972 0.02026 -0.00028 0.37230 39 A23 -0.02763 0.01640 0.00013 0.37230 40 A24 0.08020 -0.02456 -0.00006 0.37230 41 A25 0.06732 -0.11353 0.00969 0.37230 42 A26 0.06134 0.10361 0.01065 0.37243 43 A27 -0.06708 -0.01834 0.000001000.00000 44 A28 -0.04158 0.01140 0.000001000.00000 45 A29 0.02771 -0.01821 0.000001000.00000 46 A30 -0.03285 0.01674 0.000001000.00000 47 D1 0.02237 -0.06644 0.000001000.00000 48 D2 0.07001 -0.12894 0.000001000.00000 49 D3 0.07557 0.04223 0.000001000.00000 50 D4 0.12321 -0.02027 0.000001000.00000 51 D5 -0.01546 0.16780 0.000001000.00000 52 D6 0.03218 0.10531 0.000001000.00000 53 D7 0.06870 0.02297 0.000001000.00000 54 D8 -0.00018 0.07639 0.000001000.00000 55 D9 0.09768 -0.00946 0.000001000.00000 56 D10 -0.02650 -0.13314 0.000001000.00000 57 D11 -0.09538 -0.07972 0.000001000.00000 58 D12 0.00248 -0.16557 0.000001000.00000 59 D13 0.08677 0.09341 0.000001000.00000 60 D14 0.01790 0.14683 0.000001000.00000 61 D15 0.11575 0.06098 0.000001000.00000 62 D16 0.12435 -0.12602 0.000001000.00000 63 D17 -0.06219 -0.06663 0.000001000.00000 64 D18 -0.00193 -0.01352 0.000001000.00000 65 D19 0.12673 -0.07730 0.000001000.00000 66 D20 -0.05981 -0.01791 0.000001000.00000 67 D21 0.00045 0.03520 0.000001000.00000 68 D22 -0.08402 0.12658 0.000001000.00000 69 D23 -0.11384 0.11764 0.000001000.00000 70 D24 -0.16162 0.15419 0.000001000.00000 71 D25 0.08788 0.02961 0.000001000.00000 72 D26 0.05806 0.02066 0.000001000.00000 73 D27 0.01028 0.05721 0.000001000.00000 74 D28 0.02438 0.08809 0.000001000.00000 75 D29 -0.00544 0.07914 0.000001000.00000 76 D30 -0.05323 0.11569 0.000001000.00000 77 D31 0.00332 0.02506 0.000001000.00000 78 D32 -0.05810 0.03045 0.000001000.00000 79 D33 0.04476 -0.04388 0.000001000.00000 80 D34 -0.01666 -0.03850 0.000001000.00000 81 D35 0.09204 0.01117 0.000001000.00000 82 D36 0.03062 0.01655 0.000001000.00000 83 D37 -0.10920 0.00397 0.000001000.00000 84 D38 -0.01527 0.06021 0.000001000.00000 85 D39 -0.06893 0.07781 0.000001000.00000 86 D40 -0.11055 0.02474 0.000001000.00000 87 D41 -0.01662 0.08098 0.000001000.00000 88 D42 -0.07028 0.09858 0.000001000.00000 RFO step: Lambda0=1.887642388D-02 Lambda=-1.14831769D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.04987845 RMS(Int)= 0.00377701 Iteration 2 RMS(Cart)= 0.00280793 RMS(Int)= 0.00211276 Iteration 3 RMS(Cart)= 0.00002717 RMS(Int)= 0.00211263 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00211263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90786 -0.07608 0.00000 -0.08686 -0.08640 2.82147 R2 3.85926 0.06182 0.00000 -0.06935 -0.06910 3.79015 R3 2.03549 0.01076 0.00000 0.00977 0.00977 2.04526 R4 2.02862 0.00895 0.00000 0.01394 0.01394 2.04257 R5 2.87696 -0.01959 0.00000 -0.04539 -0.04635 2.83061 R6 2.02573 0.00527 0.00000 0.00610 0.00610 2.03183 R7 3.55355 -0.03173 0.00000 0.09334 0.09377 3.64733 R8 2.02573 0.00668 0.00000 0.00633 0.00633 2.03206 R9 2.02606 0.00845 0.00000 0.00993 0.00993 2.03599 R10 2.85705 -0.02022 0.00000 -0.05228 -0.05161 2.80543 R11 2.02730 0.00890 0.00000 0.00993 0.00993 2.03723 R12 2.02633 0.00755 0.00000 0.00729 0.00729 2.03362 R13 2.75969 -0.07148 0.00000 -0.07371 -0.07481 2.68488 R14 2.01933 0.00030 0.00000 0.00195 0.00195 2.02127 R15 2.03140 0.00725 0.00000 0.00581 0.00581 2.03721 R16 2.03036 0.00646 0.00000 0.00644 0.00644 2.03680 A1 1.87163 -0.00995 0.00000 0.02710 0.02639 1.89802 A2 1.88456 0.03407 0.00000 0.05659 0.05361 1.93818 A3 1.99345 -0.00814 0.00000 -0.03453 -0.03861 1.95484 A4 2.52230 -0.02560 0.00000 -0.09374 -0.09597 2.42632 A5 1.11541 0.01177 0.00000 0.09700 0.10235 1.21775 A6 1.82537 -0.00964 0.00000 -0.03253 -0.02334 1.80203 A7 1.90463 0.00528 0.00000 0.01010 0.00918 1.91381 A8 1.98604 0.00154 0.00000 0.00552 0.00642 1.99246 A9 1.86178 0.00423 0.00000 0.00540 0.00423 1.86601 A10 1.81847 0.02327 0.00000 0.02199 0.01923 1.83770 A11 2.06070 -0.00516 0.00000 0.02541 0.02715 2.08785 A12 1.84918 0.00258 0.00000 0.01181 0.01224 1.86143 A13 2.10865 -0.02015 0.00000 -0.02963 -0.02960 2.07905 A14 1.78670 -0.01187 0.00000 -0.05442 -0.05369 1.73301 A15 1.80512 0.01134 0.00000 0.01636 0.01441 1.81953 A16 1.81136 0.00065 0.00000 -0.00205 -0.00248 1.80888 A17 1.88961 -0.01315 0.00000 -0.05013 -0.05024 1.83937 A18 2.02406 -0.00558 0.00000 -0.01373 -0.01333 2.01073 A19 1.93356 0.00602 0.00000 0.02507 0.02517 1.95873 A20 1.99947 0.00140 0.00000 0.01532 0.01493 2.01440 A21 1.80579 0.01000 0.00000 0.02303 0.02199 1.82778 A22 1.91823 0.00723 0.00000 0.01821 0.01607 1.93431 A23 1.87482 0.00744 0.00000 0.01190 0.01250 1.88731 A24 2.04853 -0.00718 0.00000 0.00150 0.00150 2.05003 A25 1.62394 0.01266 0.00000 0.05684 0.05688 1.68082 A26 2.40585 -0.04295 0.00000 -0.12995 -0.13051 2.27534 A27 1.64779 0.00579 0.00000 0.01665 0.01423 1.66202 A28 1.90217 0.00867 0.00000 0.02500 0.02628 1.92845 A29 1.99176 0.00723 0.00000 0.02925 0.02895 2.02071 A30 1.87853 0.01120 0.00000 0.01547 0.01231 1.89084 D1 0.77345 -0.00340 0.00000 0.01203 0.01380 0.78725 D2 -1.30344 -0.01342 0.00000 -0.00537 -0.00231 -1.30576 D3 -2.44551 -0.01730 0.00000 -0.07665 -0.08314 -2.52865 D4 1.76078 -0.02732 0.00000 -0.09406 -0.09925 1.66153 D5 -0.42330 -0.01156 0.00000 -0.09978 -0.10069 -0.52399 D6 -2.50019 -0.02158 0.00000 -0.11719 -0.11681 -2.61700 D7 0.55143 -0.00995 0.00000 -0.03797 -0.03971 0.51172 D8 -1.59480 -0.00815 0.00000 -0.05547 -0.05405 -1.64885 D9 2.54966 -0.00075 0.00000 -0.00075 -0.00098 2.54868 D10 -2.46317 0.00694 0.00000 0.08897 0.08267 -2.38050 D11 1.67379 0.00874 0.00000 0.07147 0.06832 1.74211 D12 -0.46493 0.01614 0.00000 0.12619 0.12140 -0.34354 D13 2.45458 -0.01314 0.00000 -0.07251 -0.07093 2.38365 D14 0.30835 -0.01134 0.00000 -0.09001 -0.08527 0.22308 D15 -1.83038 -0.00394 0.00000 -0.03529 -0.03220 -1.86257 D16 -1.28862 0.00122 0.00000 0.05629 0.05561 -1.23301 D17 2.60001 0.01125 0.00000 0.05272 0.05241 2.65242 D18 0.58906 -0.00207 0.00000 0.00903 0.00817 0.59722 D19 0.86404 0.00876 0.00000 0.07220 0.07157 0.93561 D20 -1.53051 0.01880 0.00000 0.06862 0.06837 -1.46214 D21 2.74172 0.00548 0.00000 0.02494 0.02412 2.76585 D22 0.45322 0.00072 0.00000 -0.05067 -0.05127 0.40195 D23 2.50848 0.00201 0.00000 -0.04558 -0.04585 2.46263 D24 -1.75553 0.00210 0.00000 -0.05977 -0.05979 -1.81532 D25 2.82204 -0.00081 0.00000 -0.01646 -0.01780 2.80423 D26 -1.40588 0.00048 0.00000 -0.01138 -0.01239 -1.41827 D27 0.61330 0.00058 0.00000 -0.02556 -0.02632 0.58697 D28 -1.47051 -0.00553 0.00000 -0.05157 -0.05140 -1.52191 D29 0.58475 -0.00424 0.00000 -0.04649 -0.04598 0.53877 D30 2.60393 -0.00414 0.00000 -0.06068 -0.05992 2.54401 D31 1.06830 -0.00670 0.00000 -0.01495 -0.01549 1.05281 D32 -1.17904 -0.00792 0.00000 -0.03800 -0.03830 -1.21734 D33 -0.95622 0.00549 0.00000 0.03301 0.03309 -0.92313 D34 3.07963 0.00426 0.00000 0.00996 0.01028 3.08990 D35 -2.99074 -0.01243 0.00000 -0.02402 -0.02468 -3.01542 D36 1.04511 -0.01365 0.00000 -0.04707 -0.04749 0.99761 D37 -1.50664 0.02064 0.00000 0.04422 0.04446 -1.46218 D38 0.99713 -0.01760 0.00000 -0.06013 -0.06000 0.93713 D39 3.09732 0.00775 0.00000 -0.00302 -0.00288 3.09445 D40 0.64175 0.03143 0.00000 0.07715 0.07700 0.71875 D41 -3.13767 -0.00681 0.00000 -0.02720 -0.02745 3.11806 D42 -1.03747 0.01854 0.00000 0.02991 0.02967 -1.00781 Item Value Threshold Converged? Maximum Force 0.076077 0.000450 NO RMS Force 0.018289 0.000300 NO Maximum Displacement 0.160522 0.001800 NO RMS Displacement 0.049948 0.001200 NO Predicted change in Energy=-4.203813D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026444 1.653631 0.697534 2 6 0 0.773776 1.006500 0.206351 3 6 0 0.552253 1.364138 -1.231253 4 6 0 0.071650 3.233405 -1.222571 5 6 0 0.642132 3.735669 0.052666 6 6 0 2.051927 3.561288 0.078765 7 1 0 2.539909 1.017936 1.407200 8 1 0 -0.111699 1.299051 0.741514 9 1 0 0.078138 3.314948 0.858254 10 1 0 2.503486 4.006595 -0.793004 11 1 0 2.555137 3.941325 0.952872 12 1 0 2.753249 1.780632 -0.092356 13 1 0 0.012769 0.688068 -1.870159 14 1 0 1.526744 1.437134 -1.684938 15 1 0 0.561196 3.658649 -2.083802 16 1 0 -0.973969 3.438485 -1.373283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493056 0.000000 3 C 2.444844 1.497893 0.000000 4 C 3.162864 2.737500 1.930081 0.000000 5 C 2.582064 2.736662 2.698276 1.484571 0.000000 6 C 2.005662 2.859527 2.965238 2.392170 1.420778 7 H 1.082304 2.135743 3.321456 4.232766 3.580837 8 H 2.167791 1.075199 2.082518 2.762783 2.641946 9 H 2.565483 2.497564 2.897670 2.082432 1.069611 10 H 2.825900 3.604328 3.313903 2.587698 2.062328 11 H 2.361833 3.513366 3.927319 3.376597 2.124205 12 H 1.080880 2.146351 2.512954 3.252523 2.880975 13 H 3.402975 2.234372 1.075320 2.627085 3.658036 14 H 2.443920 2.080716 1.077400 2.357471 3.014146 15 H 3.728656 3.510539 2.447795 1.078056 2.139387 16 H 4.059121 3.385913 2.579233 1.076147 2.175646 6 7 8 9 10 6 C 0.000000 7 H 2.910586 0.000000 8 H 3.199723 2.748307 0.000000 9 H 2.136382 3.411441 2.028178 0.000000 10 H 1.078047 3.711376 4.065062 3.014522 0.000000 11 H 1.077827 2.958522 3.760092 2.556721 1.747859 12 H 1.921424 1.695845 3.022447 3.227074 2.346955 13 H 4.026395 4.151666 2.685075 3.788009 4.286788 14 H 2.810426 3.280785 2.931081 3.477423 2.889931 15 H 2.628393 4.803725 3.742045 3.001194 2.357905 16 H 3.358507 5.092886 3.129385 2.470212 3.571018 11 12 13 14 15 11 H 0.000000 12 H 2.408390 0.000000 13 H 5.001681 3.444490 0.000000 14 H 3.779763 2.039270 1.699272 0.000000 15 H 3.643774 3.506837 3.028328 2.454895 0.000000 16 H 4.256575 4.275676 2.964006 3.218090 1.705884 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 1.252390 0.967290 -0.003624 2 6 0 1.388503 -0.446165 0.457716 3 6 0 0.572008 -1.343645 -0.420662 4 6 0 -1.266075 -0.946016 0.013567 5 6 0 -1.203126 0.424140 0.581597 6 6 0 -0.683531 1.342189 -0.370147 7 1 0 2.178843 1.510676 0.129793 8 1 0 1.059407 -0.613069 1.467613 9 1 0 -0.714180 0.368685 1.531294 10 1 0 -1.243011 1.289166 -1.290123 11 1 0 -0.645362 2.372322 -0.055377 12 1 0 1.079139 1.030777 -1.068638 13 1 0 0.868035 -2.368651 -0.554993 14 1 0 0.611220 -0.924116 -1.412250 15 1 0 -1.794454 -0.974200 -0.925702 16 1 0 -1.760661 -1.678350 0.627704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5041033 3.9835901 2.5715493 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 230.3697918167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999233 0.006361 0.008175 -0.037769 Ang= 4.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724665. 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) = -231.442142366 A.U. after 16 cycles NFock= 16 Conv=0.16D-08 -V/T= 2.0025 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 -0.027743629 -0.100153783 -0.062301203 2 6 0.042588232 0.076409834 -0.032363000 3 6 0.024499722 0.010548039 0.026827982 4 6 0.005051434 0.012145521 0.006119020 5 6 0.030824920 -0.053970437 -0.047641527 6 6 -0.062694595 0.106545563 0.044861225 7 1 -0.003873539 0.034700978 0.039766724 8 1 -0.004946931 -0.038660356 0.021427726 9 1 0.000213434 0.025220400 0.016163890 10 1 0.013227606 -0.029435283 -0.011916514 11 1 0.003326162 -0.010490748 0.006773266 12 1 0.002703421 -0.024315752 -0.007998278 13 1 -0.026515893 0.011765308 0.004153949 14 1 0.001474105 0.005124556 -0.007024538 15 1 0.010190106 -0.009216541 -0.004188514 16 1 -0.008324555 -0.016217300 0.007339793 ------------------------------------------------------------------- Cartesian Forces: Max 0.106545563 RMS 0.034661817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052431952 RMS 0.014277007 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04931 0.00255 0.00664 0.01154 0.01305 Eigenvalues --- 0.01941 0.02937 0.03530 0.04227 0.04783 Eigenvalues --- 0.05357 0.05497 0.06387 0.06520 0.07030 Eigenvalues --- 0.07387 0.07908 0.08213 0.08493 0.09381 Eigenvalues --- 0.09747 0.11032 0.12234 0.14638 0.16259 Eigenvalues --- 0.17497 0.19744 0.22888 0.26394 0.27247 Eigenvalues --- 0.28107 0.29351 0.37173 0.37227 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.373231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 A4 A5 A26 1 0.61358 -0.36619 0.20253 -0.18803 0.17711 D12 D5 D6 D2 D10 1 -0.15556 0.12220 0.11761 -0.11706 -0.11542 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05876 0.00108 -0.00784 -0.04931 2 R2 -0.61690 0.61358 0.01264 0.00255 3 R3 0.00125 0.01249 0.02098 0.00664 4 R4 0.00078 -0.01340 0.03760 0.01154 5 R5 -0.02063 0.11294 0.04392 0.01305 6 R6 -0.00054 -0.00589 -0.02312 0.01941 7 R7 0.51554 -0.36619 -0.01374 0.02937 8 R8 -0.00219 0.00458 -0.00639 0.03530 9 R9 -0.00169 -0.00335 0.00225 0.04227 10 R10 -0.02700 0.10631 -0.00650 0.04783 11 R11 -0.00167 0.00074 0.00491 0.05357 12 R12 -0.00216 0.00370 -0.00187 0.05497 13 R13 -0.02716 -0.07145 -0.03460 0.06387 14 R14 -0.00072 -0.01168 -0.01258 0.06520 15 R15 0.00069 0.00978 0.02194 0.07030 16 R16 0.00111 0.00251 0.00108 0.07387 17 A1 0.12336 -0.09775 0.01291 0.07908 18 A2 -0.04612 -0.06795 -0.01945 0.08213 19 A3 0.05180 0.02180 0.00916 0.08493 20 A4 -0.06208 0.20253 0.05347 0.09381 21 A5 -0.01147 -0.18803 -0.03108 0.09747 22 A6 -0.07918 0.06766 -0.01176 0.11032 23 A7 -0.02272 -0.00882 -0.01207 0.12234 24 A8 0.03595 0.00576 0.02600 0.14638 25 A9 -0.04091 0.00554 -0.02790 0.16259 26 A10 -0.10311 0.09574 -0.01150 0.17497 27 A11 0.10016 -0.10664 0.00362 0.19744 28 A12 -0.05141 -0.03362 -0.00399 0.22888 29 A13 0.13168 0.01134 -0.01583 0.26394 30 A14 -0.06302 0.06227 -0.01181 0.27247 31 A15 -0.06294 -0.01193 -0.04208 0.28107 32 A16 -0.07842 0.04402 -0.05014 0.29351 33 A17 -0.00389 0.07613 0.00503 0.37173 34 A18 0.08331 0.00444 -0.00099 0.37227 35 A19 0.00489 -0.06496 -0.00246 0.37228 36 A20 0.06545 -0.03146 -0.00016 0.37230 37 A21 -0.07260 -0.02194 0.00001 0.37230 38 A22 -0.03047 -0.02904 0.00000 0.37230 39 A23 -0.02529 0.00258 0.00000 0.37230 40 A24 0.07927 0.00346 0.00000 0.37230 41 A25 0.07339 -0.10065 0.00189 0.37238 42 A26 0.05299 0.17711 0.01383 0.37323 43 A27 -0.06939 -0.03577 0.000001000.00000 44 A28 -0.03507 -0.02836 0.000001000.00000 45 A29 0.02754 -0.01783 0.000001000.00000 46 A30 -0.03691 0.00100 0.000001000.00000 47 D1 0.02183 -0.11247 0.000001000.00000 48 D2 0.06672 -0.11706 0.000001000.00000 49 D3 0.07668 0.06737 0.000001000.00000 50 D4 0.12156 0.06277 0.000001000.00000 51 D5 -0.01858 0.12220 0.000001000.00000 52 D6 0.02630 0.11761 0.000001000.00000 53 D7 0.06795 0.07862 0.000001000.00000 54 D8 0.00245 0.10693 0.000001000.00000 55 D9 0.09582 0.03849 0.000001000.00000 56 D10 -0.02505 -0.11542 0.000001000.00000 57 D11 -0.09055 -0.08712 0.000001000.00000 58 D12 0.00282 -0.15556 0.000001000.00000 59 D13 0.08719 0.08454 0.000001000.00000 60 D14 0.02169 0.11285 0.000001000.00000 61 D15 0.11505 0.04441 0.000001000.00000 62 D16 0.12537 -0.06686 0.000001000.00000 63 D17 -0.06236 -0.08420 0.000001000.00000 64 D18 -0.00228 0.02634 0.000001000.00000 65 D19 0.12938 -0.06165 0.000001000.00000 66 D20 -0.05834 -0.07899 0.000001000.00000 67 D21 0.00173 0.03155 0.000001000.00000 68 D22 -0.08117 0.10093 0.000001000.00000 69 D23 -0.11194 0.07974 0.000001000.00000 70 D24 -0.15971 0.10446 0.000001000.00000 71 D25 0.08990 0.05706 0.000001000.00000 72 D26 0.05913 0.03587 0.000001000.00000 73 D27 0.01136 0.06060 0.000001000.00000 74 D28 0.02451 0.08874 0.000001000.00000 75 D29 -0.00626 0.06755 0.000001000.00000 76 D30 -0.05403 0.09228 0.000001000.00000 77 D31 0.00058 0.04348 0.000001000.00000 78 D32 -0.06057 0.05869 0.000001000.00000 79 D33 0.04600 -0.04092 0.000001000.00000 80 D34 -0.01516 -0.02572 0.000001000.00000 81 D35 0.09031 0.06262 0.000001000.00000 82 D36 0.02916 0.07782 0.000001000.00000 83 D37 -0.10893 -0.01711 0.000001000.00000 84 D38 -0.01538 0.11334 0.000001000.00000 85 D39 -0.07310 0.07747 0.000001000.00000 86 D40 -0.10612 -0.03677 0.000001000.00000 87 D41 -0.01257 0.09368 0.000001000.00000 88 D42 -0.07028 0.05781 0.000001000.00000 RFO step: Lambda0=1.217911533D-03 Lambda=-9.78782314D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.04195712 RMS(Int)= 0.00180389 Iteration 2 RMS(Cart)= 0.00194893 RMS(Int)= 0.00075303 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00075303 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82147 -0.05243 0.00000 -0.07882 -0.07872 2.74275 R2 3.79015 0.04156 0.00000 0.18942 0.18952 3.97968 R3 2.04526 0.00386 0.00000 0.00218 0.00218 2.04743 R4 2.04257 0.00481 0.00000 0.00137 0.00137 2.04394 R5 2.83061 -0.01992 0.00000 -0.01414 -0.01465 2.81596 R6 2.03183 0.00422 0.00000 0.00512 0.00512 2.03696 R7 3.64733 -0.02534 0.00000 -0.11757 -0.11738 3.52995 R8 2.03206 0.00344 0.00000 0.00415 0.00415 2.03621 R9 2.03599 0.00464 0.00000 0.00323 0.00323 2.03922 R10 2.80543 -0.01694 0.00000 -0.00932 -0.00892 2.79651 R11 2.03723 0.00434 0.00000 0.00308 0.00308 2.04031 R12 2.03362 0.00397 0.00000 0.00428 0.00428 2.03791 R13 2.68488 -0.03819 0.00000 -0.04660 -0.04700 2.63788 R14 2.02127 0.00214 0.00000 0.00332 0.00332 2.02459 R15 2.03721 0.00302 0.00000 0.00309 0.00309 2.04030 R16 2.03680 0.00335 0.00000 0.00334 0.00334 2.04014 A1 1.89802 -0.00798 0.00000 -0.03267 -0.03316 1.86486 A2 1.93818 0.03196 0.00000 0.07258 0.07075 2.00893 A3 1.95484 -0.00439 0.00000 0.00109 0.00100 1.95584 A4 2.42632 -0.02779 0.00000 -0.05287 -0.05301 2.37331 A5 1.21775 0.01206 0.00000 0.01208 0.01318 1.23094 A6 1.80203 -0.00591 0.00000 0.00980 0.01020 1.81223 A7 1.91381 0.00865 0.00000 0.02852 0.02811 1.94193 A8 1.99246 0.00100 0.00000 0.01423 0.01303 2.00548 A9 1.86601 0.00293 0.00000 0.02665 0.02535 1.89136 A10 1.83770 0.01312 0.00000 0.03861 0.03833 1.87603 A11 2.08785 -0.00015 0.00000 -0.01371 -0.01349 2.07437 A12 1.86143 0.00416 0.00000 0.01248 0.01229 1.87372 A13 2.07905 -0.01767 0.00000 -0.04820 -0.04820 2.03085 A14 1.73301 -0.00719 0.00000 -0.00362 -0.00394 1.72906 A15 1.81953 0.00806 0.00000 0.02109 0.02101 1.84055 A16 1.80888 0.00044 0.00000 0.00673 0.00753 1.81641 A17 1.83937 -0.01187 0.00000 -0.01987 -0.02047 1.81891 A18 2.01073 -0.00544 0.00000 -0.02102 -0.02098 1.98974 A19 1.95873 0.00604 0.00000 0.00837 0.00825 1.96698 A20 2.01440 0.00095 0.00000 -0.00089 -0.00130 2.01311 A21 1.82778 0.00866 0.00000 0.02426 0.02416 1.85194 A22 1.93431 0.01087 0.00000 0.04532 0.04401 1.97832 A23 1.88731 0.00613 0.00000 0.02201 0.02266 1.90997 A24 2.05003 -0.00852 0.00000 -0.01908 -0.02033 2.02970 A25 1.68082 0.00572 0.00000 -0.01192 -0.01315 1.66767 A26 2.27534 -0.03779 0.00000 -0.08810 -0.08694 2.18840 A27 1.66202 0.00646 0.00000 0.01467 0.01476 1.67678 A28 1.92845 0.01125 0.00000 0.03946 0.03720 1.96565 A29 2.02071 0.00620 0.00000 0.01835 0.01846 2.03917 A30 1.89084 0.00744 0.00000 0.02325 0.02210 1.91294 D1 0.78725 0.00021 0.00000 -0.00564 -0.00450 0.78275 D2 -1.30576 -0.01047 0.00000 -0.07004 -0.06883 -1.37459 D3 -2.52865 -0.01937 0.00000 -0.06664 -0.06902 -2.59767 D4 1.66153 -0.03005 0.00000 -0.13104 -0.13335 1.52818 D5 -0.52399 -0.00945 0.00000 -0.00855 -0.00819 -0.53218 D6 -2.61700 -0.02013 0.00000 -0.07295 -0.07252 -2.68951 D7 0.51172 -0.01193 0.00000 -0.04055 -0.04009 0.47163 D8 -1.64885 -0.00842 0.00000 -0.02438 -0.02442 -1.67327 D9 2.54868 -0.00361 0.00000 -0.02125 -0.02098 2.52771 D10 -2.38050 0.00511 0.00000 0.02506 0.02392 -2.35658 D11 1.74211 0.00862 0.00000 0.04122 0.03959 1.78170 D12 -0.34354 0.01342 0.00000 0.04435 0.04303 -0.30050 D13 2.38365 -0.01159 0.00000 -0.02729 -0.02689 2.35676 D14 0.22308 -0.00808 0.00000 -0.01112 -0.01122 0.21185 D15 -1.86257 -0.00327 0.00000 -0.00799 -0.00778 -1.87035 D16 -1.23301 -0.00174 0.00000 -0.01999 -0.02047 -1.25348 D17 2.65242 0.01067 0.00000 0.02427 0.02395 2.67637 D18 0.59722 -0.00316 0.00000 -0.00472 -0.00485 0.59238 D19 0.93561 0.00663 0.00000 0.03191 0.03192 0.96753 D20 -1.46214 0.01904 0.00000 0.07617 0.07633 -1.38580 D21 2.76585 0.00521 0.00000 0.04718 0.04754 2.81339 D22 0.40195 0.00003 0.00000 0.01317 0.01326 0.41521 D23 2.46263 0.00199 0.00000 0.01713 0.01710 2.47973 D24 -1.81532 0.00206 0.00000 0.02297 0.02286 -1.79245 D25 2.80423 -0.00337 0.00000 -0.01331 -0.01331 2.79092 D26 -1.41827 -0.00142 0.00000 -0.00935 -0.00947 -1.42774 D27 0.58697 -0.00134 0.00000 -0.00352 -0.00371 0.58326 D28 -1.52191 -0.00551 0.00000 -0.00957 -0.00948 -1.53139 D29 0.53877 -0.00356 0.00000 -0.00561 -0.00563 0.53314 D30 2.54401 -0.00349 0.00000 0.00022 0.00013 2.54414 D31 1.05281 -0.00609 0.00000 -0.00448 -0.00469 1.04812 D32 -1.21734 -0.00784 0.00000 -0.03047 -0.03140 -1.24874 D33 -0.92313 0.00485 0.00000 0.01132 0.01143 -0.91170 D34 3.08990 0.00311 0.00000 -0.01467 -0.01528 3.07462 D35 -3.01542 -0.01214 0.00000 -0.02693 -0.02672 -3.04215 D36 0.99761 -0.01388 0.00000 -0.05293 -0.05343 0.94418 D37 -1.46218 0.01724 0.00000 0.04538 0.04531 -1.41687 D38 0.93713 -0.01823 0.00000 -0.04677 -0.04790 0.88923 D39 3.09445 0.00591 0.00000 0.03145 0.03200 3.12644 D40 0.71875 0.02854 0.00000 0.10115 0.10074 0.81949 D41 3.11806 -0.00693 0.00000 0.00900 0.00752 3.12558 D42 -1.00781 0.01721 0.00000 0.08722 0.08742 -0.92039 Item Value Threshold Converged? Maximum Force 0.052432 0.000450 NO RMS Force 0.014277 0.000300 NO Maximum Displacement 0.128012 0.001800 NO RMS Displacement 0.041703 0.001200 NO Predicted change in Energy=-4.436417D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022582 1.592938 0.695751 2 6 0 0.793989 1.011220 0.187096 3 6 0 0.554308 1.407500 -1.229251 4 6 0 0.072944 3.212375 -1.233417 5 6 0 0.652247 3.742178 0.021044 6 6 0 2.040177 3.609457 0.088807 7 1 0 2.538332 0.999018 1.440826 8 1 0 -0.089410 1.244202 0.759123 9 1 0 0.098066 3.364977 0.856764 10 1 0 2.537507 3.993851 -0.789041 11 1 0 2.523575 3.991352 0.975378 12 1 0 2.760723 1.728623 -0.083101 13 1 0 -0.027251 0.755809 -1.860226 14 1 0 1.517785 1.487334 -1.708641 15 1 0 0.551389 3.612351 -2.114795 16 1 0 -0.983824 3.384267 -1.362531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451402 0.000000 3 C 2.428137 1.490143 0.000000 4 C 3.185177 2.717139 1.867967 0.000000 5 C 2.636718 2.739671 2.650198 1.479849 0.000000 6 C 2.105954 2.883312 2.965418 2.403322 1.395907 7 H 1.083455 2.148190 3.351495 4.257776 3.619119 8 H 2.141529 1.077910 2.096348 2.805402 2.708266 9 H 2.621033 2.544197 2.896780 2.095895 1.071367 10 H 2.869519 3.590096 3.288780 2.623403 2.067312 11 H 2.466085 3.534692 3.926155 3.389863 2.115351 12 H 1.081607 2.110857 2.507000 3.278551 2.917348 13 H 3.381659 2.220630 1.077516 2.537251 3.594342 14 H 2.459080 2.084318 1.079108 2.299818 2.970738 15 H 3.760532 3.481873 2.376039 1.079684 2.142156 16 H 4.060032 3.345642 2.508231 1.078414 2.172350 6 7 8 9 10 6 C 0.000000 7 H 2.981695 0.000000 8 H 3.252522 2.725778 0.000000 9 H 2.102695 3.448738 2.131283 0.000000 10 H 1.079682 3.733809 4.105859 3.009158 0.000000 11 H 1.079595 3.028353 3.797538 2.507890 1.764476 12 H 2.021454 1.704152 3.011190 3.263548 2.383156 13 H 4.026947 4.187876 2.665217 3.769018 4.267357 14 H 2.829685 3.346507 2.955004 3.481730 2.857993 15 H 2.659391 4.839410 3.778645 3.016100 2.418228 16 H 3.361797 5.094488 3.143449 2.469034 3.619427 11 12 13 14 15 11 H 0.000000 12 H 2.509294 0.000000 13 H 5.001610 3.446352 0.000000 14 H 3.806005 2.060461 1.716171 0.000000 15 H 3.685421 3.543637 2.925656 2.369510 0.000000 16 H 4.258664 4.289491 2.841044 3.158511 1.724762 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 1.356836 0.872435 -0.011393 2 6 0 1.364736 -0.510566 0.428849 3 6 0 0.465041 -1.350313 -0.411330 4 6 0 -1.294054 -0.893114 0.019778 5 6 0 -1.186363 0.479243 0.562909 6 6 0 -0.655488 1.394511 -0.347593 7 1 0 2.285852 1.408670 0.141106 8 1 0 1.100155 -0.659220 1.463156 9 1 0 -0.721415 0.445366 1.527535 10 1 0 -1.156993 1.368023 -1.303367 11 1 0 -0.565368 2.417330 -0.014061 12 1 0 1.179697 0.959243 -1.074859 13 1 0 0.675960 -2.402584 -0.507662 14 1 0 0.501930 -0.956533 -1.415347 15 1 0 -1.816046 -0.927645 -0.924706 16 1 0 -1.788023 -1.605826 0.660882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5403025 3.9646823 2.5539633 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 230.6786239450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999645 0.000107 -0.003802 0.026352 Ang= 3.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724623. 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) = -231.488393572 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016623956 -0.102634073 -0.056524271 2 6 0.034921611 0.074054427 -0.011373034 3 6 0.015860918 0.020082918 0.011679826 4 6 0.003520725 -0.003417109 -0.001495311 5 6 0.032740834 -0.050967411 -0.027826129 6 6 -0.052353773 0.105833796 0.024161749 7 1 -0.009796317 0.032360199 0.034622830 8 1 -0.002822872 -0.038335165 0.015960585 9 1 -0.002351634 0.024053073 0.011969402 10 1 0.010594705 -0.026136797 -0.007234793 11 1 0.002411917 -0.014358014 0.005455192 12 1 0.001134165 -0.013783982 -0.003695497 13 1 -0.019867087 0.009755503 0.005620845 14 1 0.000540671 0.001503497 -0.005591955 15 1 0.006575970 -0.005702505 -0.002030536 16 1 -0.004485879 -0.012308358 0.006301100 ------------------------------------------------------------------- Cartesian Forces: Max 0.105833796 RMS 0.031479986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047190590 RMS 0.012284302 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06730 0.00273 0.00564 0.00905 0.01755 Eigenvalues --- 0.02046 0.02961 0.03743 0.04158 0.04996 Eigenvalues --- 0.05244 0.05599 0.05792 0.06571 0.06965 Eigenvalues --- 0.07348 0.07910 0.08052 0.08441 0.09571 Eigenvalues --- 0.09853 0.11436 0.12243 0.14138 0.16148 Eigenvalues --- 0.17619 0.19857 0.22807 0.26250 0.27306 Eigenvalues --- 0.27595 0.28614 0.37174 0.37223 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37237 0.373411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 A5 A4 D5 1 0.66794 -0.42214 -0.18308 0.15121 0.14075 D2 R5 A25 D42 A26 1 -0.13641 0.11826 -0.11363 0.11263 0.10853 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05749 -0.06526 0.03231 -0.06730 2 R2 -0.63403 0.66794 -0.01181 0.00273 3 R3 0.00121 0.00808 0.03252 0.00564 4 R4 0.00071 -0.01674 0.03107 0.00905 5 R5 -0.01796 0.11826 0.01879 0.01755 6 R6 -0.00058 -0.00470 -0.04584 0.02046 7 R7 0.50131 -0.42214 -0.01652 0.02961 8 R8 -0.00227 0.00306 -0.01499 0.03743 9 R9 -0.00177 -0.00240 0.00925 0.04158 10 R10 -0.02765 0.10627 0.00883 0.04996 11 R11 -0.00175 -0.00001 0.01916 0.05244 12 R12 -0.00223 0.00166 0.01045 0.05599 13 R13 -0.02700 -0.10277 -0.03366 0.05792 14 R14 -0.00084 -0.00747 0.00334 0.06571 15 R15 0.00063 0.00797 0.00363 0.06965 16 R16 0.00105 -0.00205 -0.00441 0.07348 17 A1 0.12476 -0.10702 -0.02042 0.07910 18 A2 -0.04325 -0.01756 -0.00237 0.08052 19 A3 0.04905 0.04149 -0.00136 0.08441 20 A4 -0.06325 0.15121 -0.04394 0.09571 21 A5 -0.00933 -0.18308 -0.01053 0.09853 22 A6 -0.07425 0.07539 -0.01267 0.11436 23 A7 -0.02257 0.01039 -0.00819 0.12243 24 A8 0.03560 0.01161 0.01432 0.14138 25 A9 -0.04277 0.02282 -0.02041 0.16148 26 A10 -0.10453 0.10191 -0.00418 0.17619 27 A11 0.09903 -0.10661 0.00441 0.19857 28 A12 -0.04888 -0.02503 -0.00287 0.22807 29 A13 0.13638 -0.00929 -0.02098 0.26250 30 A14 -0.05887 0.06228 0.00162 0.27306 31 A15 -0.06605 -0.00125 -0.03713 0.27595 32 A16 -0.08114 0.04073 0.00696 0.28614 33 A17 0.00317 0.07282 0.00270 0.37174 34 A18 0.08382 -0.00711 0.00122 0.37223 35 A19 0.00519 -0.05520 -0.00098 0.37229 36 A20 0.06242 -0.03138 0.00000 0.37230 37 A21 -0.07401 -0.01097 -0.00012 0.37230 38 A22 -0.02558 -0.00230 -0.00001 0.37230 39 A23 -0.03059 0.00367 0.00000 0.37230 40 A24 0.07895 0.00555 0.00000 0.37230 41 A25 0.07661 -0.11363 0.00104 0.37237 42 A26 0.05201 0.10853 0.00799 0.37341 43 A27 -0.07278 -0.04051 0.000001000.00000 44 A28 -0.02733 0.01362 0.000001000.00000 45 A29 0.02765 -0.00167 0.000001000.00000 46 A30 -0.04143 0.02192 0.000001000.00000 47 D1 0.02133 -0.08816 0.000001000.00000 48 D2 0.06979 -0.13641 0.000001000.00000 49 D3 0.07066 0.02300 0.000001000.00000 50 D4 0.11912 -0.02524 0.000001000.00000 51 D5 -0.02096 0.14075 0.000001000.00000 52 D6 0.02751 0.09250 0.000001000.00000 53 D7 0.06117 0.03853 0.000001000.00000 54 D8 -0.00134 0.06092 0.000001000.00000 55 D9 0.09041 0.01062 0.000001000.00000 56 D10 -0.01914 -0.05605 0.000001000.00000 57 D11 -0.08165 -0.03366 0.000001000.00000 58 D12 0.01011 -0.08396 0.000001000.00000 59 D13 0.07814 0.07534 0.000001000.00000 60 D14 0.01563 0.09773 0.000001000.00000 61 D15 0.10739 0.04743 0.000001000.00000 62 D16 0.12921 -0.08005 0.000001000.00000 63 D17 -0.06136 -0.07133 0.000001000.00000 64 D18 -0.00070 0.02191 0.000001000.00000 65 D19 0.12727 -0.04076 0.000001000.00000 66 D20 -0.06330 -0.03204 0.000001000.00000 67 D21 -0.00264 0.06119 0.000001000.00000 68 D22 -0.08730 0.08980 0.000001000.00000 69 D23 -0.11448 0.07616 0.000001000.00000 70 D24 -0.16024 0.10405 0.000001000.00000 71 D25 0.08240 0.02940 0.000001000.00000 72 D26 0.05523 0.01577 0.000001000.00000 73 D27 0.00946 0.04366 0.000001000.00000 74 D28 0.02052 0.06189 0.000001000.00000 75 D29 -0.00665 0.04825 0.000001000.00000 76 D30 -0.05241 0.07614 0.000001000.00000 77 D31 0.00716 0.05896 0.000001000.00000 78 D32 -0.05305 0.04998 0.000001000.00000 79 D33 0.04618 -0.02447 0.000001000.00000 80 D34 -0.01404 -0.03346 0.000001000.00000 81 D35 0.09322 0.06056 0.000001000.00000 82 D36 0.03301 0.05158 0.000001000.00000 83 D37 -0.10970 -0.00222 0.000001000.00000 84 D38 -0.01157 0.06073 0.000001000.00000 85 D39 -0.07274 0.10431 0.000001000.00000 86 D40 -0.10504 0.00610 0.000001000.00000 87 D41 -0.00691 0.06905 0.000001000.00000 88 D42 -0.06808 0.11263 0.000001000.00000 RFO step: Lambda0=1.300157941D-02 Lambda=-8.62638464D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.04948006 RMS(Int)= 0.00429045 Iteration 2 RMS(Cart)= 0.00340537 RMS(Int)= 0.00251386 Iteration 3 RMS(Cart)= 0.00002224 RMS(Int)= 0.00251379 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00251379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74275 -0.04719 0.00000 -0.09184 -0.09136 2.65139 R2 3.97968 0.04097 0.00000 -0.07026 -0.07026 3.90941 R3 2.04743 0.00141 0.00000 -0.00595 -0.00595 2.04148 R4 2.04394 0.00171 0.00000 0.00276 0.00276 2.04670 R5 2.81596 -0.00850 0.00000 -0.04104 -0.04217 2.77379 R6 2.03696 0.00250 0.00000 0.00531 0.00531 2.04226 R7 3.52995 -0.02918 0.00000 0.02395 0.02469 3.55463 R8 2.03621 0.00153 0.00000 -0.00059 -0.00059 2.03562 R9 2.03922 0.00308 0.00000 0.00375 0.00375 2.04297 R10 2.79651 -0.00789 0.00000 -0.03904 -0.03812 2.75839 R11 2.04031 0.00246 0.00000 0.00101 0.00101 2.04131 R12 2.03791 0.00168 0.00000 -0.00059 -0.00059 2.03731 R13 2.63788 -0.03370 0.00000 -0.02859 -0.02986 2.60803 R14 2.02459 0.00208 0.00000 0.00852 0.00852 2.03311 R15 2.04030 0.00146 0.00000 -0.00285 -0.00285 2.03745 R16 2.04014 0.00048 0.00000 -0.00269 -0.00269 2.03745 A1 1.86486 -0.00719 0.00000 0.00711 0.00483 1.86969 A2 2.00893 0.02510 0.00000 0.09041 0.08189 2.09081 A3 1.95584 -0.00037 0.00000 0.00758 0.00559 1.96143 A4 2.37331 -0.02276 0.00000 -0.13589 -0.13601 2.23731 A5 1.23094 0.00646 0.00000 0.07616 0.07983 1.31077 A6 1.81223 -0.00176 0.00000 -0.00752 -0.00026 1.81197 A7 1.94193 0.00762 0.00000 0.02746 0.02791 1.96984 A8 2.00548 0.00138 0.00000 0.00864 0.00859 2.01407 A9 1.89136 0.00276 0.00000 0.01622 0.01367 1.90503 A10 1.87603 0.01007 0.00000 -0.00886 -0.01133 1.86470 A11 2.07437 -0.00089 0.00000 0.02998 0.03046 2.10482 A12 1.87372 0.00308 0.00000 0.02302 0.02272 1.89643 A13 2.03085 -0.01338 0.00000 -0.04181 -0.04142 1.98943 A14 1.72906 -0.00412 0.00000 -0.02359 -0.02202 1.70705 A15 1.84055 0.00562 0.00000 0.01902 0.01733 1.85788 A16 1.81641 0.00089 0.00000 -0.01248 -0.01169 1.80472 A17 1.81891 -0.00761 0.00000 -0.03950 -0.03966 1.77924 A18 1.98974 -0.00455 0.00000 -0.01905 -0.01913 1.97061 A19 1.96698 0.00397 0.00000 0.03135 0.03084 1.99782 A20 2.01311 0.00017 0.00000 0.00972 0.00875 2.02186 A21 1.85194 0.00612 0.00000 0.02465 0.02376 1.87570 A22 1.97832 0.00914 0.00000 0.04574 0.04262 2.02094 A23 1.90997 0.00402 0.00000 0.00925 0.01019 1.92016 A24 2.02970 -0.00524 0.00000 -0.01080 -0.01091 2.01879 A25 1.66767 0.00007 0.00000 0.01983 0.01962 1.68729 A26 2.18840 -0.02946 0.00000 -0.14818 -0.14731 2.04109 A27 1.67678 0.00305 0.00000 0.01275 0.01163 1.68840 A28 1.96565 0.01102 0.00000 0.05373 0.05094 2.01659 A29 2.03917 0.00592 0.00000 0.02688 0.02692 2.06609 A30 1.91294 0.00606 0.00000 0.02063 0.01643 1.92936 D1 0.78275 0.00076 0.00000 0.04824 0.05098 0.83373 D2 -1.37459 -0.01026 0.00000 -0.00274 0.00111 -1.37347 D3 -2.59767 -0.01913 0.00000 -0.09971 -0.10804 -2.70571 D4 1.52818 -0.03015 0.00000 -0.15069 -0.15790 1.37027 D5 -0.53218 -0.00381 0.00000 -0.03942 -0.04008 -0.57225 D6 -2.68951 -0.01483 0.00000 -0.09040 -0.08994 -2.77945 D7 0.47163 -0.01011 0.00000 -0.06845 -0.06719 0.40444 D8 -1.67327 -0.00816 0.00000 -0.07404 -0.07124 -1.74451 D9 2.52771 -0.00356 0.00000 -0.03553 -0.03385 2.49386 D10 -2.35658 0.00492 0.00000 0.06918 0.06145 -2.29513 D11 1.78170 0.00688 0.00000 0.06359 0.05740 1.83911 D12 -0.30050 0.01147 0.00000 0.10209 0.09479 -0.20571 D13 2.35676 -0.00723 0.00000 -0.04671 -0.04487 2.31188 D14 0.21185 -0.00528 0.00000 -0.05230 -0.04892 0.16294 D15 -1.87035 -0.00069 0.00000 -0.01379 -0.01153 -1.88188 D16 -1.25348 -0.00319 0.00000 0.00325 0.00142 -1.25206 D17 2.67637 0.00696 0.00000 0.04642 0.04651 2.72288 D18 0.59238 -0.00238 0.00000 -0.01743 -0.01891 0.57346 D19 0.96753 0.00608 0.00000 0.04599 0.04462 1.01215 D20 -1.38580 0.01622 0.00000 0.08916 0.08971 -1.29610 D21 2.81339 0.00689 0.00000 0.02531 0.02429 2.83767 D22 0.41521 0.00032 0.00000 -0.03451 -0.03477 0.38044 D23 2.47973 0.00191 0.00000 -0.02148 -0.02147 2.45826 D24 -1.79245 0.00236 0.00000 -0.02540 -0.02548 -1.81794 D25 2.79092 -0.00348 0.00000 -0.03997 -0.04058 2.75034 D26 -1.42774 -0.00188 0.00000 -0.02694 -0.02728 -1.45502 D27 0.58326 -0.00143 0.00000 -0.03086 -0.03129 0.55197 D28 -1.53139 -0.00436 0.00000 -0.04748 -0.04754 -1.57893 D29 0.53314 -0.00277 0.00000 -0.03446 -0.03425 0.49889 D30 2.54414 -0.00232 0.00000 -0.03838 -0.03826 2.50588 D31 1.04812 -0.00250 0.00000 -0.01004 -0.01018 1.03794 D32 -1.24874 -0.00664 0.00000 -0.04244 -0.04293 -1.29167 D33 -0.91170 0.00416 0.00000 0.02925 0.02964 -0.88206 D34 3.07462 0.00002 0.00000 -0.00315 -0.00310 3.07152 D35 -3.04215 -0.00755 0.00000 -0.03769 -0.03789 -3.08003 D36 0.94418 -0.01169 0.00000 -0.07009 -0.07063 0.87355 D37 -1.41687 0.01309 0.00000 0.03956 0.03994 -1.37693 D38 0.88923 -0.01652 0.00000 -0.09756 -0.09906 0.79016 D39 3.12644 0.00849 0.00000 0.00960 0.01023 3.13667 D40 0.81949 0.02288 0.00000 0.08716 0.08728 0.90677 D41 3.12558 -0.00673 0.00000 -0.04996 -0.05172 3.07386 D42 -0.92039 0.01828 0.00000 0.05720 0.05757 -0.86282 Item Value Threshold Converged? Maximum Force 0.047191 0.000450 NO RMS Force 0.012284 0.000300 NO Maximum Displacement 0.233460 0.001800 NO RMS Displacement 0.049421 0.001200 NO Predicted change in Energy=-3.558053D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026505 1.599455 0.646864 2 6 0 0.832185 1.042332 0.165426 3 6 0 0.555264 1.405241 -1.229610 4 6 0 0.071121 3.222895 -1.234005 5 6 0 0.646804 3.729377 0.008058 6 6 0 2.015594 3.602828 0.130924 7 1 0 2.550965 1.122560 1.462075 8 1 0 -0.045697 1.239649 0.764040 9 1 0 0.069707 3.385661 0.848491 10 1 0 2.588505 3.886910 -0.737134 11 1 0 2.485276 3.967629 1.030241 12 1 0 2.779420 1.692030 -0.126169 13 1 0 -0.074251 0.782922 -1.843448 14 1 0 1.495196 1.502365 -1.754826 15 1 0 0.555749 3.581144 -2.130477 16 1 0 -0.989202 3.374454 -1.356662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403057 0.000000 3 C 2.392367 1.467826 0.000000 4 C 3.161764 2.700459 1.881031 0.000000 5 C 2.616909 2.698026 2.634732 1.459678 0.000000 6 C 2.068772 2.820955 2.968671 2.405901 1.380108 7 H 1.080304 2.154516 3.362722 4.222544 3.540549 8 H 2.106469 1.080718 2.088832 2.817640 2.692548 9 H 2.657112 2.557174 2.911414 2.088848 1.075876 10 H 2.731985 3.462788 3.245810 2.650476 2.085745 11 H 2.442478 3.469579 3.923991 3.392578 2.116979 12 H 1.083065 2.073369 2.499340 3.302383 2.952431 13 H 3.358803 2.219120 1.077204 2.519131 3.553815 14 H 2.461672 2.082926 1.081091 2.293353 2.964307 15 H 3.715351 3.434116 2.355019 1.080217 2.145600 16 H 4.032273 3.327611 2.505856 1.078100 2.159850 6 7 8 9 10 6 C 0.000000 7 H 2.865365 0.000000 8 H 3.199120 2.691396 0.000000 9 H 2.085316 3.413905 2.150771 0.000000 10 H 1.078172 3.532642 4.024989 3.018245 0.000000 11 H 1.078170 2.878405 3.730759 2.491324 1.772227 12 H 2.073807 1.702647 2.996399 3.340792 2.286312 13 H 4.027092 4.234808 2.647341 3.747200 4.236619 14 H 2.870333 3.406956 2.964466 3.515122 2.813730 15 H 2.691757 4.788732 3.771281 3.024682 2.483344 16 H 3.360635 5.054610 3.153565 2.446245 3.666936 11 12 13 14 15 11 H 0.000000 12 H 2.569466 0.000000 13 H 4.995161 3.452385 0.000000 14 H 3.848946 2.082721 1.728762 0.000000 15 H 3.723249 3.539875 2.882591 2.311925 0.000000 16 H 4.256896 4.306643 2.791082 3.136158 1.740225 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 1.441441 0.662601 -0.022669 2 6 0 1.258198 -0.652330 0.431144 3 6 0 0.295739 -1.406869 -0.380556 4 6 0 -1.407713 -0.707929 0.004170 5 6 0 -1.116999 0.623904 0.526058 6 6 0 -0.438942 1.468991 -0.328789 7 1 0 2.363559 1.181823 0.194504 8 1 0 0.995301 -0.750080 1.474830 9 1 0 -0.717444 0.549947 1.522248 10 1 0 -0.801312 1.492024 -1.343980 11 1 0 -0.206627 2.464910 0.012718 12 1 0 1.345435 0.744789 -1.098335 13 1 0 0.330434 -2.483030 -0.412826 14 1 0 0.365858 -1.067491 -1.404599 15 1 0 -1.877016 -0.714572 -0.968753 16 1 0 -1.988531 -1.348532 0.648047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5841678 4.0670719 2.5902086 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 232.5292461059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997714 0.004778 0.007998 0.066926 Ang= 7.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724704. 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) = -231.521403721 A.U. after 14 cycles NFock= 14 Conv=0.83D-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 0.014746252 -0.081614628 -0.045184468 2 6 0.005780922 0.052327016 -0.010287177 3 6 0.015904322 0.017068018 0.003841272 4 6 0.004688621 -0.004173849 -0.003615123 5 6 0.017554608 -0.037216548 -0.019353195 6 6 -0.031992932 0.084666161 0.018210739 7 1 -0.014796082 0.029553833 0.027678496 8 1 -0.000188275 -0.036616491 0.012766953 9 1 -0.001577727 0.024364940 0.008258262 10 1 0.005244137 -0.019965044 -0.003982663 11 1 0.000043953 -0.011118911 0.005050293 12 1 0.000679548 -0.011223348 -0.002043692 13 1 -0.017212407 0.008617642 0.007445303 14 1 -0.000433875 -0.001049519 -0.004277998 15 1 0.004838219 -0.002913951 0.000001870 16 1 -0.003279285 -0.010705321 0.005491128 ------------------------------------------------------------------- Cartesian Forces: Max 0.084666161 RMS 0.024316261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038101931 RMS 0.009288677 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06047 0.00280 0.00706 0.01253 0.01561 Eigenvalues --- 0.01962 0.03212 0.03759 0.04041 0.05133 Eigenvalues --- 0.05427 0.05822 0.06146 0.06724 0.06958 Eigenvalues --- 0.07361 0.07751 0.07888 0.08447 0.09143 Eigenvalues --- 0.10066 0.11769 0.12076 0.13534 0.16085 Eigenvalues --- 0.17917 0.19997 0.23227 0.26790 0.27437 Eigenvalues --- 0.28187 0.29246 0.37184 0.37226 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.37246 0.373371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 A5 D5 D2 1 0.65267 -0.44428 -0.18700 0.16778 -0.14365 D42 A25 A4 A1 R5 1 0.13794 -0.13493 0.13415 -0.11727 0.11680 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05412 -0.11285 0.03233 -0.06047 2 R2 -0.63510 0.65267 -0.00493 0.00280 3 R3 0.00111 0.00632 -0.00246 0.00706 4 R4 0.00079 -0.01789 0.04148 0.01253 5 R5 -0.01690 0.11680 0.02794 0.01561 6 R6 -0.00044 -0.00249 -0.02181 0.01962 7 R7 0.50690 -0.44428 -0.02028 0.03212 8 R8 -0.00225 0.00264 -0.00572 0.03759 9 R9 -0.00167 -0.00203 0.00724 0.04041 10 R10 -0.02860 0.10484 0.00943 0.05133 11 R11 -0.00170 -0.00015 -0.00297 0.05427 12 R12 -0.00222 0.00074 -0.02112 0.05822 13 R13 -0.02513 -0.10913 0.02149 0.06146 14 R14 -0.00063 -0.00276 -0.00249 0.06724 15 R15 0.00060 0.00727 -0.00933 0.06958 16 R16 0.00103 -0.00382 -0.00486 0.07361 17 A1 0.12999 -0.11727 -0.01539 0.07751 18 A2 -0.03117 0.00570 0.00137 0.07888 19 A3 0.04206 0.05560 0.00337 0.08447 20 A4 -0.06952 0.13415 -0.02835 0.09143 21 A5 -0.01002 -0.18700 -0.00428 0.10066 22 A6 -0.07676 0.06895 -0.00796 0.11769 23 A7 -0.02279 0.02625 -0.00435 0.12076 24 A8 0.03638 0.01216 0.00703 0.13534 25 A9 -0.04022 0.02863 -0.01362 0.16085 26 A10 -0.10575 0.09042 -0.00068 0.17917 27 A11 0.10039 -0.10078 0.00446 0.19997 28 A12 -0.04974 -0.01417 -0.00863 0.23227 29 A13 0.13829 -0.01634 -0.00013 0.26790 30 A14 -0.05699 0.06627 -0.01486 0.27437 31 A15 -0.06570 0.00543 -0.01067 0.28187 32 A16 -0.08636 0.02506 -0.00874 0.29246 33 A17 0.00798 0.07308 0.00089 0.37184 34 A18 0.08477 -0.00797 0.00048 0.37226 35 A19 0.00229 -0.04402 -0.00064 0.37229 36 A20 0.06494 -0.02755 -0.00008 0.37230 37 A21 -0.07347 -0.00515 0.00001 0.37230 38 A22 -0.02464 0.01943 0.00000 0.37230 39 A23 -0.03030 0.00284 0.00000 0.37230 40 A24 0.07812 0.00299 0.00058 0.37235 41 A25 0.08095 -0.13493 -0.00067 0.37246 42 A26 0.04364 0.08620 0.00494 0.37337 43 A27 -0.07322 -0.05161 0.000001000.00000 44 A28 -0.01793 0.03611 0.000001000.00000 45 A29 0.02768 0.00944 0.000001000.00000 46 A30 -0.04628 0.02895 0.000001000.00000 47 D1 0.02212 -0.06892 0.000001000.00000 48 D2 0.06760 -0.14365 0.000001000.00000 49 D3 0.07221 0.01222 0.000001000.00000 50 D4 0.11769 -0.06250 0.000001000.00000 51 D5 -0.02463 0.16778 0.000001000.00000 52 D6 0.02084 0.09306 0.000001000.00000 53 D7 0.05570 0.02825 0.000001000.00000 54 D8 0.00163 0.03589 0.000001000.00000 55 D9 0.08574 0.00015 0.000001000.00000 56 D10 -0.01814 -0.01473 0.000001000.00000 57 D11 -0.07221 -0.00710 0.000001000.00000 58 D12 0.01190 -0.04284 0.000001000.00000 59 D13 0.07536 0.06401 0.000001000.00000 60 D14 0.02129 0.07164 0.000001000.00000 61 D15 0.10540 0.03590 0.000001000.00000 62 D16 0.12982 -0.10418 0.000001000.00000 63 D17 -0.05879 -0.08145 0.000001000.00000 64 D18 0.00033 0.00363 0.000001000.00000 65 D19 0.12697 -0.04276 0.000001000.00000 66 D20 -0.06164 -0.02003 0.000001000.00000 67 D21 -0.00252 0.06505 0.000001000.00000 68 D22 -0.08433 0.08411 0.000001000.00000 69 D23 -0.11104 0.07384 0.000001000.00000 70 D24 -0.15585 0.10567 0.000001000.00000 71 D25 0.08027 0.01311 0.000001000.00000 72 D26 0.05356 0.00284 0.000001000.00000 73 D27 0.00875 0.03467 0.000001000.00000 74 D28 0.01997 0.04942 0.000001000.00000 75 D29 -0.00673 0.03915 0.000001000.00000 76 D30 -0.05154 0.07098 0.000001000.00000 77 D31 0.00968 0.07627 0.000001000.00000 78 D32 -0.05071 0.05035 0.000001000.00000 79 D33 0.04865 -0.00552 0.000001000.00000 80 D34 -0.01174 -0.03144 0.000001000.00000 81 D35 0.09288 0.06789 0.000001000.00000 82 D36 0.03249 0.04197 0.000001000.00000 83 D37 -0.10844 -0.02523 0.000001000.00000 84 D38 -0.01114 0.00657 0.000001000.00000 85 D39 -0.07639 0.10998 0.000001000.00000 86 D40 -0.09841 0.00273 0.000001000.00000 87 D41 -0.00111 0.03453 0.000001000.00000 88 D42 -0.06635 0.13794 0.000001000.00000 RFO step: Lambda0=1.402998519D-02 Lambda=-6.32417982D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.05836676 RMS(Int)= 0.00413159 Iteration 2 RMS(Cart)= 0.00346509 RMS(Int)= 0.00237142 Iteration 3 RMS(Cart)= 0.00001610 RMS(Int)= 0.00237137 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00237137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65139 -0.01717 0.00000 -0.00472 -0.00406 2.64733 R2 3.90941 0.03810 0.00000 -0.08148 -0.08140 3.82801 R3 2.04148 0.00066 0.00000 -0.00698 -0.00698 2.03450 R4 2.04670 0.00097 0.00000 0.00383 0.00383 2.05053 R5 2.77379 -0.00497 0.00000 -0.04595 -0.04681 2.72698 R6 2.04226 0.00054 0.00000 0.00129 0.00129 2.04355 R7 3.55463 -0.01918 0.00000 0.08174 0.08219 3.63682 R8 2.03562 0.00084 0.00000 -0.00147 -0.00147 2.03415 R9 2.04297 0.00161 0.00000 0.00200 0.00200 2.04496 R10 2.75839 -0.00388 0.00000 -0.04100 -0.04040 2.71799 R11 2.04131 0.00120 0.00000 -0.00060 -0.00060 2.04071 R12 2.03731 0.00110 0.00000 -0.00076 -0.00076 2.03656 R13 2.60803 -0.01955 0.00000 -0.00065 -0.00179 2.60624 R14 2.03311 -0.00049 0.00000 0.00176 0.00176 2.03488 R15 2.03745 0.00073 0.00000 -0.00415 -0.00415 2.03330 R16 2.03745 0.00047 0.00000 -0.00149 -0.00149 2.03595 A1 1.86969 -0.00595 0.00000 0.02428 0.02183 1.89152 A2 2.09081 0.01605 0.00000 0.06127 0.05203 2.14284 A3 1.96143 0.00086 0.00000 0.00866 0.00550 1.96693 A4 2.23731 -0.01733 0.00000 -0.14922 -0.14892 2.08838 A5 1.31077 0.00612 0.00000 0.09869 0.10090 1.41166 A6 1.81197 0.00117 0.00000 -0.00094 0.00734 1.81931 A7 1.96984 0.00038 0.00000 0.00188 0.00274 1.97258 A8 2.01407 0.00253 0.00000 0.01228 0.01258 2.02665 A9 1.90503 0.00440 0.00000 0.01563 0.01367 1.91870 A10 1.86470 0.00947 0.00000 0.00079 -0.00186 1.86284 A11 2.10482 -0.00235 0.00000 0.02725 0.02806 2.13289 A12 1.89643 0.00210 0.00000 0.01361 0.01351 1.90995 A13 1.98943 -0.01060 0.00000 -0.03821 -0.03763 1.95180 A14 1.70705 -0.00315 0.00000 -0.02805 -0.02670 1.68035 A15 1.85788 0.00464 0.00000 0.01592 0.01438 1.87225 A16 1.80472 0.00494 0.00000 0.01702 0.01668 1.82140 A17 1.77924 -0.00626 0.00000 -0.04444 -0.04468 1.73456 A18 1.97061 -0.00524 0.00000 -0.02453 -0.02426 1.94635 A19 1.99782 0.00147 0.00000 0.02072 0.02106 2.01887 A20 2.02186 -0.00143 0.00000 0.00152 0.00148 2.02334 A21 1.87570 0.00537 0.00000 0.02138 0.02036 1.89606 A22 2.02094 0.00278 0.00000 0.02224 0.01890 2.03983 A23 1.92016 0.00499 0.00000 0.01460 0.01580 1.93596 A24 2.01879 -0.00280 0.00000 -0.00595 -0.00551 2.01328 A25 1.68729 0.00260 0.00000 0.05447 0.05328 1.74057 A26 2.04109 -0.02379 0.00000 -0.14672 -0.14602 1.89507 A27 1.68840 0.00299 0.00000 0.03208 0.03108 1.71948 A28 2.01659 0.00549 0.00000 0.02021 0.01987 2.03646 A29 2.06609 0.00361 0.00000 0.01282 0.01205 2.07814 A30 1.92936 0.00454 0.00000 0.01188 0.01099 1.94035 D1 0.83373 0.00102 0.00000 0.04178 0.04319 0.87692 D2 -1.37347 -0.00774 0.00000 0.00727 0.00973 -1.36374 D3 -2.70571 -0.01988 0.00000 -0.13735 -0.14348 -2.84919 D4 1.37027 -0.02865 0.00000 -0.17186 -0.17694 1.19333 D5 -0.57225 -0.00379 0.00000 -0.07863 -0.07956 -0.65181 D6 -2.77945 -0.01256 0.00000 -0.11314 -0.11302 -2.89247 D7 0.40444 -0.00911 0.00000 -0.07454 -0.07482 0.32962 D8 -1.74451 -0.00635 0.00000 -0.06718 -0.06501 -1.80952 D9 2.49386 -0.00427 0.00000 -0.04383 -0.04177 2.45209 D10 -2.29513 0.00363 0.00000 0.05503 0.04634 -2.24880 D11 1.83911 0.00639 0.00000 0.06239 0.05614 1.89525 D12 -0.20571 0.00847 0.00000 0.08573 0.07939 -0.12632 D13 2.31188 -0.00574 0.00000 -0.04655 -0.04484 2.26705 D14 0.16294 -0.00298 0.00000 -0.03919 -0.03503 0.12791 D15 -1.88188 -0.00090 0.00000 -0.01585 -0.01178 -1.89366 D16 -1.25206 -0.00125 0.00000 0.03980 0.03846 -1.21360 D17 2.72288 0.00668 0.00000 0.07042 0.07062 2.79350 D18 0.57346 0.00008 0.00000 0.01393 0.01285 0.58631 D19 1.01215 0.00615 0.00000 0.07096 0.06973 1.08187 D20 -1.29610 0.01408 0.00000 0.10158 0.10189 -1.19421 D21 2.83767 0.00748 0.00000 0.04509 0.04412 2.88179 D22 0.38044 0.00028 0.00000 -0.04454 -0.04455 0.33588 D23 2.45826 0.00129 0.00000 -0.03283 -0.03309 2.42517 D24 -1.81794 0.00177 0.00000 -0.04352 -0.04321 -1.86114 D25 2.75034 -0.00349 0.00000 -0.03938 -0.03995 2.71039 D26 -1.45502 -0.00248 0.00000 -0.02767 -0.02849 -1.48352 D27 0.55197 -0.00200 0.00000 -0.03836 -0.03861 0.51336 D28 -1.57893 -0.00335 0.00000 -0.04870 -0.04854 -1.62748 D29 0.49889 -0.00234 0.00000 -0.03699 -0.03708 0.46181 D30 2.50588 -0.00186 0.00000 -0.04768 -0.04719 2.45869 D31 1.03794 -0.00230 0.00000 -0.03330 -0.03366 1.00427 D32 -1.29167 -0.00591 0.00000 -0.06070 -0.06103 -1.35270 D33 -0.88206 0.00162 0.00000 0.00055 0.00058 -0.88147 D34 3.07152 -0.00199 0.00000 -0.02685 -0.02678 3.04474 D35 -3.08003 -0.00615 0.00000 -0.05083 -0.05116 -3.13119 D36 0.87355 -0.00976 0.00000 -0.07822 -0.07852 0.79502 D37 -1.37693 0.01304 0.00000 0.07901 0.07932 -1.29760 D38 0.79016 -0.01130 0.00000 -0.05218 -0.05252 0.73764 D39 3.13667 0.00725 0.00000 0.00759 0.00758 -3.13894 D40 0.90677 0.02065 0.00000 0.11851 0.11845 1.02522 D41 3.07386 -0.00369 0.00000 -0.01268 -0.01339 3.06047 D42 -0.86282 0.01487 0.00000 0.04709 0.04671 -0.81611 Item Value Threshold Converged? Maximum Force 0.038102 0.000450 NO RMS Force 0.009289 0.000300 NO Maximum Displacement 0.264551 0.001800 NO RMS Displacement 0.057811 0.001200 NO Predicted change in Energy=-2.587093D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052093 1.609860 0.589955 2 6 0 0.861071 1.028643 0.135870 3 6 0 0.546540 1.378746 -1.228283 4 6 0 0.078015 3.245369 -1.227332 5 6 0 0.634066 3.752059 -0.001454 6 6 0 1.991929 3.592714 0.179936 7 1 0 2.573239 1.262555 1.465667 8 1 0 -0.008066 1.172173 0.763106 9 1 0 0.021185 3.478741 0.840683 10 1 0 2.619182 3.785663 -0.672732 11 1 0 2.445193 3.957057 1.086883 12 1 0 2.817739 1.649972 -0.177902 13 1 0 -0.131164 0.796263 -1.828388 14 1 0 1.463447 1.487198 -1.792696 15 1 0 0.581052 3.553615 -2.131829 16 1 0 -0.982378 3.386823 -1.357694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400907 0.000000 3 C 2.371938 1.443057 0.000000 4 C 3.142357 2.717603 1.924525 0.000000 5 C 2.636206 2.736308 2.673085 1.438299 0.000000 6 C 2.025697 2.802720 2.995644 2.400858 1.379161 7 H 1.076608 2.180503 3.373185 4.172522 3.480010 8 H 2.113245 1.081400 2.077473 2.875307 2.766350 9 H 2.771312 2.684241 2.994428 2.081917 1.076810 10 H 2.578777 3.368376 3.224551 2.656508 2.095813 11 H 2.431214 3.462583 3.951273 3.386093 2.122895 12 H 1.085093 2.076789 2.516983 3.339563 3.036170 13 H 3.358114 2.212880 1.076427 2.530443 3.558088 14 H 2.457352 2.071835 1.082147 2.308727 3.004333 15 H 3.653800 3.405341 2.355343 1.079897 2.140255 16 H 4.019820 3.345153 2.527194 1.077699 2.141419 6 7 8 9 10 6 C 0.000000 7 H 2.724090 0.000000 8 H 3.193601 2.676732 0.000000 9 H 2.081684 3.437306 2.308057 0.000000 10 H 1.075974 3.307709 3.974217 3.022287 0.000000 11 H 1.077380 2.724008 3.725438 2.482986 1.776483 12 H 2.141087 1.706222 3.016448 3.493226 2.201240 13 H 4.044876 4.287426 2.621508 3.787194 4.223323 14 H 2.933218 3.449498 2.965926 3.602922 2.805884 15 H 2.708572 4.707414 3.794598 3.025704 2.517297 16 H 3.354579 5.012614 3.217414 2.418357 3.687748 11 12 13 14 15 11 H 0.000000 12 H 2.657276 0.000000 13 H 5.012688 3.485534 0.000000 14 H 3.918674 2.113802 1.738232 0.000000 15 H 3.741376 3.527669 2.863968 2.272379 0.000000 16 H 4.248455 4.341595 2.767150 3.127277 1.752546 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 1.348565 0.795556 -0.038934 2 6 0 1.317068 -0.518966 0.444367 3 6 0 0.473833 -1.388547 -0.339979 4 6 0 -1.341068 -0.829303 -0.028253 5 6 0 -1.218770 0.508241 0.486260 6 6 0 -0.558679 1.423338 -0.306813 7 1 0 2.107239 1.503756 0.247338 8 1 0 1.089647 -0.634494 1.495251 9 1 0 -0.922169 0.496455 1.521348 10 1 0 -0.782386 1.400927 -1.359036 11 1 0 -0.444610 2.435138 0.045318 12 1 0 1.333992 0.843586 -1.122866 13 1 0 0.572609 -2.460110 -0.313644 14 1 0 0.513601 -1.087650 -1.378690 15 1 0 -1.725495 -0.910303 -1.034153 16 1 0 -1.868124 -1.529220 0.599254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6006998 4.0580139 2.5725043 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 232.5962344366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998620 0.004312 0.012165 -0.050910 Ang= 6.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724775. 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) = -231.545835771 A.U. after 14 cycles NFock= 14 Conv=0.88D-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 0.022549223 -0.056335781 -0.036891076 2 6 -0.003681976 0.047051517 -0.006691186 3 6 0.020801606 0.006386145 -0.002028102 4 6 0.002265925 0.004342987 -0.004035027 5 6 0.006058149 -0.035430402 -0.014626020 6 6 -0.015123902 0.056411473 0.016398111 7 1 -0.016911121 0.021925252 0.020448347 8 1 0.002978521 -0.031304631 0.011070537 9 1 -0.001383831 0.021844833 0.006569240 10 1 0.002306365 -0.013091165 -0.002692059 11 1 -0.001383634 -0.007253533 0.004128983 12 1 -0.001804603 -0.009029219 -0.000741757 13 1 -0.016086273 0.008704359 0.008544943 14 1 -0.001751923 -0.001496418 -0.004216654 15 1 0.003967050 -0.002385211 0.000685446 16 1 -0.002799577 -0.010340207 0.004076271 ------------------------------------------------------------------- Cartesian Forces: Max 0.056411473 RMS 0.018687278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024312414 RMS 0.006715798 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05977 0.00271 0.00674 0.01466 0.01550 Eigenvalues --- 0.02318 0.03077 0.03786 0.04070 0.05232 Eigenvalues --- 0.05547 0.05954 0.06255 0.06595 0.07250 Eigenvalues --- 0.07470 0.07701 0.07880 0.08761 0.09090 Eigenvalues --- 0.10144 0.11978 0.12190 0.13046 0.16311 Eigenvalues --- 0.18110 0.20061 0.23239 0.26880 0.27612 Eigenvalues --- 0.28198 0.29246 0.37187 0.37226 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37236 Eigenvalues --- 0.37267 0.373371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 A5 D5 D42 1 0.66174 -0.44103 -0.19113 0.16122 0.14275 D2 A25 D39 R13 R5 1 -0.14028 -0.12931 0.12134 -0.11489 0.11485 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05117 -0.11072 0.02102 -0.05977 2 R2 -0.63312 0.66174 -0.00446 0.00271 3 R3 0.00103 0.00338 -0.00449 0.00674 4 R4 0.00090 -0.01531 0.03314 0.01466 5 R5 -0.01629 0.11485 0.01103 0.01550 6 R6 -0.00037 -0.00174 -0.02611 0.02318 7 R7 0.51479 -0.44103 -0.01155 0.03077 8 R8 -0.00222 0.00187 -0.00366 0.03786 9 R9 -0.00159 -0.00159 0.00752 0.04070 10 R10 -0.02811 0.10636 0.00655 0.05232 11 R11 -0.00167 -0.00045 0.00177 0.05547 12 R12 -0.00218 -0.00025 -0.01577 0.05954 13 R13 -0.02168 -0.11489 0.00808 0.06255 14 R14 -0.00054 -0.00355 -0.00113 0.06595 15 R15 0.00058 0.00532 -0.01092 0.07250 16 R16 0.00105 -0.00476 0.01656 0.07470 17 A1 0.13619 -0.11280 -0.00117 0.07701 18 A2 -0.01638 0.02050 -0.00836 0.07880 19 A3 0.03213 0.07110 -0.01309 0.08761 20 A4 -0.07729 0.11172 -0.01114 0.09090 21 A5 -0.00998 -0.19113 -0.00131 0.10144 22 A6 -0.07912 0.04945 -0.00488 0.11978 23 A7 -0.02326 0.02199 -0.00203 0.12190 24 A8 0.03765 0.01758 0.00378 0.13046 25 A9 -0.03771 0.01722 -0.00792 0.16311 26 A10 -0.10626 0.09675 0.00041 0.18110 27 A11 0.10006 -0.09877 0.00394 0.20061 28 A12 -0.05022 -0.02123 -0.00419 0.23239 29 A13 0.13818 -0.00832 -0.00110 0.26880 30 A14 -0.05528 0.06465 -0.00692 0.27612 31 A15 -0.06447 0.00305 -0.00673 0.28198 32 A16 -0.09016 0.03630 -0.00393 0.29246 33 A17 0.01123 0.07503 -0.00003 0.37187 34 A18 0.08509 -0.00203 0.00024 0.37226 35 A19 -0.00150 -0.04832 0.00020 0.37229 36 A20 0.06693 -0.03206 -0.00005 0.37230 37 A21 -0.07216 -0.00882 0.00000 0.37230 38 A22 -0.02613 0.02101 0.00000 0.37230 39 A23 -0.02830 -0.00399 -0.00026 0.37232 40 A24 0.07810 0.00364 0.00000 0.37236 41 A25 0.08445 -0.12931 -0.00071 0.37267 42 A26 0.03646 0.07440 0.00320 0.37337 43 A27 -0.07193 -0.05496 0.000001000.00000 44 A28 -0.01043 0.03651 0.000001000.00000 45 A29 0.02586 0.01455 0.000001000.00000 46 A30 -0.05079 0.02751 0.000001000.00000 47 D1 0.02493 -0.07778 0.000001000.00000 48 D2 0.06701 -0.14028 0.000001000.00000 49 D3 0.07386 -0.01324 0.000001000.00000 50 D4 0.11594 -0.07574 0.000001000.00000 51 D5 -0.02902 0.16122 0.000001000.00000 52 D6 0.01305 0.09872 0.000001000.00000 53 D7 0.05065 0.03434 0.000001000.00000 54 D8 0.00431 0.02753 0.000001000.00000 55 D9 0.08053 -0.00284 0.000001000.00000 56 D10 -0.01717 0.00459 0.000001000.00000 57 D11 -0.06350 -0.00222 0.000001000.00000 58 D12 0.01271 -0.03260 0.000001000.00000 59 D13 0.07555 0.05810 0.000001000.00000 60 D14 0.02922 0.05129 0.000001000.00000 61 D15 0.10543 0.02091 0.000001000.00000 62 D16 0.12878 -0.09182 0.000001000.00000 63 D17 -0.05717 -0.09213 0.000001000.00000 64 D18 0.00073 0.01478 0.000001000.00000 65 D19 0.12744 -0.03323 0.000001000.00000 66 D20 -0.05852 -0.03354 0.000001000.00000 67 D21 -0.00062 0.07337 0.000001000.00000 68 D22 -0.07897 0.07539 0.000001000.00000 69 D23 -0.10655 0.06433 0.000001000.00000 70 D24 -0.15198 0.09171 0.000001000.00000 71 D25 0.08105 0.01889 0.000001000.00000 72 D26 0.05347 0.00783 0.000001000.00000 73 D27 0.00803 0.03521 0.000001000.00000 74 D28 0.02126 0.05061 0.000001000.00000 75 D29 -0.00632 0.03955 0.000001000.00000 76 D30 -0.05175 0.06693 0.000001000.00000 77 D31 0.01024 0.07162 0.000001000.00000 78 D32 -0.05111 0.04838 0.000001000.00000 79 D33 0.05063 -0.01836 0.000001000.00000 80 D34 -0.01073 -0.04160 0.000001000.00000 81 D35 0.09294 0.07620 0.000001000.00000 82 D36 0.03159 0.05296 0.000001000.00000 83 D37 -0.10525 -0.02004 0.000001000.00000 84 D38 -0.01127 0.00194 0.000001000.00000 85 D39 -0.08087 0.12134 0.000001000.00000 86 D40 -0.09068 0.00137 0.000001000.00000 87 D41 0.00330 0.02335 0.000001000.00000 88 D42 -0.06631 0.14275 0.000001000.00000 RFO step: Lambda0=6.654380495D-03 Lambda=-4.46427674D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.05754182 RMS(Int)= 0.00407864 Iteration 2 RMS(Cart)= 0.00325287 RMS(Int)= 0.00202998 Iteration 3 RMS(Cart)= 0.00001364 RMS(Int)= 0.00202992 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00202992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64733 -0.01122 0.00000 -0.00745 -0.00695 2.64038 R2 3.82801 0.02431 0.00000 -0.09520 -0.09485 3.73316 R3 2.03450 0.00137 0.00000 -0.00283 -0.00283 2.03166 R4 2.05053 -0.00108 0.00000 -0.00386 -0.00386 2.04667 R5 2.72698 -0.00321 0.00000 -0.04270 -0.04283 2.68415 R6 2.04355 -0.00013 0.00000 -0.00088 -0.00088 2.04267 R7 3.63682 -0.01220 0.00000 0.06785 0.06763 3.70445 R8 2.03415 0.00065 0.00000 -0.00076 -0.00076 2.03339 R9 2.04496 0.00056 0.00000 0.00001 0.00001 2.04497 R10 2.71799 -0.00286 0.00000 -0.04017 -0.04032 2.67767 R11 2.04071 0.00059 0.00000 -0.00134 -0.00134 2.03937 R12 2.03656 0.00090 0.00000 0.00029 0.00029 2.03685 R13 2.60624 -0.00806 0.00000 0.02056 0.02017 2.62641 R14 2.03488 0.00038 0.00000 0.00431 0.00431 2.03918 R15 2.03330 0.00113 0.00000 -0.00111 -0.00111 2.03219 R16 2.03595 0.00044 0.00000 -0.00088 -0.00088 2.03508 A1 1.89152 -0.00445 0.00000 0.00711 0.00407 1.89559 A2 2.14284 0.00633 0.00000 0.02119 0.01162 2.15446 A3 1.96693 0.00084 0.00000 0.00445 0.00221 1.96914 A4 2.08838 -0.01018 0.00000 -0.12745 -0.12964 1.95874 A5 1.41166 0.00546 0.00000 0.10854 0.11046 1.52213 A6 1.81931 0.00375 0.00000 0.03489 0.04212 1.86143 A7 1.97258 0.00156 0.00000 0.01199 0.01269 1.98527 A8 2.02665 0.00046 0.00000 0.00488 0.00284 2.02949 A9 1.91870 0.00493 0.00000 0.04951 0.04788 1.96658 A10 1.86284 0.00452 0.00000 -0.01780 -0.01896 1.84388 A11 2.13289 -0.00077 0.00000 0.02159 0.01891 2.15180 A12 1.90995 0.00267 0.00000 0.03681 0.03614 1.94608 A13 1.95180 -0.00894 0.00000 -0.06498 -0.06479 1.88700 A14 1.68035 -0.00084 0.00000 -0.01252 -0.01160 1.66875 A15 1.87225 0.00345 0.00000 0.03122 0.02935 1.90160 A16 1.82140 0.00267 0.00000 0.00248 0.00180 1.82320 A17 1.73456 -0.00474 0.00000 -0.04785 -0.04765 1.68691 A18 1.94635 -0.00484 0.00000 -0.04374 -0.04344 1.90291 A19 2.01887 0.00209 0.00000 0.03320 0.03261 2.05148 A20 2.02334 -0.00059 0.00000 0.00625 0.00574 2.02908 A21 1.89606 0.00413 0.00000 0.03417 0.03203 1.92809 A22 2.03983 0.00331 0.00000 0.03006 0.02713 2.06696 A23 1.93596 0.00466 0.00000 0.03709 0.03723 1.97319 A24 2.01328 -0.00308 0.00000 -0.00752 -0.00863 2.00466 A25 1.74057 -0.00005 0.00000 0.03823 0.03770 1.77827 A26 1.89507 -0.01520 0.00000 -0.13028 -0.12980 1.76527 A27 1.71948 0.00295 0.00000 0.04500 0.04436 1.76384 A28 2.03646 0.00303 0.00000 0.00913 0.00831 2.04477 A29 2.07814 0.00227 0.00000 0.00493 0.00346 2.08160 A30 1.94035 0.00307 0.00000 0.01659 0.01749 1.95784 D1 0.87692 0.00238 0.00000 0.06821 0.06934 0.94626 D2 -1.36374 -0.00670 0.00000 -0.01972 -0.01816 -1.38191 D3 -2.84919 -0.01518 0.00000 -0.13810 -0.14052 -2.98972 D4 1.19333 -0.02425 0.00000 -0.22604 -0.22803 0.96530 D5 -0.65181 -0.00225 0.00000 -0.05858 -0.05884 -0.71065 D6 -2.89247 -0.01133 0.00000 -0.14651 -0.14634 -3.03882 D7 0.32962 -0.00749 0.00000 -0.08785 -0.08704 0.24258 D8 -1.80952 -0.00454 0.00000 -0.06318 -0.06186 -1.87139 D9 2.45209 -0.00425 0.00000 -0.05870 -0.05612 2.39598 D10 -2.24880 0.00303 0.00000 0.05459 0.04834 -2.20046 D11 1.89525 0.00598 0.00000 0.07927 0.07351 1.96876 D12 -0.12632 0.00627 0.00000 0.08374 0.07926 -0.04706 D13 2.26705 -0.00480 0.00000 -0.05154 -0.04938 2.21767 D14 0.12791 -0.00185 0.00000 -0.02686 -0.02420 0.10371 D15 -1.89366 -0.00156 0.00000 -0.02239 -0.01845 -1.91211 D16 -1.21360 -0.00260 0.00000 0.00715 0.00611 -1.20749 D17 2.79350 0.00668 0.00000 0.10409 0.10463 2.89813 D18 0.58631 -0.00055 0.00000 -0.00030 -0.00171 0.58460 D19 1.08187 0.00376 0.00000 0.06823 0.06822 1.15010 D20 -1.19421 0.01304 0.00000 0.16518 0.16674 -1.02747 D21 2.88179 0.00581 0.00000 0.06078 0.06040 2.94219 D22 0.33588 -0.00014 0.00000 -0.03982 -0.04009 0.29580 D23 2.42517 0.00118 0.00000 -0.02156 -0.02242 2.40275 D24 -1.86114 0.00171 0.00000 -0.02289 -0.02309 -1.88424 D25 2.71039 -0.00477 0.00000 -0.08118 -0.08044 2.62995 D26 -1.48352 -0.00345 0.00000 -0.06293 -0.06277 -1.54628 D27 0.51336 -0.00291 0.00000 -0.06425 -0.06345 0.44992 D28 -1.62748 -0.00379 0.00000 -0.07031 -0.06998 -1.69745 D29 0.46181 -0.00247 0.00000 -0.05205 -0.05231 0.40950 D30 2.45869 -0.00194 0.00000 -0.05338 -0.05299 2.40570 D31 1.00427 -0.00141 0.00000 -0.02466 -0.02446 0.97981 D32 -1.35270 -0.00528 0.00000 -0.08544 -0.08623 -1.43892 D33 -0.88147 0.00177 0.00000 0.01661 0.01769 -0.86378 D34 3.04474 -0.00211 0.00000 -0.04416 -0.04407 3.00067 D35 -3.13119 -0.00595 0.00000 -0.07464 -0.07470 3.07730 D36 0.79502 -0.00983 0.00000 -0.13542 -0.13646 0.65856 D37 -1.29760 0.00837 0.00000 0.06619 0.06647 -1.23113 D38 0.73764 -0.00862 0.00000 -0.06183 -0.06175 0.67590 D39 -3.13894 0.00414 0.00000 -0.01292 -0.01279 3.13146 D40 1.02522 0.01598 0.00000 0.15024 0.14989 1.17511 D41 3.06047 -0.00100 0.00000 0.02222 0.02167 3.08214 D42 -0.81611 0.01175 0.00000 0.07113 0.07063 -0.74548 Item Value Threshold Converged? Maximum Force 0.024312 0.000450 NO RMS Force 0.006716 0.000300 NO Maximum Displacement 0.231709 0.001800 NO RMS Displacement 0.057906 0.001200 NO Predicted change in Energy=-2.426521D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085208 1.626189 0.534531 2 6 0 0.891634 1.041876 0.103011 3 6 0 0.551480 1.359916 -1.238877 4 6 0 0.085344 3.263974 -1.229063 5 6 0 0.621798 3.753345 -0.012300 6 6 0 1.978437 3.575412 0.231642 7 1 0 2.558897 1.385170 1.469085 8 1 0 0.049559 1.120362 0.776188 9 1 0 -0.019465 3.570482 0.836097 10 1 0 2.646716 3.692995 -0.602644 11 1 0 2.402230 3.950391 1.147906 12 1 0 2.860753 1.604647 -0.221160 13 1 0 -0.202689 0.833678 -1.797566 14 1 0 1.433435 1.470054 -1.856197 15 1 0 0.600051 3.523403 -2.141436 16 1 0 -0.980247 3.365559 -1.355428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397229 0.000000 3 C 2.359703 1.420393 0.000000 4 C 3.129227 2.713345 1.960310 0.000000 5 C 2.639202 2.727301 2.690342 1.416961 0.000000 6 C 1.975503 2.759799 3.017790 2.411318 1.389834 7 H 1.075110 2.182607 3.370967 4.114410 3.399281 8 H 2.111428 1.080934 2.090407 2.935538 2.807449 9 H 2.881123 2.785923 3.085142 2.090411 1.079090 10 H 2.424901 3.256791 3.199698 2.671533 2.110081 11 H 2.424592 3.439936 3.979016 3.389559 2.134208 12 H 1.083053 2.073458 2.535426 3.387054 3.110217 13 H 3.361730 2.202971 1.076026 2.512468 3.520144 14 H 2.482895 2.077349 1.082154 2.329977 3.045017 15 H 3.600821 3.358651 2.344707 1.079191 2.141627 16 H 3.999296 3.321217 2.526337 1.077855 2.126245 6 7 8 9 10 6 C 0.000000 7 H 2.581735 0.000000 8 H 3.169285 2.616679 0.000000 9 H 2.087344 3.438636 2.451824 0.000000 10 H 1.075386 3.102552 3.907025 3.032080 0.000000 11 H 1.076916 2.589993 3.698959 2.471065 1.786183 12 H 2.206224 1.730957 3.021928 3.643894 2.133668 13 H 4.048716 4.312947 2.601928 3.802611 4.209827 14 H 3.014735 3.511605 2.994469 3.710952 2.825759 15 H 2.744841 4.630872 3.819709 3.041665 2.566219 16 H 3.364022 4.942202 3.262698 2.401641 3.718704 11 12 13 14 15 11 H 0.000000 12 H 2.754469 0.000000 13 H 5.017500 3.530458 0.000000 14 H 4.014383 2.174558 1.756506 0.000000 15 H 3.774909 3.532685 2.827943 2.234308 0.000000 16 H 4.248512 4.375004 2.685238 3.109593 1.772023 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 1.359410 0.741487 -0.060661 2 6 0 1.273628 -0.552958 0.458285 3 6 0 0.450647 -1.422321 -0.306193 4 6 0 -1.381077 -0.769073 -0.059476 5 6 0 -1.222991 0.544741 0.447162 6 6 0 -0.469847 1.451605 -0.289052 7 1 0 2.040820 1.485099 0.311606 8 1 0 1.089194 -0.631518 1.520467 9 1 0 -1.048599 0.568985 1.511790 10 1 0 -0.572713 1.420613 -1.359058 11 1 0 -0.348781 2.456508 0.078727 12 1 0 1.443157 0.756546 -1.140366 13 1 0 0.444400 -2.491067 -0.181398 14 1 0 0.503786 -1.192059 -1.362229 15 1 0 -1.690613 -0.873365 -1.088049 16 1 0 -1.919265 -1.460625 0.568124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925116 4.1002381 2.5731889 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 232.9774481866 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= 7.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999750 0.004997 0.011630 0.018416 Ang= 2.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724776. 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) = -231.568996413 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024854249 -0.033132683 -0.022935168 2 6 -0.010002648 0.033202333 -0.006891251 3 6 0.017899843 -0.007259049 -0.001748099 4 6 0.000114695 0.012966730 -0.000028925 5 6 0.003570731 -0.024208711 -0.009670380 6 6 -0.009639994 0.030451844 0.008738614 7 1 -0.014485991 0.013109684 0.012076853 8 1 0.003452319 -0.024549185 0.005652123 9 1 -0.000907751 0.017358216 0.001923775 10 1 0.000324783 -0.003856578 -0.001270808 11 1 -0.001927450 -0.004500260 0.002550945 12 1 -0.000862467 -0.005825031 0.001009503 13 1 -0.012029992 0.007654977 0.008820003 14 1 -0.002340980 -0.001945779 -0.002320303 15 1 0.002985982 -0.001255900 0.001904100 16 1 -0.001005329 -0.008210607 0.002189020 ------------------------------------------------------------------- Cartesian Forces: Max 0.033202333 RMS 0.012723408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017718721 RMS 0.004480113 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05848 0.00263 0.00638 0.01478 0.01537 Eigenvalues --- 0.02564 0.03110 0.03738 0.04108 0.05079 Eigenvalues --- 0.05588 0.06102 0.06208 0.06483 0.07257 Eigenvalues --- 0.07313 0.07706 0.08001 0.08687 0.09302 Eigenvalues --- 0.10244 0.12069 0.12243 0.12655 0.16368 Eigenvalues --- 0.18344 0.20279 0.23144 0.26925 0.27739 Eigenvalues --- 0.28192 0.29345 0.37196 0.37227 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37232 0.37241 Eigenvalues --- 0.37267 0.373361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 A5 D5 D42 1 0.64570 -0.45692 -0.19113 0.16631 0.14823 D2 A25 R5 R1 D39 1 -0.14351 -0.13362 0.12103 -0.11732 0.11442 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04809 -0.11732 0.00991 -0.05848 2 R2 -0.63764 0.64570 -0.00426 0.00263 3 R3 0.00099 0.00210 -0.00114 0.00638 4 R4 0.00084 -0.01486 0.02132 0.01478 5 R5 -0.01645 0.12103 -0.01738 0.01537 6 R6 -0.00038 -0.00073 -0.01497 0.02564 7 R7 0.51870 -0.45692 -0.01013 0.03110 8 R8 -0.00223 0.00192 -0.00184 0.03738 9 R9 -0.00158 -0.00043 -0.00659 0.04108 10 R10 -0.02715 0.11426 0.00349 0.05079 11 R11 -0.00168 0.00023 0.00325 0.05588 12 R12 -0.00216 0.00014 -0.00532 0.06102 13 R13 -0.01780 -0.11004 -0.00626 0.06208 14 R14 -0.00045 -0.00209 0.00248 0.06483 15 R15 0.00057 0.00472 -0.00952 0.07257 16 R16 0.00105 -0.00459 -0.01040 0.07313 17 A1 0.14153 -0.11198 -0.00251 0.07706 18 A2 -0.00244 0.02803 0.00026 0.08001 19 A3 0.02094 0.07472 -0.00587 0.08687 20 A4 -0.08158 0.09860 -0.00463 0.09302 21 A5 -0.00859 -0.19113 0.00060 0.10244 22 A6 -0.07691 0.04033 -0.00194 0.12069 23 A7 -0.02287 0.01868 -0.00009 0.12243 24 A8 0.03774 0.01630 0.00134 0.12655 25 A9 -0.03458 0.01934 -0.00314 0.16368 26 A10 -0.10785 0.09255 0.00262 0.18344 27 A11 0.10117 -0.09544 0.00694 0.20279 28 A12 -0.04894 -0.01631 -0.00237 0.23144 29 A13 0.14328 -0.01078 0.00004 0.26925 30 A14 -0.05019 0.06978 -0.00753 0.27739 31 A15 -0.06497 0.00731 -0.00353 0.28192 32 A16 -0.09376 0.03791 0.00304 0.29345 33 A17 0.01786 0.07609 -0.00137 0.37196 34 A18 0.08543 -0.00007 0.00023 0.37227 35 A19 -0.00617 -0.04526 -0.00006 0.37230 36 A20 0.06786 -0.03352 0.00001 0.37230 37 A21 -0.07037 -0.00548 0.00000 0.37230 38 A22 -0.02664 0.02407 -0.00058 0.37232 39 A23 -0.02586 0.00170 0.00001 0.37232 40 A24 0.07638 -0.00010 -0.00131 0.37241 41 A25 0.08578 -0.13362 -0.00042 0.37267 42 A26 0.03173 0.06517 0.00121 0.37336 43 A27 -0.06940 -0.05177 0.000001000.00000 44 A28 -0.00363 0.03462 0.000001000.00000 45 A29 0.02413 0.01989 0.000001000.00000 46 A30 -0.05473 0.02839 0.000001000.00000 47 D1 0.03001 -0.07564 0.000001000.00000 48 D2 0.06810 -0.14351 0.000001000.00000 49 D3 0.07125 -0.02314 0.000001000.00000 50 D4 0.10934 -0.09101 0.000001000.00000 51 D5 -0.03187 0.16631 0.000001000.00000 52 D6 0.00622 0.09844 0.000001000.00000 53 D7 0.04256 0.04159 0.000001000.00000 54 D8 0.00428 0.02805 0.000001000.00000 55 D9 0.07435 -0.00631 0.000001000.00000 56 D10 -0.01811 0.01657 0.000001000.00000 57 D11 -0.05639 0.00304 0.000001000.00000 58 D12 0.01368 -0.03132 0.000001000.00000 59 D13 0.07466 0.04451 0.000001000.00000 60 D14 0.03637 0.03098 0.000001000.00000 61 D15 0.10645 -0.00339 0.000001000.00000 62 D16 0.12808 -0.10190 0.000001000.00000 63 D17 -0.05128 -0.10233 0.000001000.00000 64 D18 0.00220 0.01463 0.000001000.00000 65 D19 0.12517 -0.03794 0.000001000.00000 66 D20 -0.05420 -0.03838 0.000001000.00000 67 D21 -0.00071 0.07858 0.000001000.00000 68 D22 -0.07381 0.07475 0.000001000.00000 69 D23 -0.10091 0.06526 0.000001000.00000 70 D24 -0.14600 0.09207 0.000001000.00000 71 D25 0.07674 0.01326 0.000001000.00000 72 D26 0.04963 0.00377 0.000001000.00000 73 D27 0.00454 0.03058 0.000001000.00000 74 D28 0.02111 0.04598 0.000001000.00000 75 D29 -0.00599 0.03649 0.000001000.00000 76 D30 -0.05108 0.06330 0.000001000.00000 77 D31 0.01364 0.07038 0.000001000.00000 78 D32 -0.04869 0.03808 0.000001000.00000 79 D33 0.05228 -0.02557 0.000001000.00000 80 D34 -0.01006 -0.05786 0.000001000.00000 81 D35 0.09337 0.07799 0.000001000.00000 82 D36 0.03104 0.04569 0.000001000.00000 83 D37 -0.10288 -0.03038 0.000001000.00000 84 D38 -0.01354 -0.02110 0.000001000.00000 85 D39 -0.08604 0.11442 0.000001000.00000 86 D40 -0.08093 0.00343 0.000001000.00000 87 D41 0.00841 0.01271 0.000001000.00000 88 D42 -0.06410 0.14823 0.000001000.00000 RFO step: Lambda0=1.634070840D-03 Lambda=-2.86674122D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.992 Iteration 1 RMS(Cart)= 0.06896183 RMS(Int)= 0.00922501 Iteration 2 RMS(Cart)= 0.00684379 RMS(Int)= 0.00205717 Iteration 3 RMS(Cart)= 0.00007878 RMS(Int)= 0.00205573 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00205573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64038 -0.00091 0.00000 0.01819 0.01944 2.65982 R2 3.73316 0.01772 0.00000 -0.00069 -0.00008 3.73308 R3 2.03166 0.00118 0.00000 -0.00092 -0.00092 2.03075 R4 2.04667 -0.00121 0.00000 -0.00861 -0.00861 2.03806 R5 2.68415 -0.00601 0.00000 -0.06864 -0.06824 2.61591 R6 2.04267 -0.00095 0.00000 -0.00559 -0.00559 2.03707 R7 3.70445 0.00044 0.00000 0.11099 0.11049 3.81494 R8 2.03339 0.00011 0.00000 -0.00221 -0.00221 2.03118 R9 2.04497 -0.00078 0.00000 -0.00597 -0.00597 2.03901 R10 2.67767 -0.00524 0.00000 -0.06124 -0.06212 2.61555 R11 2.03937 -0.00049 0.00000 -0.00592 -0.00592 2.03346 R12 2.03685 -0.00004 0.00000 -0.00280 -0.00280 2.03405 R13 2.62641 -0.00531 0.00000 0.00648 0.00556 2.63197 R14 2.03918 -0.00089 0.00000 -0.00054 -0.00054 2.03865 R15 2.03219 0.00077 0.00000 -0.00029 -0.00029 2.03189 R16 2.03508 -0.00016 0.00000 -0.00374 -0.00374 2.03134 A1 1.89559 -0.00378 0.00000 -0.01067 -0.01415 1.88143 A2 2.15446 -0.00002 0.00000 -0.03418 -0.04426 2.11020 A3 1.96914 0.00180 0.00000 0.03787 0.03709 2.00623 A4 1.95874 -0.00404 0.00000 -0.10631 -0.11308 1.84566 A5 1.52213 0.00378 0.00000 0.10182 0.10179 1.62392 A6 1.86143 0.00360 0.00000 0.05584 0.06143 1.92286 A7 1.98527 0.00079 0.00000 0.02793 0.02775 2.01302 A8 2.02949 0.00029 0.00000 0.01288 0.00874 2.03823 A9 1.96658 0.00340 0.00000 0.05270 0.04948 2.01606 A10 1.84388 0.00276 0.00000 -0.01162 -0.01242 1.83145 A11 2.15180 -0.00126 0.00000 0.00269 -0.00102 2.15078 A12 1.94608 0.00176 0.00000 0.03727 0.03629 1.98238 A13 1.88700 -0.00568 0.00000 -0.08120 -0.08234 1.80466 A14 1.66875 -0.00098 0.00000 -0.00918 -0.00837 1.66037 A15 1.90160 0.00292 0.00000 0.04738 0.04570 1.94730 A16 1.82320 0.00178 0.00000 0.01673 0.01518 1.83838 A17 1.68691 -0.00307 0.00000 -0.05182 -0.05171 1.63520 A18 1.90291 -0.00388 0.00000 -0.06253 -0.06168 1.84123 A19 2.05148 0.00117 0.00000 0.02889 0.02872 2.08020 A20 2.02908 -0.00011 0.00000 0.00540 0.00490 2.03398 A21 1.92809 0.00275 0.00000 0.03804 0.03490 1.96299 A22 2.06696 0.00230 0.00000 0.03156 0.02789 2.09485 A23 1.97319 0.00189 0.00000 0.02842 0.02798 2.00117 A24 2.00466 -0.00119 0.00000 0.00463 0.00327 2.00793 A25 1.77827 0.00137 0.00000 0.04508 0.04446 1.82273 A26 1.76527 -0.00740 0.00000 -0.08300 -0.08234 1.68293 A27 1.76384 0.00159 0.00000 0.04141 0.04125 1.80509 A28 2.04477 0.00049 0.00000 -0.00446 -0.00396 2.04081 A29 2.08160 0.00025 0.00000 -0.01189 -0.01334 2.06827 A30 1.95784 0.00196 0.00000 0.01149 0.01230 1.97014 D1 0.94626 0.00163 0.00000 0.06490 0.06426 1.01052 D2 -1.38191 -0.00481 0.00000 -0.06105 -0.06160 -1.44351 D3 -2.98972 -0.00977 0.00000 -0.16123 -0.16013 3.13334 D4 0.96530 -0.01621 0.00000 -0.28717 -0.28599 0.67931 D5 -0.71065 -0.00168 0.00000 -0.06132 -0.06208 -0.77273 D6 -3.03882 -0.00812 0.00000 -0.18727 -0.18794 3.05643 D7 0.24258 -0.00501 0.00000 -0.09741 -0.09673 0.14584 D8 -1.87139 -0.00333 0.00000 -0.07841 -0.07670 -1.94809 D9 2.39598 -0.00362 0.00000 -0.07777 -0.07521 2.32076 D10 -2.20046 0.00302 0.00000 0.07158 0.06658 -2.13388 D11 1.96876 0.00470 0.00000 0.09059 0.08661 2.05537 D12 -0.04706 0.00441 0.00000 0.09122 0.08810 0.04104 D13 2.21767 -0.00214 0.00000 -0.02310 -0.02225 2.19543 D14 0.10371 -0.00046 0.00000 -0.00410 -0.00222 0.10149 D15 -1.91211 -0.00075 0.00000 -0.00346 -0.00073 -1.91284 D16 -1.20749 -0.00050 0.00000 0.02632 0.02469 -1.18281 D17 2.89813 0.00592 0.00000 0.15244 0.15180 3.04993 D18 0.58460 0.00033 0.00000 0.02445 0.02259 0.60719 D19 1.15010 0.00429 0.00000 0.12946 0.12998 1.28007 D20 -1.02747 0.01072 0.00000 0.25557 0.25710 -0.77037 D21 2.94219 0.00513 0.00000 0.12758 0.12788 3.07007 D22 0.29580 -0.00050 0.00000 -0.05655 -0.05736 0.23843 D23 2.40275 0.00013 0.00000 -0.03987 -0.04152 2.36122 D24 -1.88424 0.00071 0.00000 -0.03834 -0.03861 -1.92285 D25 2.62995 -0.00408 0.00000 -0.11842 -0.11763 2.51232 D26 -1.54628 -0.00345 0.00000 -0.10174 -0.10179 -1.64808 D27 0.44992 -0.00287 0.00000 -0.10021 -0.09888 0.35104 D28 -1.69745 -0.00267 0.00000 -0.09029 -0.09014 -1.78759 D29 0.40950 -0.00204 0.00000 -0.07361 -0.07430 0.33520 D30 2.40570 -0.00146 0.00000 -0.07207 -0.07139 2.33431 D31 0.97981 -0.00079 0.00000 -0.02140 -0.02173 0.95808 D32 -1.43892 -0.00413 0.00000 -0.10587 -0.10669 -1.54561 D33 -0.86378 0.00132 0.00000 0.01864 0.01942 -0.84437 D34 3.00067 -0.00201 0.00000 -0.06584 -0.06554 2.93513 D35 3.07730 -0.00445 0.00000 -0.08492 -0.08551 2.99179 D36 0.65856 -0.00779 0.00000 -0.16940 -0.17047 0.48809 D37 -1.23113 0.00561 0.00000 0.09032 0.09024 -1.14089 D38 0.67590 -0.00218 0.00000 0.01726 0.01739 0.69329 D39 3.13146 0.00264 0.00000 0.01438 0.01476 -3.13696 D40 1.17511 0.01026 0.00000 0.18595 0.18536 1.36047 D41 3.08214 0.00247 0.00000 0.11288 0.11251 -3.08853 D42 -0.74548 0.00729 0.00000 0.11001 0.10989 -0.63560 Item Value Threshold Converged? Maximum Force 0.017719 0.000450 NO RMS Force 0.004480 0.000300 NO Maximum Displacement 0.269749 0.001800 NO RMS Displacement 0.070938 0.001200 NO Predicted change in Energy=-2.148003D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137811 1.619264 0.473067 2 6 0 0.928222 1.033666 0.054655 3 6 0 0.547272 1.324567 -1.243992 4 6 0 0.105060 3.294249 -1.227637 5 6 0 0.617752 3.774531 -0.035088 6 6 0 1.960890 3.576886 0.275951 7 1 0 2.513902 1.458992 1.466892 8 1 0 0.128650 1.001685 0.776936 9 1 0 -0.058905 3.713227 0.802885 10 1 0 2.667356 3.681204 -0.527880 11 1 0 2.332213 3.956387 1.210609 12 1 0 2.942450 1.562115 -0.242786 13 1 0 -0.308240 0.881159 -1.720226 14 1 0 1.377529 1.417706 -1.926803 15 1 0 0.634143 3.491619 -2.143617 16 1 0 -0.962964 3.350196 -1.349177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407515 0.000000 3 C 2.359015 1.384280 0.000000 4 C 3.135290 2.726188 2.018778 0.000000 5 C 2.685885 2.759853 2.732900 1.384087 0.000000 6 C 1.975460 2.753787 3.062921 2.405154 1.392777 7 H 1.074625 2.165570 3.351804 4.053538 3.348589 8 H 2.123786 1.077974 2.088934 3.045441 2.930406 9 H 3.052708 2.952002 3.203569 2.079771 1.078805 10 H 2.352426 3.220775 3.249817 2.684167 2.110078 11 H 2.458436 3.442342 4.017158 3.368038 2.127019 12 H 1.078496 2.103531 2.606860 3.467131 3.215921 13 H 3.367269 2.168478 1.074854 2.497291 3.474012 14 H 2.525476 2.067738 1.078996 2.372640 3.116163 15 H 3.551587 3.310652 2.347975 1.076060 2.127488 16 H 3.991429 3.303580 2.528844 1.076373 2.098941 6 7 8 9 10 6 C 0.000000 7 H 2.491914 0.000000 8 H 3.199960 2.524796 0.000000 9 H 2.091846 3.484511 2.718145 0.000000 10 H 1.075231 2.990132 3.915021 3.033885 0.000000 11 H 1.074936 2.517077 3.711337 2.437788 1.791757 12 H 2.300402 1.765584 3.044894 3.837818 2.155805 13 H 4.049768 4.296056 2.537955 3.801167 4.256303 14 H 3.139187 3.579136 3.007154 3.844991 2.957036 15 H 2.760768 4.549818 3.871037 3.035013 2.603940 16 H 3.352813 4.857519 3.350743 2.362305 3.736752 11 12 13 14 15 11 H 0.000000 12 H 2.866581 0.000000 13 H 5.001882 3.635040 0.000000 14 H 4.147250 2.303421 1.781116 0.000000 15 H 3.788177 3.558711 2.807464 2.213762 0.000000 16 H 4.216416 4.435492 2.581179 3.089672 1.789382 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 1.120780 1.075994 -0.091753 2 6 0 1.371104 -0.197226 0.453545 3 6 0 0.859223 -1.261832 -0.268136 4 6 0 -1.144977 -1.091117 -0.096363 5 6 0 -1.362324 0.180635 0.404742 6 6 0 -0.836394 1.288891 -0.254798 7 1 0 1.471009 1.965360 0.399355 8 1 0 1.304355 -0.288170 1.525599 9 1 0 -1.360312 0.246542 1.481530 10 1 0 -0.869589 1.277090 -1.329452 11 1 0 -1.016530 2.264829 0.158223 12 1 0 1.275686 1.153437 -1.156253 13 1 0 1.044420 -2.289496 -0.013343 14 1 0 0.878009 -1.108265 -1.335982 15 1 0 -1.320405 -1.280593 -1.140982 16 1 0 -1.451109 -1.912810 0.527882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6127035 4.0267880 2.5271127 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 232.4711678938 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= 7.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990736 0.000392 0.010029 -0.135427 Ang= 15.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724747. 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) = -231.589549539 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0012 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 0.009833810 -0.011738697 -0.004364475 2 6 -0.003296317 0.026170917 0.003000525 3 6 0.011022766 -0.019122835 -0.009686272 4 6 -0.007259007 0.019891260 -0.006225457 5 6 -0.002369253 -0.018151593 0.003088903 6 6 0.002854468 0.008908279 0.001710508 7 1 -0.006914191 0.003965526 0.004556570 8 1 0.003020845 -0.015445236 0.002640170 9 1 -0.000371553 0.011015732 0.000297320 10 1 0.000840447 0.000927612 -0.000810093 11 1 -0.000087417 -0.003209929 0.002280279 12 1 -0.000523828 -0.001821625 -0.000130491 13 1 -0.006453879 0.005233572 0.006528227 14 1 -0.002583866 0.000540860 -0.002831678 15 1 0.002788043 -0.002130606 0.000848366 16 1 -0.000501069 -0.005033238 -0.000902402 ------------------------------------------------------------------- Cartesian Forces: Max 0.026170917 RMS 0.008048631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008695695 RMS 0.002689418 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05893 0.00270 0.00577 0.01332 0.01482 Eigenvalues --- 0.02784 0.03020 0.03578 0.04346 0.04931 Eigenvalues --- 0.05620 0.05959 0.06134 0.06447 0.07071 Eigenvalues --- 0.07243 0.07904 0.08173 0.08840 0.09369 Eigenvalues --- 0.10054 0.11871 0.12501 0.13174 0.16373 Eigenvalues --- 0.18590 0.20289 0.23058 0.27034 0.27983 Eigenvalues --- 0.28280 0.29362 0.37196 0.37227 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37232 0.37241 Eigenvalues --- 0.37268 0.373381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 A5 D5 D2 1 0.64079 -0.46428 -0.18680 0.16693 -0.13829 D42 A25 R1 R5 R13 1 0.13726 -0.13275 -0.11650 0.11563 -0.11411 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04468 -0.11650 -0.00168 -0.05893 2 R2 -0.66231 0.64079 -0.00342 0.00270 3 R3 0.00079 0.00133 -0.00042 0.00577 4 R4 0.00053 -0.01466 0.01147 0.01332 5 R5 -0.01991 0.11563 0.01524 0.01482 6 R6 -0.00063 -0.00066 -0.00492 0.02784 7 R7 0.50578 -0.46428 0.00376 0.03020 8 R8 -0.00247 0.00190 -0.00100 0.03578 9 R9 -0.00185 -0.00031 -0.00319 0.04346 10 R10 -0.02490 0.11080 0.00171 0.04931 11 R11 -0.00198 0.00009 0.00011 0.05620 12 R12 -0.00240 -0.00004 0.00089 0.05959 13 R13 -0.01323 -0.11411 -0.00219 0.06134 14 R14 -0.00059 -0.00194 0.00012 0.06447 15 R15 0.00039 0.00390 -0.00323 0.07071 16 R16 0.00080 -0.00508 -0.00230 0.07243 17 A1 0.14819 -0.10745 0.00235 0.07904 18 A2 -0.03184 0.02882 -0.00023 0.08173 19 A3 0.00735 0.07741 -0.00102 0.08840 20 A4 -0.07404 0.09377 -0.00214 0.09369 21 A5 -0.00099 -0.18680 0.00018 0.10054 22 A6 -0.03368 0.02875 -0.00076 0.11871 23 A7 -0.02157 0.00977 0.00018 0.12501 24 A8 0.03786 0.01410 0.00086 0.13174 25 A9 -0.03356 0.01487 0.00011 0.16373 26 A10 -0.11530 0.09496 0.00106 0.18590 27 A11 0.09872 -0.08944 0.00765 0.20289 28 A12 -0.04503 -0.01827 0.00432 0.23058 29 A13 0.15251 -0.00934 -0.00150 0.27034 30 A14 -0.03902 0.07250 0.00570 0.27983 31 A15 -0.06563 0.01080 0.00677 0.28280 32 A16 -0.09616 0.04659 -0.00298 0.29362 33 A17 0.03001 0.07747 -0.00052 0.37196 34 A18 0.08382 0.00289 0.00040 0.37227 35 A19 -0.01029 -0.04485 -0.00016 0.37230 36 A20 0.06456 -0.03553 -0.00013 0.37230 37 A21 -0.06744 -0.00238 0.00029 0.37230 38 A22 -0.02811 0.02355 -0.00006 0.37232 39 A23 -0.02432 0.00004 0.00027 0.37232 40 A24 0.07592 -0.00427 0.00010 0.37241 41 A25 0.08360 -0.13275 -0.00075 0.37268 42 A26 0.04461 0.06493 0.00170 0.37338 43 A27 -0.05622 -0.04809 0.000001000.00000 44 A28 -0.06095 0.03235 0.000001000.00000 45 A29 -0.00404 0.02262 0.000001000.00000 46 A30 0.01639 0.02755 0.000001000.00000 47 D1 0.04325 -0.07950 0.000001000.00000 48 D2 0.08048 -0.13829 0.000001000.00000 49 D3 0.05054 -0.02505 0.000001000.00000 50 D4 0.08777 -0.08385 0.000001000.00000 51 D5 -0.03953 0.16693 0.000001000.00000 52 D6 -0.00230 0.10813 0.000001000.00000 53 D7 0.02653 0.05328 0.000001000.00000 54 D8 0.05228 0.03214 0.000001000.00000 55 D9 0.03420 -0.00612 0.000001000.00000 56 D10 0.01917 0.02490 0.000001000.00000 57 D11 0.04492 0.00376 0.000001000.00000 58 D12 0.02684 -0.03450 0.000001000.00000 59 D13 0.06762 0.03939 0.000001000.00000 60 D14 0.09337 0.01825 0.000001000.00000 61 D15 0.07529 -0.02001 0.000001000.00000 62 D16 0.12563 -0.10059 0.000001000.00000 63 D17 -0.04346 -0.11385 0.000001000.00000 64 D18 0.00557 0.02429 0.000001000.00000 65 D19 0.11740 -0.04284 0.000001000.00000 66 D20 -0.05169 -0.05609 0.000001000.00000 67 D21 -0.00266 0.08205 0.000001000.00000 68 D22 -0.07307 0.07401 0.000001000.00000 69 D23 -0.09670 0.06565 0.000001000.00000 70 D24 -0.14137 0.08959 0.000001000.00000 71 D25 0.06415 0.01564 0.000001000.00000 72 D26 0.04051 0.00728 0.000001000.00000 73 D27 -0.00415 0.03122 0.000001000.00000 74 D28 0.01456 0.04677 0.000001000.00000 75 D29 -0.00907 0.03841 0.000001000.00000 76 D30 -0.05373 0.06235 0.000001000.00000 77 D31 0.02421 0.06603 0.000001000.00000 78 D32 -0.04032 0.03771 0.000001000.00000 79 D33 0.05333 -0.03952 0.000001000.00000 80 D34 -0.01120 -0.06784 0.000001000.00000 81 D35 0.09788 0.08227 0.000001000.00000 82 D36 0.03335 0.05395 0.000001000.00000 83 D37 -0.09922 -0.03569 0.000001000.00000 84 D38 -0.02086 -0.02429 0.000001000.00000 85 D39 -0.08613 0.10731 0.000001000.00000 86 D40 -0.06912 -0.00573 0.000001000.00000 87 D41 0.00925 0.00566 0.000001000.00000 88 D42 -0.05603 0.13726 0.000001000.00000 RFO step: Lambda0=4.763524850D-05 Lambda=-1.51700180D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05565881 RMS(Int)= 0.00771595 Iteration 2 RMS(Cart)= 0.00581539 RMS(Int)= 0.00201482 Iteration 3 RMS(Cart)= 0.00006524 RMS(Int)= 0.00201375 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00201375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65982 -0.00135 0.00000 -0.00865 -0.00813 2.65168 R2 3.73308 0.00403 0.00000 0.08709 0.08745 3.82053 R3 2.03075 0.00120 0.00000 0.00257 0.00257 2.03332 R4 2.03806 -0.00021 0.00000 -0.00624 -0.00624 2.03183 R5 2.61591 0.00451 0.00000 0.01094 0.01199 2.62789 R6 2.03707 -0.00001 0.00000 -0.00261 -0.00261 2.03446 R7 3.81494 0.00870 0.00000 0.06568 0.06522 3.88016 R8 2.03118 0.00009 0.00000 -0.00119 -0.00119 2.02999 R9 2.03901 -0.00015 0.00000 -0.00351 -0.00351 2.03549 R10 2.61555 0.00491 0.00000 0.01843 0.01724 2.63278 R11 2.03346 0.00026 0.00000 -0.00208 -0.00208 2.03138 R12 2.03405 0.00034 0.00000 -0.00061 -0.00061 2.03344 R13 2.63197 0.00502 0.00000 0.03189 0.03169 2.66366 R14 2.03865 -0.00016 0.00000 -0.00033 -0.00033 2.03832 R15 2.03189 0.00125 0.00000 0.00436 0.00436 2.03625 R16 2.03134 0.00082 0.00000 0.00035 0.00035 2.03168 A1 1.88143 -0.00127 0.00000 -0.04651 -0.04521 1.83623 A2 2.11020 -0.00167 0.00000 -0.03157 -0.03381 2.07639 A3 2.00623 0.00072 0.00000 0.03317 0.03249 2.03872 A4 1.84566 -0.00049 0.00000 -0.01370 -0.01801 1.82765 A5 1.62392 0.00053 0.00000 0.00340 0.00448 1.62840 A6 1.92286 0.00229 0.00000 0.05027 0.05036 1.97322 A7 2.01302 0.00439 0.00000 0.05978 0.05511 2.06813 A8 2.03823 -0.00169 0.00000 0.01235 0.00220 2.04043 A9 2.01606 0.00122 0.00000 0.06009 0.05314 2.06920 A10 1.83145 -0.00093 0.00000 -0.02562 -0.02323 1.80823 A11 2.15078 -0.00035 0.00000 -0.02763 -0.03264 2.11814 A12 1.98238 0.00212 0.00000 0.05561 0.05477 2.03715 A13 1.80466 -0.00231 0.00000 -0.06391 -0.06726 1.73740 A14 1.66037 -0.00126 0.00000 -0.01242 -0.01320 1.64718 A15 1.94730 0.00135 0.00000 0.04687 0.04572 1.99303 A16 1.83838 -0.00322 0.00000 -0.01977 -0.01917 1.81921 A17 1.63520 -0.00182 0.00000 -0.04295 -0.04283 1.59237 A18 1.84123 -0.00064 0.00000 -0.04356 -0.04350 1.79773 A19 2.08020 0.00197 0.00000 0.02170 0.01967 2.09987 A20 2.03398 0.00121 0.00000 0.01976 0.01825 2.05223 A21 1.96299 0.00064 0.00000 0.02842 0.02603 1.98902 A22 2.09485 0.00402 0.00000 0.03670 0.03299 2.12784 A23 2.00117 0.00025 0.00000 0.03503 0.03164 2.03281 A24 2.00793 -0.00180 0.00000 0.01418 0.01007 2.01800 A25 1.82273 -0.00037 0.00000 -0.00751 -0.00643 1.81630 A26 1.68293 -0.00044 0.00000 0.00316 0.00301 1.68594 A27 1.80509 -0.00105 0.00000 -0.01036 -0.01106 1.79403 A28 2.04081 0.00026 0.00000 0.00458 0.00482 2.04563 A29 2.06827 0.00060 0.00000 -0.00697 -0.00769 2.06058 A30 1.97014 0.00035 0.00000 0.01315 0.01327 1.98341 D1 1.01052 0.00123 0.00000 0.05099 0.05169 1.06221 D2 -1.44351 -0.00465 0.00000 -0.15371 -0.15253 -1.59604 D3 3.13334 -0.00183 0.00000 -0.03339 -0.03200 3.10133 D4 0.67931 -0.00771 0.00000 -0.23810 -0.23623 0.44308 D5 -0.77273 0.00098 0.00000 0.05810 0.05847 -0.71426 D6 3.05643 -0.00490 0.00000 -0.14660 -0.14576 2.91067 D7 0.14584 -0.00118 0.00000 -0.03219 -0.03136 0.11448 D8 -1.94809 -0.00120 0.00000 -0.03614 -0.03579 -1.98388 D9 2.32076 -0.00117 0.00000 -0.04855 -0.04809 2.27268 D10 -2.13388 0.00202 0.00000 0.04593 0.04609 -2.08778 D11 2.05537 0.00201 0.00000 0.04199 0.04166 2.09704 D12 0.04104 0.00203 0.00000 0.02957 0.02937 0.07041 D13 2.19543 -0.00048 0.00000 -0.00577 -0.00509 2.19033 D14 0.10149 -0.00050 0.00000 -0.00971 -0.00953 0.09197 D15 -1.91284 -0.00047 0.00000 -0.02213 -0.02182 -1.93466 D16 -1.18281 -0.00109 0.00000 -0.03250 -0.03334 -1.21615 D17 3.04993 0.00308 0.00000 0.09441 0.09162 3.14155 D18 0.60719 -0.00223 0.00000 -0.03918 -0.04126 0.56593 D19 1.28007 0.00353 0.00000 0.15044 0.15401 1.43408 D20 -0.77037 0.00770 0.00000 0.27734 0.27897 -0.49140 D21 3.07007 0.00239 0.00000 0.14375 0.14609 -3.06702 D22 0.23843 -0.00107 0.00000 -0.03358 -0.03374 0.20469 D23 2.36122 -0.00042 0.00000 -0.03083 -0.03148 2.32975 D24 -1.92285 -0.00047 0.00000 -0.02377 -0.02425 -1.94710 D25 2.51232 -0.00325 0.00000 -0.11486 -0.11361 2.39871 D26 -1.64808 -0.00260 0.00000 -0.11211 -0.11135 -1.75942 D27 0.35104 -0.00265 0.00000 -0.10505 -0.10412 0.24692 D28 -1.78759 -0.00268 0.00000 -0.08240 -0.08200 -1.86959 D29 0.33520 -0.00203 0.00000 -0.07966 -0.07974 0.25546 D30 2.33431 -0.00208 0.00000 -0.07260 -0.07251 2.26180 D31 0.95808 -0.00057 0.00000 0.02020 0.02081 0.97889 D32 -1.54561 -0.00374 0.00000 -0.11980 -0.12064 -1.66625 D33 -0.84437 0.00288 0.00000 0.07616 0.07748 -0.76688 D34 2.93513 -0.00028 0.00000 -0.06384 -0.06397 2.87116 D35 2.99179 -0.00294 0.00000 -0.03693 -0.03668 2.95510 D36 0.48809 -0.00610 0.00000 -0.17694 -0.17813 0.30996 D37 -1.14089 -0.00025 0.00000 0.00189 0.00150 -1.13939 D38 0.69329 -0.00088 0.00000 0.00303 0.00317 0.69646 D39 -3.13696 0.00102 0.00000 0.02393 0.02374 -3.11322 D40 1.36047 0.00365 0.00000 0.14962 0.14918 1.50965 D41 -3.08853 0.00301 0.00000 0.15075 0.15085 -2.93768 D42 -0.63560 0.00491 0.00000 0.17165 0.17142 -0.46418 Item Value Threshold Converged? Maximum Force 0.008696 0.000450 NO RMS Force 0.002689 0.000300 NO Maximum Displacement 0.216697 0.001800 NO RMS Displacement 0.056895 0.001200 NO Predicted change in Energy=-1.140317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.176865 1.591926 0.469277 2 6 0 0.952961 1.057784 0.038288 3 6 0 0.542426 1.308397 -1.266504 4 6 0 0.098139 3.313019 -1.256400 5 6 0 0.615364 3.772414 -0.047076 6 6 0 1.970312 3.595860 0.298996 7 1 0 2.484228 1.434431 1.488328 8 1 0 0.201638 0.891789 0.791288 9 1 0 -0.074053 3.827899 0.780617 10 1 0 2.699860 3.729530 -0.482654 11 1 0 2.297467 3.951327 1.259463 12 1 0 2.994641 1.554532 -0.227781 13 1 0 -0.385956 0.922073 -1.644423 14 1 0 1.317419 1.399713 -2.008981 15 1 0 0.642836 3.462100 -2.171069 16 1 0 -0.971003 3.324658 -1.377581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403211 0.000000 3 C 2.400982 1.390622 0.000000 4 C 3.203315 2.737339 2.053290 0.000000 5 C 2.731197 2.736874 2.750219 1.393209 0.000000 6 C 2.021735 2.746781 3.118034 2.450365 1.409547 7 H 1.075984 2.142256 3.372771 4.093415 3.363969 8 H 2.120237 1.076592 2.127019 3.172711 3.028535 9 H 3.187968 3.046202 3.304336 2.108125 1.078633 10 H 2.397717 3.234388 3.336289 2.746109 2.129951 11 H 2.491128 3.416367 4.055337 3.402066 2.137411 12 H 1.075196 2.118021 2.674488 3.541194 3.257701 13 H 3.388876 2.154676 1.074226 2.470127 3.417397 14 H 2.630087 2.107381 1.077137 2.390347 3.157794 15 H 3.580813 3.279966 2.338109 1.074960 2.146718 16 H 4.040089 3.293181 2.523512 1.076051 2.118322 6 7 8 9 10 6 C 0.000000 7 H 2.519999 0.000000 8 H 3.268419 2.447559 0.000000 9 H 2.113109 3.574121 2.949044 0.000000 10 H 1.077536 3.032944 3.989589 3.049610 0.000000 11 H 1.075120 2.534172 3.737976 2.422526 1.801690 12 H 2.343878 1.794430 3.046080 3.949930 2.209632 13 H 4.059312 4.279555 2.505768 3.797621 4.330563 14 H 3.252090 3.686980 3.056871 3.951473 3.109480 15 H 2.807367 4.570925 3.946735 3.059443 2.674624 16 H 3.396439 4.870833 3.463803 2.390730 3.800007 11 12 13 14 15 11 H 0.000000 12 H 2.905611 0.000000 13 H 4.980933 3.719585 0.000000 14 H 4.260746 2.451472 1.806247 0.000000 15 H 3.840013 3.598079 2.790610 2.175954 0.000000 16 H 4.246129 4.492407 2.487146 3.056297 1.803605 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 1.295455 0.925455 -0.107699 2 6 0 1.312043 -0.365404 0.442216 3 6 0 0.690621 -1.393182 -0.258738 4 6 0 -1.306833 -0.942516 -0.106831 5 6 0 -1.327611 0.356174 0.397156 6 6 0 -0.660592 1.416846 -0.248509 7 1 0 1.741112 1.733440 0.445739 8 1 0 1.373031 -0.437379 1.514667 9 1 0 -1.437143 0.455580 1.465599 10 1 0 -0.704287 1.443810 -1.324822 11 1 0 -0.695258 2.389203 0.208879 12 1 0 1.455233 1.002911 -1.168132 13 1 0 0.675688 -2.398511 0.119482 14 1 0 0.708482 -1.326185 -1.333642 15 1 0 -1.450421 -1.119171 -1.157410 16 1 0 -1.684931 -1.727933 0.524079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4922441 3.9701744 2.4641907 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 230.4237442393 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= 7.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997661 0.001935 0.001455 0.068309 Ang= 7.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724691. 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) = -231.598441088 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002590846 -0.003415630 -0.003656613 2 6 0.004049696 0.006517174 -0.009869624 3 6 0.004793583 -0.015332539 0.011689402 4 6 0.002881484 0.016482827 0.010510205 5 6 0.006483448 -0.005573755 -0.004648308 6 6 -0.013842973 0.005814782 -0.005416325 7 1 -0.002064480 0.002805480 0.000479580 8 1 -0.000204494 -0.005179937 -0.002206769 9 1 0.000079165 0.002082132 -0.001523303 10 1 -0.000067613 -0.001986699 0.000867125 11 1 0.000024690 -0.001551027 0.000641276 12 1 0.000730883 -0.000709404 -0.000158980 13 1 -0.001112062 0.000534813 0.002465640 14 1 -0.001707540 -0.000602272 0.000148339 15 1 0.001793879 0.000239705 0.001609798 16 1 0.000753181 -0.000125651 -0.000931443 ------------------------------------------------------------------- Cartesian Forces: Max 0.016482827 RMS 0.005401095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014263346 RMS 0.003141529 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05915 0.00295 0.00462 0.01223 0.01426 Eigenvalues --- 0.02727 0.03110 0.03473 0.04373 0.04891 Eigenvalues --- 0.05701 0.05802 0.06038 0.06454 0.07020 Eigenvalues --- 0.07311 0.07949 0.08207 0.08803 0.09181 Eigenvalues --- 0.09874 0.11566 0.13783 0.14178 0.15980 Eigenvalues --- 0.18810 0.20260 0.22926 0.27068 0.28095 Eigenvalues --- 0.29320 0.29422 0.37196 0.37228 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.37233 0.37243 Eigenvalues --- 0.37272 0.373401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 A5 D5 D6 1 0.62148 -0.47366 -0.18375 0.16159 0.14148 D17 A25 R5 D20 R13 1 -0.13597 -0.13115 0.11826 -0.11525 -0.11393 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04284 -0.11338 -0.00856 -0.05915 2 R2 -0.68894 0.62148 -0.00206 0.00295 3 R3 0.00051 0.00144 0.00187 0.00462 4 R4 0.00004 -0.01344 -0.00394 0.01223 5 R5 -0.02453 0.11826 0.00822 0.01426 6 R6 -0.00097 0.00000 -0.00036 0.02727 7 R7 0.47249 -0.47366 0.00171 0.03110 8 R8 -0.00282 0.00223 -0.00135 0.03473 9 R9 -0.00221 0.00061 -0.00049 0.04373 10 R10 -0.01791 0.11147 0.00042 0.04891 11 R11 -0.00235 0.00074 0.00148 0.05701 12 R12 -0.00271 0.00038 -0.00145 0.05802 13 R13 -0.01381 -0.11393 -0.00095 0.06038 14 R14 -0.00084 -0.00175 0.00186 0.06454 15 R15 0.00019 0.00370 -0.00380 0.07020 16 R16 0.00046 -0.00474 0.00037 0.07311 17 A1 0.13816 -0.09693 -0.00094 0.07949 18 A2 -0.09141 0.03334 0.00116 0.08207 19 A3 0.01467 0.06515 -0.00278 0.08803 20 A4 -0.05164 0.09523 0.00335 0.09181 21 A5 0.00262 -0.18375 0.00132 0.09874 22 A6 0.02237 0.01629 -0.00117 0.11566 23 A7 -0.00682 -0.00175 -0.00579 0.13783 24 A8 0.02985 0.00584 -0.00102 0.14178 25 A9 -0.03494 0.00471 0.00019 0.15980 26 A10 -0.12833 0.10071 0.00574 0.18810 27 A11 0.08994 -0.07571 0.00778 0.20260 28 A12 -0.03790 -0.02430 -0.00352 0.22926 29 A13 0.15851 0.00204 -0.00048 0.27068 30 A14 -0.01872 0.07148 -0.00199 0.28095 31 A15 -0.06226 0.00796 -0.02088 0.29320 32 A16 -0.09007 0.04869 -0.00796 0.29422 33 A17 0.04079 0.08324 -0.00046 0.37196 34 A18 0.07741 0.01193 0.00067 0.37228 35 A19 -0.01338 -0.04192 -0.00005 0.37230 36 A20 0.05738 -0.03497 0.00012 0.37230 37 A21 -0.06089 -0.00216 0.00052 0.37231 38 A22 -0.04328 0.02055 0.00020 0.37232 39 A23 -0.01194 -0.00744 0.00074 0.37233 40 A24 0.07501 -0.01177 -0.00157 0.37243 41 A25 0.08042 -0.13115 0.00170 0.37272 42 A26 0.04832 0.06460 -0.00084 0.37340 43 A27 -0.05749 -0.04816 0.000001000.00000 44 A28 -0.01236 0.03185 0.000001000.00000 45 A29 -0.04986 0.02239 0.000001000.00000 46 A30 0.01786 0.02420 0.000001000.00000 47 D1 0.03856 -0.08657 0.000001000.00000 48 D2 0.07357 -0.10667 0.000001000.00000 49 D3 0.02352 -0.01827 0.000001000.00000 50 D4 0.05854 -0.03838 0.000001000.00000 51 D5 -0.04932 0.16159 0.000001000.00000 52 D6 -0.01430 0.14148 0.000001000.00000 53 D7 0.04907 0.05808 0.000001000.00000 54 D8 0.02250 0.03767 0.000001000.00000 55 D9 0.00254 0.00375 0.000001000.00000 56 D10 0.11011 0.01981 0.000001000.00000 57 D11 0.08354 -0.00060 0.000001000.00000 58 D12 0.06358 -0.03452 0.000001000.00000 59 D13 0.09536 0.04316 0.000001000.00000 60 D14 0.06879 0.02275 0.000001000.00000 61 D15 0.04883 -0.01117 0.000001000.00000 62 D16 0.11706 -0.09554 0.000001000.00000 63 D17 -0.03239 -0.13597 0.000001000.00000 64 D18 0.00887 0.03686 0.000001000.00000 65 D19 0.09964 -0.07482 0.000001000.00000 66 D20 -0.04981 -0.11525 0.000001000.00000 67 D21 -0.00855 0.05758 0.000001000.00000 68 D22 -0.07426 0.08187 0.000001000.00000 69 D23 -0.09200 0.07278 0.000001000.00000 70 D24 -0.13403 0.09414 0.000001000.00000 71 D25 0.04191 0.03802 0.000001000.00000 72 D26 0.02418 0.02893 0.000001000.00000 73 D27 -0.01786 0.05030 0.000001000.00000 74 D28 -0.00010 0.06246 0.000001000.00000 75 D29 -0.01783 0.05336 0.000001000.00000 76 D30 -0.05987 0.07473 0.000001000.00000 77 D31 0.03815 0.05757 0.000001000.00000 78 D32 -0.02712 0.05835 0.000001000.00000 79 D33 0.05100 -0.05939 0.000001000.00000 80 D34 -0.01427 -0.05861 0.000001000.00000 81 D35 0.10138 0.08777 0.000001000.00000 82 D36 0.03611 0.08856 0.000001000.00000 83 D37 -0.11663 -0.03881 0.000001000.00000 84 D38 -0.01561 -0.02780 0.000001000.00000 85 D39 -0.07571 0.09966 0.000001000.00000 86 D40 -0.07447 -0.03855 0.000001000.00000 87 D41 0.02655 -0.02754 0.000001000.00000 88 D42 -0.03355 0.09992 0.000001000.00000 RFO step: Lambda0=1.213107113D-03 Lambda=-7.67250064D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 1.000 Iteration 1 RMS(Cart)= 0.05062385 RMS(Int)= 0.00427754 Iteration 2 RMS(Cart)= 0.00578446 RMS(Int)= 0.00060401 Iteration 3 RMS(Cart)= 0.00000757 RMS(Int)= 0.00060398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65168 -0.00531 0.00000 -0.05153 -0.05131 2.60038 R2 3.82053 0.00194 0.00000 0.23791 0.23761 4.05814 R3 2.03332 -0.00055 0.00000 -0.00316 -0.00316 2.03016 R4 2.03183 0.00068 0.00000 -0.00323 -0.00323 2.02859 R5 2.62789 -0.01426 0.00000 -0.05813 -0.05799 2.56991 R6 2.03446 -0.00060 0.00000 -0.00368 -0.00368 2.03079 R7 3.88016 0.01323 0.00000 0.03254 0.03286 3.91302 R8 2.02999 -0.00010 0.00000 -0.00128 -0.00128 2.02871 R9 2.03549 -0.00138 0.00000 -0.00719 -0.00719 2.02830 R10 2.63278 -0.01285 0.00000 -0.05252 -0.05254 2.58024 R11 2.03138 -0.00043 0.00000 -0.00338 -0.00338 2.02800 R12 2.03344 -0.00064 0.00000 -0.00378 -0.00378 2.02967 R13 2.66366 -0.01307 0.00000 -0.08186 -0.08223 2.58142 R14 2.03832 -0.00111 0.00000 -0.00317 -0.00317 2.03515 R15 2.03625 -0.00092 0.00000 -0.00287 -0.00287 2.03337 R16 2.03168 0.00007 0.00000 -0.00216 -0.00216 2.02953 A1 1.83623 0.00102 0.00000 -0.02203 -0.02169 1.81453 A2 2.07639 0.00007 0.00000 0.00022 -0.00132 2.07508 A3 2.03872 -0.00006 0.00000 0.03784 0.03600 2.07472 A4 1.82765 -0.00198 0.00000 -0.02259 -0.02252 1.80513 A5 1.62840 0.00005 0.00000 -0.05619 -0.05584 1.57257 A6 1.97322 0.00058 0.00000 0.02776 0.02572 1.99894 A7 2.06813 -0.00157 0.00000 0.02452 0.02276 2.09088 A8 2.04043 0.00241 0.00000 0.02108 0.01964 2.06007 A9 2.06920 -0.00098 0.00000 0.00029 -0.00181 2.06739 A10 1.80823 -0.00005 0.00000 0.01797 0.01825 1.82648 A11 2.11814 -0.00051 0.00000 -0.03465 -0.03447 2.08366 A12 2.03715 0.00008 0.00000 0.00741 0.00710 2.04425 A13 1.73740 0.00184 0.00000 -0.00796 -0.00829 1.72912 A14 1.64718 -0.00201 0.00000 0.00260 0.00268 1.64985 A15 1.99303 0.00050 0.00000 0.02205 0.02208 2.01511 A16 1.81921 0.00085 0.00000 0.02365 0.02385 1.84305 A17 1.59237 -0.00063 0.00000 -0.00074 -0.00066 1.59171 A18 1.79773 -0.00005 0.00000 -0.00506 -0.00503 1.79270 A19 2.09987 -0.00061 0.00000 -0.01433 -0.01425 2.08563 A20 2.05223 -0.00005 0.00000 -0.00640 -0.00666 2.04557 A21 1.98902 0.00054 0.00000 0.01044 0.01038 1.99940 A22 2.12784 -0.00197 0.00000 -0.00574 -0.00639 2.12145 A23 2.03281 0.00018 0.00000 0.01457 0.01391 2.04672 A24 2.01800 0.00175 0.00000 0.01908 0.01850 2.03650 A25 1.81630 0.00323 0.00000 -0.01871 -0.01946 1.79684 A26 1.68594 -0.00315 0.00000 -0.02553 -0.02507 1.66087 A27 1.79403 -0.00130 0.00000 -0.03737 -0.03718 1.75685 A28 2.04563 0.00074 0.00000 0.02581 0.02504 2.07067 A29 2.06058 -0.00065 0.00000 0.00190 0.00066 2.06124 A30 1.98341 0.00058 0.00000 0.02531 0.02394 2.00735 D1 1.06221 -0.00041 0.00000 -0.01459 -0.01489 1.04732 D2 -1.59604 0.00014 0.00000 -0.11243 -0.11357 -1.70961 D3 3.10133 -0.00214 0.00000 -0.06016 -0.06019 3.04115 D4 0.44308 -0.00159 0.00000 -0.15800 -0.15887 0.28421 D5 -0.71426 -0.00102 0.00000 0.05007 0.05113 -0.66314 D6 2.91067 -0.00047 0.00000 -0.04776 -0.04756 2.86312 D7 0.11448 0.00018 0.00000 -0.00291 -0.00320 0.11128 D8 -1.98388 -0.00039 0.00000 -0.01612 -0.01617 -2.00005 D9 2.27268 0.00029 0.00000 -0.02590 -0.02599 2.24669 D10 -2.08778 0.00061 0.00000 0.02032 0.02024 -2.06754 D11 2.09704 0.00004 0.00000 0.00712 0.00727 2.10431 D12 0.07041 0.00072 0.00000 -0.00266 -0.00254 0.06787 D13 2.19033 0.00035 0.00000 0.01313 0.01305 2.20338 D14 0.09197 -0.00022 0.00000 -0.00008 0.00008 0.09204 D15 -1.93466 0.00046 0.00000 -0.00986 -0.00974 -1.94440 D16 -1.21615 0.00349 0.00000 0.03005 0.02967 -1.18648 D17 3.14155 0.00143 0.00000 0.04362 0.04358 -3.09806 D18 0.56593 0.00112 0.00000 0.04593 0.04599 0.61192 D19 1.43408 0.00386 0.00000 0.13545 0.13478 1.56886 D20 -0.49140 0.00181 0.00000 0.14901 0.14869 -0.34271 D21 -3.06702 0.00150 0.00000 0.15132 0.15110 -2.91593 D22 0.20469 -0.00085 0.00000 -0.04498 -0.04524 0.15945 D23 2.32975 -0.00153 0.00000 -0.05591 -0.05596 2.27379 D24 -1.94710 -0.00114 0.00000 -0.04596 -0.04605 -1.99315 D25 2.39871 -0.00065 0.00000 -0.07949 -0.07971 2.31900 D26 -1.75942 -0.00133 0.00000 -0.09041 -0.09043 -1.84985 D27 0.24692 -0.00094 0.00000 -0.08047 -0.08052 0.16639 D28 -1.86959 -0.00028 0.00000 -0.05757 -0.05782 -1.92741 D29 0.25546 -0.00096 0.00000 -0.06850 -0.06854 0.18692 D30 2.26180 -0.00058 0.00000 -0.05855 -0.05864 2.20317 D31 0.97889 -0.00036 0.00000 0.04782 0.04772 1.02661 D32 -1.66625 -0.00082 0.00000 -0.01955 -0.01955 -1.68580 D33 -0.76688 0.00009 0.00000 0.03878 0.03877 -0.72812 D34 2.87116 -0.00037 0.00000 -0.02859 -0.02850 2.84266 D35 2.95510 0.00013 0.00000 0.05439 0.05427 3.00937 D36 0.30996 -0.00033 0.00000 -0.01298 -0.01300 0.29696 D37 -1.13939 0.00131 0.00000 0.00478 0.00511 -1.13428 D38 0.69646 -0.00021 0.00000 -0.02661 -0.02709 0.66937 D39 -3.11322 0.00103 0.00000 0.06296 0.06338 -3.04984 D40 1.50965 0.00136 0.00000 0.07051 0.07085 1.58050 D41 -2.93768 -0.00016 0.00000 0.03912 0.03865 -2.89903 D42 -0.46418 0.00108 0.00000 0.12869 0.12912 -0.33506 Item Value Threshold Converged? Maximum Force 0.014263 0.000450 NO RMS Force 0.003142 0.000300 NO Maximum Displacement 0.255463 0.001800 NO RMS Displacement 0.053486 0.001200 NO Predicted change in Energy=-4.193314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.176057 1.535203 0.449348 2 6 0 0.970013 1.030579 0.019979 3 6 0 0.537551 1.294989 -1.241959 4 6 0 0.134714 3.326107 -1.242690 5 6 0 0.620463 3.797194 -0.056749 6 6 0 1.937433 3.662664 0.280197 7 1 0 2.460654 1.396956 1.476012 8 1 0 0.243777 0.756604 0.763205 9 1 0 -0.078380 3.902017 0.755939 10 1 0 2.681212 3.782704 -0.488042 11 1 0 2.243138 3.975480 1.261075 12 1 0 2.998093 1.570671 -0.240121 13 1 0 -0.422459 0.931923 -1.556710 14 1 0 1.282812 1.356105 -2.011953 15 1 0 0.707660 3.462299 -2.139840 16 1 0 -0.929597 3.355957 -1.383901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376061 0.000000 3 C 2.367050 1.359935 0.000000 4 C 3.199596 2.749820 2.070680 0.000000 5 C 2.791524 2.789665 2.769950 1.365405 0.000000 6 C 2.147474 2.816290 3.143647 2.383748 1.366031 7 H 1.074312 2.115720 3.331079 4.064844 3.390693 8 H 2.106758 1.074647 2.096866 3.261573 3.171656 9 H 3.283032 3.144189 3.341791 2.090838 1.076956 10 H 2.486995 3.280317 3.369332 2.694926 2.105447 11 H 2.572616 3.440001 4.044655 3.337061 2.097980 12 H 1.073484 2.114819 2.670945 3.505088 3.262538 13 H 3.337739 2.105863 1.073548 2.478138 3.398139 14 H 2.624493 2.081480 1.073331 2.406409 3.196942 15 H 3.545953 3.262960 2.352096 1.073170 2.111640 16 H 4.039930 3.314632 2.533823 1.074053 2.087752 6 7 8 9 10 6 C 0.000000 7 H 2.614798 0.000000 8 H 3.398081 2.415095 0.000000 9 H 2.084976 3.638754 3.161877 0.000000 10 H 1.076015 3.098056 4.082155 3.029369 0.000000 11 H 1.073979 2.596594 3.821843 2.376975 1.813417 12 H 2.402534 1.806691 3.042306 3.986478 2.248327 13 H 4.049725 4.210225 2.420045 3.779974 4.347618 14 H 3.317032 3.681695 3.023326 3.999468 3.188450 15 H 2.721960 4.518076 3.995453 3.032614 2.593454 16 H 3.329137 4.848772 3.569806 2.366784 3.744679 11 12 13 14 15 11 H 0.000000 12 H 2.933710 0.000000 13 H 4.930371 3.720428 0.000000 14 H 4.300705 2.475402 1.815248 0.000000 15 H 3.766599 3.526084 2.831963 2.187055 0.000000 16 H 4.176836 4.463433 2.482538 3.047723 1.806479 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 1.113922 1.166313 -0.117310 2 6 0 1.392658 -0.072556 0.412836 3 6 0 0.993331 -1.194252 -0.244249 4 6 0 -1.073172 -1.169073 -0.115219 5 6 0 -1.394077 0.054490 0.398828 6 6 0 -1.030142 1.211544 -0.229517 7 1 0 1.352185 2.042313 0.457148 8 1 0 1.585708 -0.138618 1.467935 9 1 0 -1.566047 0.114062 1.460294 10 1 0 -1.070044 1.249423 -1.304124 11 1 0 -1.235407 2.142215 0.265608 12 1 0 1.174305 1.300614 -1.180647 13 1 0 1.178632 -2.156155 0.194967 14 1 0 1.011632 -1.165669 -1.317043 15 1 0 -1.163652 -1.338919 -1.170993 16 1 0 -1.282422 -2.028071 0.494639 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6599624 3.7990611 2.4301452 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 230.8050254051 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= 7.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993816 -0.001741 -0.003488 -0.110973 Ang= -12.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724589. 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) = -231.599762795 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0007 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 0.005511502 -0.005764405 0.004192270 2 6 0.008720971 0.000307436 0.022721702 3 6 -0.014597347 0.001744060 -0.022258957 4 6 -0.011876034 -0.004590620 -0.021405634 5 6 -0.000485765 -0.000221221 0.018807753 6 6 0.009059459 0.011029293 0.007022622 7 1 0.001131635 0.002266811 0.000302490 8 1 -0.000816919 0.000049663 0.000896792 9 1 -0.000571447 0.000247353 -0.000163585 10 1 0.001121017 -0.005535878 0.001234912 11 1 0.003429044 -0.000906858 -0.000009037 12 1 0.000335266 0.001493192 -0.000579147 13 1 0.000525315 -0.001408932 -0.002664410 14 1 -0.001512599 0.001363091 -0.003209742 15 1 0.000635503 0.000745108 -0.000944543 16 1 -0.000609601 -0.000818093 -0.003943487 ------------------------------------------------------------------- Cartesian Forces: Max 0.022721702 RMS 0.007516504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031105783 RMS 0.005118512 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06910 -0.00731 0.00385 0.00849 0.01461 Eigenvalues --- 0.02684 0.03146 0.03581 0.04290 0.04861 Eigenvalues --- 0.05629 0.05772 0.06054 0.06475 0.06968 Eigenvalues --- 0.07360 0.08011 0.08285 0.08797 0.09100 Eigenvalues --- 0.09874 0.11495 0.14229 0.14683 0.15901 Eigenvalues --- 0.18836 0.20165 0.22951 0.27165 0.28134 Eigenvalues --- 0.29407 0.35320 0.37203 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.37235 0.37268 Eigenvalues --- 0.37299 0.374011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 A5 R5 1 0.65882 -0.42812 0.18656 -0.18554 0.16065 R10 D42 D2 A25 D6 1 0.14776 0.14568 -0.13848 -0.13602 0.12187 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04083 -0.10225 0.00829 -0.06910 2 R2 -0.69441 0.65882 0.00770 -0.00731 3 R3 0.00031 0.00098 -0.00035 0.00385 4 R4 -0.00017 -0.01285 -0.00251 0.00849 5 R5 -0.02589 0.16065 -0.00073 0.01461 6 R6 -0.00119 0.00064 -0.00110 0.02684 7 R7 0.46713 -0.42812 -0.00007 0.03146 8 R8 -0.00299 0.00288 0.00018 0.03581 9 R9 -0.00257 0.00068 -0.00051 0.04290 10 R10 -0.01903 0.14776 0.00058 0.04861 11 R11 -0.00258 0.00153 0.00178 0.05629 12 R12 -0.00295 0.00109 -0.00235 0.05772 13 R13 -0.01594 -0.09217 -0.00219 0.06054 14 R14 -0.00103 -0.00196 -0.00013 0.06475 15 R15 0.00000 0.00160 -0.00382 0.06968 16 R16 0.00029 -0.00401 -0.00087 0.07360 17 A1 0.14089 -0.10285 -0.00278 0.08011 18 A2 -0.08994 0.03321 -0.00002 0.08285 19 A3 0.02336 0.06388 -0.00149 0.08797 20 A4 -0.05411 0.07445 0.00081 0.09100 21 A5 -0.00416 -0.18554 -0.00085 0.09874 22 A6 0.02461 0.01710 0.00008 0.11495 23 A7 -0.00281 0.02229 0.00081 0.14229 24 A8 0.02389 0.00171 -0.00060 0.14683 25 A9 -0.02955 -0.00108 -0.00050 0.15901 26 A10 -0.13062 0.09650 0.00078 0.18836 27 A11 0.08596 -0.07581 0.00002 0.20165 28 A12 -0.03417 -0.01662 0.00391 0.22951 29 A13 0.15894 0.00054 0.00146 0.27165 30 A14 -0.01525 0.06030 -0.00258 0.28134 31 A15 -0.06237 0.00777 -0.00260 0.29407 32 A16 -0.09606 0.04655 0.04387 0.35320 33 A17 0.04380 0.07998 0.00192 0.37203 34 A18 0.07916 0.00458 -0.00005 0.37229 35 A19 -0.01321 -0.04434 0.00006 0.37230 36 A20 0.05723 -0.02664 0.00013 0.37230 37 A21 -0.06150 -0.00368 -0.00061 0.37231 38 A22 -0.04240 0.03182 -0.00003 0.37232 39 A23 -0.00946 -0.00713 -0.00086 0.37235 40 A24 0.07052 -0.01083 0.00194 0.37268 41 A25 0.08158 -0.13602 0.00551 0.37299 42 A26 0.04545 0.03554 0.01149 0.37401 43 A27 -0.06056 -0.05838 0.000001000.00000 44 A28 -0.00760 0.03917 0.000001000.00000 45 A29 -0.04989 0.02562 0.000001000.00000 46 A30 0.02100 0.02674 0.000001000.00000 47 D1 0.03642 -0.07379 0.000001000.00000 48 D2 0.06687 -0.13848 0.000001000.00000 49 D3 0.02265 -0.03678 0.000001000.00000 50 D4 0.05310 -0.10147 0.000001000.00000 51 D5 -0.04969 0.18656 0.000001000.00000 52 D6 -0.01924 0.12187 0.000001000.00000 53 D7 0.04557 0.04163 0.000001000.00000 54 D8 0.01908 0.02197 0.000001000.00000 55 D9 -0.00247 -0.00341 0.000001000.00000 56 D10 0.10724 0.01690 0.000001000.00000 57 D11 0.08074 -0.00277 0.000001000.00000 58 D12 0.05920 -0.02815 0.000001000.00000 59 D13 0.08909 0.03981 0.000001000.00000 60 D14 0.06260 0.02014 0.000001000.00000 61 D15 0.04106 -0.00523 0.000001000.00000 62 D16 0.12026 -0.07496 0.000001000.00000 63 D17 -0.02813 -0.10606 0.000001000.00000 64 D18 0.01232 0.04686 0.000001000.00000 65 D19 0.10136 -0.00936 0.000001000.00000 66 D20 -0.04703 -0.04046 0.000001000.00000 67 D21 -0.00658 0.11245 0.000001000.00000 68 D22 -0.07702 0.04344 0.000001000.00000 69 D23 -0.09467 0.03271 0.000001000.00000 70 D24 -0.13648 0.05029 0.000001000.00000 71 D25 0.03628 -0.00411 0.000001000.00000 72 D26 0.01863 -0.01484 0.000001000.00000 73 D27 -0.02318 0.00275 0.000001000.00000 74 D28 -0.00422 0.01713 0.000001000.00000 75 D29 -0.02188 0.00640 0.000001000.00000 76 D30 -0.06368 0.02399 0.000001000.00000 77 D31 0.04025 0.08358 0.000001000.00000 78 D32 -0.02565 0.05071 0.000001000.00000 79 D33 0.05251 -0.02539 0.000001000.00000 80 D34 -0.01338 -0.05826 0.000001000.00000 81 D35 0.10331 0.10696 0.000001000.00000 82 D36 0.03741 0.07409 0.000001000.00000 83 D37 -0.11717 -0.03593 0.000001000.00000 84 D38 -0.01532 -0.06284 0.000001000.00000 85 D39 -0.07488 0.11222 0.000001000.00000 86 D40 -0.07002 -0.00246 0.000001000.00000 87 D41 0.03183 -0.02937 0.000001000.00000 88 D42 -0.02773 0.14568 0.000001000.00000 RFO step: Lambda0=9.795584930D-04 Lambda=-1.46724981D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.789 Iteration 1 RMS(Cart)= 0.08713121 RMS(Int)= 0.00377873 Iteration 2 RMS(Cart)= 0.00446399 RMS(Int)= 0.00114004 Iteration 3 RMS(Cart)= 0.00001123 RMS(Int)= 0.00114000 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60038 0.00712 0.00000 0.05372 0.05344 2.65382 R2 4.05814 0.00051 0.00000 0.00850 0.00821 4.06635 R3 2.03016 0.00030 0.00000 -0.00139 -0.00139 2.02876 R4 2.02859 0.00068 0.00000 0.00335 0.00335 2.03194 R5 2.56991 0.03111 0.00000 0.08346 0.08377 2.65368 R6 2.03079 0.00116 0.00000 0.00133 0.00133 2.03212 R7 3.91302 -0.00072 0.00000 0.18682 0.18710 4.10012 R8 2.02871 0.00079 0.00000 0.00101 0.00101 2.02972 R9 2.02830 0.00133 0.00000 -0.00011 -0.00011 2.02819 R10 2.58024 0.02863 0.00000 0.06986 0.06968 2.64992 R11 2.02800 0.00122 0.00000 0.00146 0.00146 2.02946 R12 2.02967 0.00110 0.00000 0.00158 0.00158 2.03124 R13 2.58142 0.01448 0.00000 0.07670 0.07686 2.65828 R14 2.03515 0.00027 0.00000 -0.00031 -0.00031 2.03484 R15 2.03337 -0.00072 0.00000 -0.00553 -0.00553 2.02784 R16 2.02953 0.00070 0.00000 0.00254 0.00254 2.03206 A1 1.81453 0.00010 0.00000 -0.00041 -0.00222 1.81231 A2 2.07508 0.00114 0.00000 0.00492 0.00358 2.07866 A3 2.07472 0.00036 0.00000 0.01034 0.01054 2.08526 A4 1.80513 -0.00178 0.00000 -0.06897 -0.06771 1.73742 A5 1.57257 -0.00066 0.00000 0.02147 0.02129 1.59385 A6 1.99894 -0.00030 0.00000 0.01193 0.01187 2.01081 A7 2.09088 0.00606 0.00000 0.06557 0.06482 2.15570 A8 2.06007 -0.00263 0.00000 -0.01272 -0.01534 2.04473 A9 2.06739 -0.00286 0.00000 -0.01437 -0.01733 2.05006 A10 1.82648 -0.00278 0.00000 -0.03844 -0.04020 1.78628 A11 2.08366 0.00227 0.00000 0.01643 0.01484 2.09850 A12 2.04425 0.00049 0.00000 0.03315 0.03242 2.07667 A13 1.72912 0.00151 0.00000 -0.00770 -0.00659 1.72253 A14 1.64985 -0.00031 0.00000 -0.03764 -0.03617 1.61368 A15 2.01511 -0.00199 0.00000 -0.00402 -0.00540 2.00971 A16 1.84305 -0.00303 0.00000 -0.02575 -0.02830 1.81476 A17 1.59171 0.00089 0.00000 -0.02271 -0.02096 1.57075 A18 1.79270 0.00067 0.00000 -0.02155 -0.02087 1.77182 A19 2.08563 0.00048 0.00000 0.00436 0.00272 2.08835 A20 2.04557 0.00175 0.00000 0.03639 0.03698 2.08254 A21 1.99940 -0.00142 0.00000 -0.00228 -0.00345 1.99595 A22 2.12145 0.00557 0.00000 0.01499 0.01067 2.13211 A23 2.04672 -0.00221 0.00000 0.00763 0.00764 2.05437 A24 2.03650 -0.00257 0.00000 0.00855 0.00942 2.04592 A25 1.79684 -0.00208 0.00000 0.00464 0.00397 1.80080 A26 1.66087 -0.00222 0.00000 -0.10164 -0.10254 1.55832 A27 1.75685 -0.00095 0.00000 -0.00468 -0.00356 1.75330 A28 2.07067 0.00105 0.00000 0.01085 0.00834 2.07901 A29 2.06124 0.00290 0.00000 0.03245 0.03204 2.09328 A30 2.00735 -0.00111 0.00000 0.01147 0.00896 2.01632 D1 1.04732 0.00095 0.00000 0.06555 0.06419 1.11151 D2 -1.70961 -0.00003 0.00000 -0.04015 -0.04109 -1.75070 D3 3.04115 -0.00062 0.00000 -0.01877 -0.01980 3.02134 D4 0.28421 -0.00160 0.00000 -0.12447 -0.12509 0.15913 D5 -0.66314 0.00156 0.00000 0.03689 0.03657 -0.62656 D6 2.86312 0.00057 0.00000 -0.06882 -0.06871 2.79440 D7 0.11128 -0.00092 0.00000 -0.08263 -0.08281 0.02847 D8 -2.00005 -0.00081 0.00000 -0.06243 -0.06228 -2.06234 D9 2.24669 0.00110 0.00000 -0.04737 -0.04772 2.19897 D10 -2.06754 -0.00141 0.00000 -0.05564 -0.05631 -2.12386 D11 2.10431 -0.00130 0.00000 -0.03544 -0.03579 2.06852 D12 0.06787 0.00061 0.00000 -0.02039 -0.02122 0.04664 D13 2.20338 -0.00072 0.00000 -0.06575 -0.06591 2.13747 D14 0.09204 -0.00061 0.00000 -0.04555 -0.04539 0.04666 D15 -1.94440 0.00130 0.00000 -0.03050 -0.03082 -1.97522 D16 -1.18648 -0.00035 0.00000 0.06910 0.06937 -1.11711 D17 -3.09806 -0.00139 0.00000 0.09737 0.09846 -2.99959 D18 0.61192 -0.00216 0.00000 0.01466 0.01404 0.62596 D19 1.56886 0.00069 0.00000 0.17570 0.17546 1.74432 D20 -0.34271 -0.00034 0.00000 0.20397 0.20455 -0.13817 D21 -2.91593 -0.00112 0.00000 0.12126 0.12013 -2.79580 D22 0.15945 -0.00170 0.00000 -0.15907 -0.15737 0.00208 D23 2.27379 -0.00148 0.00000 -0.16714 -0.16592 2.10787 D24 -1.99315 -0.00263 0.00000 -0.17822 -0.17690 -2.17005 D25 2.31900 0.00040 0.00000 -0.15839 -0.15784 2.16116 D26 -1.84985 0.00062 0.00000 -0.16645 -0.16639 -2.01624 D27 0.16639 -0.00053 0.00000 -0.17754 -0.17737 -0.01097 D28 -1.92741 -0.00145 0.00000 -0.17204 -0.17172 -2.09913 D29 0.18692 -0.00124 0.00000 -0.18011 -0.18026 0.00666 D30 2.20317 -0.00238 0.00000 -0.19119 -0.19124 2.01192 D31 1.02661 0.00000 0.00000 0.09302 0.09431 1.12091 D32 -1.68580 -0.00135 0.00000 0.01028 0.01166 -1.67415 D33 -0.72812 0.00064 0.00000 0.13503 0.13609 -0.59202 D34 2.84266 -0.00071 0.00000 0.05229 0.05345 2.89611 D35 3.00937 -0.00032 0.00000 0.06792 0.06760 3.07698 D36 0.29696 -0.00167 0.00000 -0.01483 -0.01504 0.28192 D37 -1.13428 -0.00142 0.00000 -0.00009 0.00194 -1.13234 D38 0.66937 -0.00497 0.00000 -0.11490 -0.11489 0.55448 D39 -3.04984 -0.00017 0.00000 -0.01158 -0.01079 -3.06063 D40 1.58050 0.00000 0.00000 0.08197 0.08380 1.66430 D41 -2.89903 -0.00356 0.00000 -0.03284 -0.03304 -2.93207 D42 -0.33506 0.00124 0.00000 0.07048 0.07106 -0.26399 Item Value Threshold Converged? Maximum Force 0.031106 0.000450 NO RMS Force 0.005119 0.000300 NO Maximum Displacement 0.299900 0.001800 NO RMS Displacement 0.087423 0.001200 NO Predicted change in Energy=-1.042130D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.237634 1.557001 0.433241 2 6 0 1.003664 1.027853 0.021547 3 6 0 0.462595 1.228044 -1.258737 4 6 0 0.145384 3.374061 -1.297969 5 6 0 0.591639 3.805462 -0.040540 6 6 0 1.935241 3.686159 0.358600 7 1 0 2.532865 1.454991 1.460369 8 1 0 0.340360 0.673958 0.790421 9 1 0 -0.143758 3.929713 0.736138 10 1 0 2.708290 3.756449 -0.382329 11 1 0 2.224581 3.959506 1.357538 12 1 0 3.047000 1.622188 -0.271640 13 1 0 -0.540225 0.911669 -1.477626 14 1 0 1.124112 1.263869 -2.103144 15 1 0 0.795614 3.454569 -2.148896 16 1 0 -0.901853 3.431962 -1.533186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404340 0.000000 3 C 2.474220 1.404265 0.000000 4 C 3.267462 2.825325 2.169689 0.000000 5 C 2.826543 2.808689 2.853724 1.402277 0.000000 6 C 2.151820 2.836905 3.290409 2.458702 1.406703 7 H 1.073574 2.142688 3.425064 4.122054 3.397911 8 H 2.122968 1.075352 2.126265 3.419057 3.249609 9 H 3.375284 3.201251 3.412654 2.128367 1.076790 10 H 2.392539 3.242545 3.493432 2.748291 2.144629 11 H 2.574204 3.445301 4.172574 3.423087 2.155192 12 H 1.075258 2.148119 2.794434 3.541438 3.293765 13 H 3.432836 2.155137 1.074082 2.562363 3.423502 14 H 2.785517 2.141150 1.073271 2.461529 3.316256 15 H 3.513918 3.262370 2.420888 1.073944 2.147068 16 H 4.151950 3.439176 2.606587 1.074888 2.144297 6 7 8 9 10 6 C 0.000000 7 H 2.559133 0.000000 8 H 3.435618 2.421966 0.000000 9 H 2.126991 3.716594 3.291999 0.000000 10 H 1.073089 2.953475 4.060072 3.068414 0.000000 11 H 1.075321 2.525511 3.829718 2.448685 1.817235 12 H 2.427588 1.814427 3.058270 4.064631 2.163803 13 H 4.146981 4.286129 2.444581 3.763845 4.454806 14 H 3.547619 3.836631 3.055320 4.095820 3.418154 15 H 2.764040 4.476958 4.071688 3.071092 2.621111 16 H 3.419440 4.966596 3.814294 2.443828 3.803011 11 12 13 14 15 11 H 0.000000 12 H 2.965409 0.000000 13 H 4.997161 3.850640 0.000000 14 H 4.522589 2.679608 1.812549 0.000000 15 H 3.819946 3.456942 2.949814 2.215664 0.000000 16 H 4.290592 4.523298 2.546711 3.021591 1.805825 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 1.006221 1.286548 -0.167694 2 6 0 1.399125 0.066674 0.406505 3 6 0 1.150897 -1.183390 -0.183141 4 6 0 -1.016635 -1.279449 -0.171867 5 6 0 -1.406399 -0.066408 0.413789 6 6 0 -1.142628 1.175947 -0.191018 7 1 0 1.131785 2.192584 0.394350 8 1 0 1.671217 0.078985 1.446791 9 1 0 -1.617540 -0.065283 1.469674 10 1 0 -1.120963 1.241276 -1.261897 11 1 0 -1.390527 2.086849 0.323878 12 1 0 1.036674 1.402490 -1.236249 13 1 0 1.356299 -2.087516 0.359096 14 1 0 1.195339 -1.272371 -1.251794 15 1 0 -1.017794 -1.377723 -1.241305 16 1 0 -1.187979 -2.198823 0.358018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3853972 3.6942541 2.3103860 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 226.1312360640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999158 0.002606 0.002614 -0.040855 Ang= 4.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724463. 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) = -231.598967644 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0029 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 -0.019506888 -0.002883333 -0.008995243 2 6 0.008938908 -0.000857558 -0.013051391 3 6 0.010713901 0.003468995 0.022955534 4 6 0.008136525 0.004595293 0.017618207 5 6 0.014699105 -0.003646923 -0.011785950 6 6 -0.021893325 -0.007019178 -0.008219998 7 1 0.000862311 -0.003582680 -0.000692661 8 1 -0.002815953 0.006580829 0.001247165 9 1 0.000329433 -0.001278735 -0.000865844 10 1 -0.000613285 0.003509673 -0.000103681 11 1 -0.001002645 0.001157250 -0.001839478 12 1 -0.001522081 0.000754093 0.000327455 13 1 0.001943665 -0.004378317 0.001281554 14 1 0.000080299 0.003101065 -0.000374887 15 1 0.001172616 0.001041399 0.001410037 16 1 0.000477414 -0.000561874 0.001089180 ------------------------------------------------------------------- Cartesian Forces: Max 0.022955534 RMS 0.007729749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025645312 RMS 0.005438611 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07136 -0.00439 0.00458 0.00992 0.01634 Eigenvalues --- 0.02718 0.03078 0.03539 0.04123 0.04671 Eigenvalues --- 0.05396 0.05703 0.06069 0.06361 0.07056 Eigenvalues --- 0.07313 0.08037 0.08280 0.08990 0.09140 Eigenvalues --- 0.09726 0.11221 0.14715 0.15295 0.15615 Eigenvalues --- 0.19032 0.20024 0.22857 0.27222 0.28152 Eigenvalues --- 0.29641 0.37150 0.37223 0.37230 0.37230 Eigenvalues --- 0.37231 0.37231 0.37234 0.37238 0.37271 Eigenvalues --- 0.37331 0.412211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 A5 D5 R5 1 0.64200 -0.44289 -0.18059 0.17762 0.16550 R10 D42 A25 D6 D2 1 0.15497 0.13672 -0.13026 0.12878 -0.12828 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01170 -0.09286 -0.00399 -0.07136 2 R2 -0.67558 0.64200 -0.00317 -0.00439 3 R3 0.00077 0.00124 0.00128 0.00458 4 R4 0.00042 -0.01210 0.00085 0.00992 5 R5 -0.01136 0.16550 0.00319 0.01634 6 R6 -0.00072 0.00049 -0.00340 0.02718 7 R7 0.53411 -0.44289 0.00122 0.03078 8 R8 -0.00247 0.00325 0.00226 0.03539 9 R9 -0.00207 0.00074 -0.00154 0.04123 10 R10 -0.01626 0.15497 -0.00187 0.04671 11 R11 -0.00204 0.00173 0.00111 0.05396 12 R12 -0.00243 0.00143 -0.00074 0.05703 13 R13 0.01305 -0.08167 0.00037 0.06069 14 R14 -0.00066 -0.00134 -0.00438 0.06361 15 R15 0.00032 0.00218 0.00078 0.07056 16 R16 0.00085 -0.00331 0.00168 0.07313 17 A1 0.13163 -0.09809 -0.00016 0.08037 18 A2 -0.01155 0.03112 -0.00094 0.08280 19 A3 -0.05130 0.05751 -0.00033 0.08990 20 A4 -0.04766 0.07720 0.00115 0.09140 21 A5 -0.00812 -0.18059 0.00106 0.09726 22 A6 0.02351 0.00896 -0.00048 0.11221 23 A7 -0.01049 0.01355 -0.00071 0.14715 24 A8 0.02203 0.00015 0.00071 0.15295 25 A9 -0.01442 -0.00190 -0.00241 0.15615 26 A10 -0.08751 0.09630 -0.00134 0.19032 27 A11 0.09963 -0.06676 0.00060 0.20024 28 A12 -0.03042 -0.01790 -0.00215 0.22857 29 A13 0.13169 -0.00013 -0.00069 0.27222 30 A14 -0.02689 0.06461 0.00104 0.28152 31 A15 -0.08107 0.01099 -0.01262 0.29641 32 A16 -0.09950 0.05210 0.00515 0.37150 33 A17 -0.01391 0.08007 -0.00207 0.37223 34 A18 0.13790 0.00738 0.00067 0.37230 35 A19 -0.03631 -0.03750 0.00014 0.37230 36 A20 0.05671 -0.03039 0.00020 0.37231 37 A21 -0.03493 -0.00169 -0.00076 0.37231 38 A22 -0.00920 0.03852 -0.00134 0.37234 39 A23 -0.02250 -0.01232 0.00200 0.37238 40 A24 0.02745 -0.01851 -0.00055 0.37271 41 A25 0.14543 -0.13026 0.00206 0.37331 42 A26 -0.01927 0.04514 -0.04791 0.41221 43 A27 -0.05154 -0.05721 0.000001000.00000 44 A28 -0.10143 0.03367 0.000001000.00000 45 A29 0.03684 0.01653 0.000001000.00000 46 A30 0.02471 0.01918 0.000001000.00000 47 D1 0.02475 -0.07945 0.000001000.00000 48 D2 0.03871 -0.12828 0.000001000.00000 49 D3 0.04984 -0.03647 0.000001000.00000 50 D4 0.06380 -0.08530 0.000001000.00000 51 D5 -0.02873 0.17762 0.000001000.00000 52 D6 -0.01478 0.12878 0.000001000.00000 53 D7 -0.02282 0.06547 0.000001000.00000 54 D8 0.06972 0.03439 0.000001000.00000 55 D9 0.05225 0.01017 0.000001000.00000 56 D10 -0.03869 0.03582 0.000001000.00000 57 D11 0.05385 0.00474 0.000001000.00000 58 D12 0.03638 -0.01948 0.000001000.00000 59 D13 -0.05595 0.05418 0.000001000.00000 60 D14 0.03659 0.02310 0.000001000.00000 61 D15 0.01912 -0.00112 0.000001000.00000 62 D16 0.10426 -0.08057 0.000001000.00000 63 D17 -0.03966 -0.11828 0.000001000.00000 64 D18 0.01012 0.04823 0.000001000.00000 65 D19 0.09566 -0.03128 0.000001000.00000 66 D20 -0.04825 -0.06899 0.000001000.00000 67 D21 0.00153 0.09751 0.000001000.00000 68 D22 -0.02111 0.06463 0.000001000.00000 69 D23 -0.07761 0.05645 0.000001000.00000 70 D24 -0.10350 0.07340 0.000001000.00000 71 D25 0.10526 0.02455 0.000001000.00000 72 D26 0.04876 0.01636 0.000001000.00000 73 D27 0.02287 0.03332 0.000001000.00000 74 D28 0.03358 0.04806 0.000001000.00000 75 D29 -0.02292 0.03988 0.000001000.00000 76 D30 -0.04880 0.05683 0.000001000.00000 77 D31 -0.09417 0.06450 0.000001000.00000 78 D32 -0.08543 0.04325 0.000001000.00000 79 D33 -0.00465 -0.05075 0.000001000.00000 80 D34 0.00409 -0.07200 0.000001000.00000 81 D35 0.03596 0.09547 0.000001000.00000 82 D36 0.04470 0.07422 0.000001000.00000 83 D37 -0.00428 -0.04048 0.000001000.00000 84 D38 0.02794 -0.05355 0.000001000.00000 85 D39 -0.05941 0.11447 0.000001000.00000 86 D40 -0.02230 -0.01824 0.000001000.00000 87 D41 0.00992 -0.03130 0.000001000.00000 88 D42 -0.07743 0.13672 0.000001000.00000 RFO step: Lambda0=2.227857127D-04 Lambda=-9.57317367D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10043293 RMS(Int)= 0.00416703 Iteration 2 RMS(Cart)= 0.00503983 RMS(Int)= 0.00127588 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00127587 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65382 -0.02288 0.00000 -0.10683 -0.10640 2.54742 R2 4.06635 -0.00085 0.00000 0.13929 0.13882 4.20517 R3 2.02876 -0.00009 0.00000 -0.00024 -0.00024 2.02852 R4 2.03194 -0.00131 0.00000 -0.00586 -0.00586 2.02608 R5 2.65368 -0.02565 0.00000 -0.05773 -0.05800 2.59568 R6 2.03212 0.00046 0.00000 0.00262 0.00262 2.03474 R7 4.10012 -0.00145 0.00000 -0.03540 -0.03504 4.06508 R8 2.02972 -0.00079 0.00000 -0.00214 -0.00214 2.02758 R9 2.02819 0.00045 0.00000 0.00245 0.00245 2.03064 R10 2.64992 -0.02407 0.00000 -0.05912 -0.05857 2.59135 R11 2.02946 -0.00033 0.00000 -0.00024 -0.00024 2.02922 R12 2.03124 -0.00073 0.00000 -0.00165 -0.00165 2.02959 R13 2.65828 -0.02531 0.00000 -0.10414 -0.10467 2.55361 R14 2.03484 -0.00100 0.00000 -0.00428 -0.00428 2.03056 R15 2.02784 -0.00014 0.00000 -0.00154 -0.00154 2.02630 R16 2.03206 -0.00168 0.00000 -0.00563 -0.00563 2.02643 A1 1.81231 0.00092 0.00000 -0.03898 -0.04217 1.77015 A2 2.07866 -0.00115 0.00000 0.00549 0.00578 2.08444 A3 2.08526 0.00004 0.00000 0.01454 0.01341 2.09867 A4 1.73742 0.00182 0.00000 0.01438 0.01684 1.75426 A5 1.59385 -0.00076 0.00000 -0.02797 -0.02776 1.56609 A6 2.01081 0.00017 0.00000 0.00621 0.00583 2.01663 A7 2.15570 -0.00587 0.00000 -0.01788 -0.02115 2.13455 A8 2.04473 0.00314 0.00000 0.00796 0.00962 2.05435 A9 2.05006 0.00220 0.00000 0.00445 0.00552 2.05557 A10 1.78628 0.00311 0.00000 0.01780 0.01362 1.79990 A11 2.09850 -0.00242 0.00000 -0.03916 -0.03817 2.06033 A12 2.07667 0.00079 0.00000 0.02909 0.02878 2.10545 A13 1.72253 0.00145 0.00000 0.03473 0.03646 1.75899 A14 1.61368 -0.00258 0.00000 -0.03638 -0.03441 1.57927 A15 2.00971 0.00069 0.00000 0.00297 0.00299 2.01271 A16 1.81476 -0.00035 0.00000 -0.01965 -0.02279 1.79196 A17 1.57075 0.00112 0.00000 0.01378 0.01374 1.58449 A18 1.77182 -0.00047 0.00000 -0.01814 -0.01585 1.75597 A19 2.08835 -0.00112 0.00000 -0.02714 -0.02633 2.06202 A20 2.08254 0.00017 0.00000 0.02271 0.02231 2.10485 A21 1.99595 0.00084 0.00000 0.01634 0.01623 2.01218 A22 2.13211 -0.00406 0.00000 -0.02208 -0.02347 2.10864 A23 2.05437 0.00141 0.00000 0.01939 0.01872 2.07309 A24 2.04592 0.00233 0.00000 0.02630 0.02549 2.07141 A25 1.80080 0.00160 0.00000 -0.01997 -0.02506 1.77574 A26 1.55832 0.00221 0.00000 0.00066 0.00181 1.56013 A27 1.75330 -0.00025 0.00000 0.00916 0.01157 1.76487 A28 2.07901 -0.00110 0.00000 -0.01408 -0.01394 2.06507 A29 2.09328 -0.00058 0.00000 0.01607 0.01690 2.11018 A30 2.01632 0.00007 0.00000 0.00220 0.00187 2.01819 D1 1.11151 -0.00073 0.00000 0.09118 0.08866 1.20018 D2 -1.75070 0.00104 0.00000 0.11305 0.11141 -1.63929 D3 3.02134 0.00161 0.00000 0.08502 0.08348 3.10482 D4 0.15913 0.00338 0.00000 0.10689 0.10622 0.26535 D5 -0.62656 -0.00040 0.00000 0.14367 0.14347 -0.48309 D6 2.79440 0.00137 0.00000 0.16554 0.16622 2.96062 D7 0.02847 -0.00034 0.00000 -0.13067 -0.13067 -0.10220 D8 -2.06234 0.00003 0.00000 -0.11390 -0.11398 -2.17632 D9 2.19897 -0.00047 0.00000 -0.11696 -0.11719 2.08178 D10 -2.12386 -0.00016 0.00000 -0.12834 -0.12830 -2.25215 D11 2.06852 0.00021 0.00000 -0.11157 -0.11161 1.95691 D12 0.04664 -0.00028 0.00000 -0.11463 -0.11482 -0.06818 D13 2.13747 -0.00037 0.00000 -0.13067 -0.13028 2.00719 D14 0.04666 0.00000 0.00000 -0.11390 -0.11359 -0.06693 D15 -1.97522 -0.00050 0.00000 -0.11696 -0.11680 -2.09202 D16 -1.11711 0.00024 0.00000 0.02148 0.02122 -1.09589 D17 -2.99959 -0.00266 0.00000 -0.01705 -0.01604 -3.01563 D18 0.62596 -0.00070 0.00000 -0.00175 -0.00230 0.62366 D19 1.74432 -0.00140 0.00000 0.00005 -0.00093 1.74338 D20 -0.13817 -0.00430 0.00000 -0.03848 -0.03819 -0.17636 D21 -2.79580 -0.00234 0.00000 -0.02317 -0.02445 -2.82025 D22 0.00208 0.00076 0.00000 -0.14413 -0.14534 -0.14326 D23 2.10787 -0.00014 0.00000 -0.17129 -0.17214 1.93573 D24 -2.17005 0.00093 0.00000 -0.15316 -0.15409 -2.32414 D25 2.16116 -0.00028 0.00000 -0.16769 -0.16803 1.99313 D26 -2.01624 -0.00118 0.00000 -0.19486 -0.19483 -2.21106 D27 -0.01097 -0.00012 0.00000 -0.17673 -0.17678 -0.18775 D28 -2.09913 0.00011 0.00000 -0.16738 -0.16789 -2.26702 D29 0.00666 -0.00079 0.00000 -0.19454 -0.19469 -0.18803 D30 2.01192 0.00028 0.00000 -0.17641 -0.17664 1.83528 D31 1.12091 0.00028 0.00000 0.12886 0.12719 1.24810 D32 -1.67415 0.00083 0.00000 0.04547 0.04498 -1.62917 D33 -0.59202 -0.00047 0.00000 0.13339 0.13270 -0.45932 D34 2.89611 0.00008 0.00000 0.05000 0.05048 2.94659 D35 3.07698 -0.00047 0.00000 0.10358 0.10186 -3.10435 D36 0.28192 0.00008 0.00000 0.02019 0.01964 0.30156 D37 -1.13234 -0.00072 0.00000 0.01319 0.01411 -1.11823 D38 0.55448 0.00250 0.00000 -0.00201 -0.00210 0.55238 D39 -3.06063 -0.00126 0.00000 0.00834 0.00977 -3.05086 D40 1.66430 -0.00143 0.00000 0.09496 0.09500 1.75930 D41 -2.93207 0.00179 0.00000 0.07976 0.07878 -2.85328 D42 -0.26399 -0.00197 0.00000 0.09011 0.09066 -0.17334 Item Value Threshold Converged? Maximum Force 0.025645 0.000450 NO RMS Force 0.005439 0.000300 NO Maximum Displacement 0.365464 0.001800 NO RMS Displacement 0.101176 0.001200 NO Predicted change in Energy=-7.530348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.239232 1.516674 0.346967 2 6 0 1.017067 1.037873 0.039943 3 6 0 0.440891 1.231896 -1.191757 4 6 0 0.236471 3.370361 -1.304085 5 6 0 0.575500 3.771903 -0.037498 6 6 0 1.856038 3.708303 0.389385 7 1 0 2.631316 1.367262 1.335012 8 1 0 0.375546 0.744370 0.853372 9 1 0 -0.204592 3.903607 0.689630 10 1 0 2.639384 3.847568 -0.329465 11 1 0 2.110581 3.943149 1.404258 12 1 0 2.970416 1.664546 -0.423115 13 1 0 -0.578608 0.925481 -1.325739 14 1 0 1.041238 1.233316 -2.082982 15 1 0 0.989009 3.416927 -2.068676 16 1 0 -0.776347 3.454216 -1.651463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348036 0.000000 3 C 2.383862 1.373575 0.000000 4 C 3.189542 2.802899 2.151148 0.000000 5 C 2.828758 2.770541 2.793218 1.371284 0.000000 6 C 2.225281 2.820847 3.261172 2.367497 1.351314 7 H 1.073446 2.095590 3.346766 4.088095 3.448544 8 H 2.079958 1.076736 2.103451 3.401440 3.162212 9 H 3.433241 3.182291 3.330812 2.110400 1.074526 10 H 2.459828 3.265389 3.524012 2.636589 2.085806 11 H 2.649943 3.390834 4.108291 3.342977 2.112927 12 H 1.072158 2.103024 2.678897 3.340713 3.213296 13 H 3.329816 2.103307 1.072949 2.577259 3.330713 14 H 2.723992 2.132039 1.074570 2.412735 3.293226 15 H 3.318034 3.179144 2.417392 1.073816 2.103017 16 H 4.103841 3.451942 2.575210 1.074013 2.129154 6 7 8 9 10 6 C 0.000000 7 H 2.641163 0.000000 8 H 3.345451 2.389240 0.000000 9 H 2.091527 3.859007 3.216232 0.000000 10 H 1.072274 2.987050 4.019193 3.021572 0.000000 11 H 1.072340 2.628908 3.680490 2.423279 1.815094 12 H 2.465550 1.815042 3.034715 4.041321 2.209964 13 H 4.075936 4.192657 2.385736 3.615361 4.459443 14 H 3.591944 3.772130 3.050310 4.045977 3.530327 15 H 2.622728 4.299231 4.007152 3.044633 2.435989 16 H 3.340519 4.988644 3.865789 2.451443 3.683697 11 12 13 14 15 11 H 0.000000 12 H 3.044773 0.000000 13 H 4.877596 3.735842 0.000000 14 H 4.543956 2.581248 1.814410 0.000000 15 H 3.687289 3.115234 3.035899 2.184283 0.000000 16 H 4.232120 4.330126 2.557284 2.902107 1.814370 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 1.040726 1.226296 -0.235961 2 6 0 1.385808 0.092920 0.407138 3 6 0 1.141941 -1.152511 -0.118351 4 6 0 -1.004845 -1.220910 -0.236965 5 6 0 -1.379242 -0.080405 0.425978 6 6 0 -1.179994 1.137428 -0.124689 7 1 0 1.222482 2.174831 0.232582 8 1 0 1.599315 0.160123 1.460352 9 1 0 -1.602692 -0.141667 1.475227 10 1 0 -1.225596 1.226589 -1.192276 11 1 0 -1.395490 2.032459 0.425214 12 1 0 0.981360 1.243191 -1.306341 13 1 0 1.336178 -2.007761 0.499742 14 1 0 1.215000 -1.324186 -1.176600 15 1 0 -0.961235 -1.192173 -1.309510 16 1 0 -1.195690 -2.188321 0.188708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6489435 3.6853404 2.3856602 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 229.6221959102 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= 6.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001387 -0.000719 -0.000842 Ang= 0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724576. 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) = -231.600180840 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0008 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 0.019244952 -0.001115113 0.009941144 2 6 -0.007106012 -0.011977601 0.006689886 3 6 -0.014120257 0.015429495 -0.014079632 4 6 -0.007420052 -0.017869190 -0.014068127 5 6 -0.010328595 0.012490468 0.007377065 6 6 0.016027955 0.004636769 0.006699406 7 1 0.001983432 0.002237831 -0.000027229 8 1 -0.000829093 0.002005722 -0.000320627 9 1 -0.001543174 -0.003039132 0.000444379 10 1 0.003068819 -0.002696436 0.001208210 11 1 0.000655019 0.000433967 0.000456397 12 1 0.000656328 0.000614960 -0.000549274 13 1 0.000087278 -0.002611212 -0.003665830 14 1 0.000378522 -0.001788044 0.001585767 15 1 -0.001203238 0.003238177 -0.001503939 16 1 0.000448115 0.000009339 -0.000187596 ------------------------------------------------------------------- Cartesian Forces: Max 0.019244952 RMS 0.007421410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022843318 RMS 0.004824136 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07423 -0.00240 0.00438 0.01077 0.01639 Eigenvalues --- 0.02888 0.03043 0.03614 0.04047 0.04673 Eigenvalues --- 0.05440 0.05619 0.06247 0.06393 0.07149 Eigenvalues --- 0.07375 0.08010 0.08248 0.08917 0.09112 Eigenvalues --- 0.09593 0.11163 0.14925 0.15289 0.15350 Eigenvalues --- 0.18764 0.19855 0.22803 0.27166 0.28138 Eigenvalues --- 0.30021 0.37172 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37236 0.37249 0.37270 Eigenvalues --- 0.37335 0.444541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 A5 D6 1 0.64896 -0.43575 0.20754 -0.17858 0.16725 R5 D42 R10 A25 D39 1 0.16555 0.15755 0.15393 -0.13096 0.12109 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00544 -0.09235 0.01015 -0.07423 2 R2 -0.70892 0.64896 -0.00069 -0.00240 3 R3 0.00021 0.00140 -0.00061 0.00438 4 R4 -0.00031 -0.01204 0.00274 0.01077 5 R5 -0.01435 0.16555 0.00463 0.01639 6 R6 -0.00106 0.00064 0.00222 0.02888 7 R7 0.48460 -0.43575 0.00032 0.03043 8 R8 -0.00303 0.00343 0.00039 0.03614 9 R9 -0.00249 0.00046 -0.00093 0.04047 10 R10 -0.01544 0.15393 -0.00269 0.04673 11 R11 -0.00254 0.00182 0.00008 0.05440 12 R12 -0.00296 0.00109 -0.00385 0.05619 13 R13 0.00970 -0.07993 -0.00089 0.06247 14 R14 -0.00122 -0.00147 -0.00014 0.06393 15 R15 -0.00030 0.00235 0.00141 0.07149 16 R16 0.00013 -0.00347 -0.00058 0.07375 17 A1 0.14710 -0.10775 0.00048 0.08010 18 A2 -0.06449 0.03537 0.00041 0.08248 19 A3 0.00493 0.04700 0.00079 0.08917 20 A4 -0.05672 0.07777 -0.00150 0.09112 21 A5 -0.01530 -0.17858 0.00214 0.09593 22 A6 0.02710 0.00709 0.00028 0.11163 23 A7 -0.03281 0.00982 -0.00203 0.14925 24 A8 0.03721 0.00236 0.00049 0.15289 25 A9 -0.00879 -0.00150 -0.00058 0.15350 26 A10 -0.07945 0.10032 0.00027 0.18764 27 A11 0.06943 -0.07048 -0.00380 0.19855 28 A12 -0.03407 -0.01583 0.00297 0.22803 29 A13 0.12922 0.00712 -0.00014 0.27166 30 A14 -0.01734 0.05611 -0.00147 0.28138 31 A15 -0.05325 0.00899 0.01229 0.30021 32 A16 -0.11480 0.05012 -0.00207 0.37172 33 A17 -0.01385 0.08409 -0.00087 0.37228 34 A18 0.14801 0.00045 0.00000 0.37230 35 A19 -0.02393 -0.03902 -0.00012 0.37230 36 A20 0.06660 -0.02580 -0.00014 0.37231 37 A21 -0.05552 0.00162 0.00043 0.37232 38 A22 0.01255 0.04054 -0.00069 0.37236 39 A23 -0.02972 -0.01422 -0.00249 0.37249 40 A24 0.01236 -0.01730 -0.00010 0.37270 41 A25 0.12648 -0.13096 -0.00141 0.37335 42 A26 -0.01215 0.03801 0.04100 0.44454 43 A27 -0.04159 -0.05035 0.000001000.00000 44 A28 0.02134 0.03507 0.000001000.00000 45 A29 -0.07734 0.01571 0.000001000.00000 46 A30 0.02538 0.01756 0.000001000.00000 47 D1 0.03358 -0.05773 0.000001000.00000 48 D2 0.05123 -0.09802 0.000001000.00000 49 D3 0.03618 -0.02033 0.000001000.00000 50 D4 0.05382 -0.06063 0.000001000.00000 51 D5 -0.03923 0.20754 0.000001000.00000 52 D6 -0.02158 0.16725 0.000001000.00000 53 D7 -0.04813 0.03782 0.000001000.00000 54 D8 -0.08016 0.00642 0.000001000.00000 55 D9 -0.10002 -0.01541 0.000001000.00000 56 D10 -0.00997 0.00954 0.000001000.00000 57 D11 -0.04200 -0.02185 0.000001000.00000 58 D12 -0.06186 -0.04369 0.000001000.00000 59 D13 -0.02967 0.03213 0.000001000.00000 60 D14 -0.06170 0.00073 0.000001000.00000 61 D15 -0.08156 -0.02110 0.000001000.00000 62 D16 0.09515 -0.07366 0.000001000.00000 63 D17 -0.04091 -0.11656 0.000001000.00000 64 D18 0.01282 0.05248 0.000001000.00000 65 D19 0.08503 -0.03270 0.000001000.00000 66 D20 -0.05103 -0.07560 0.000001000.00000 67 D21 0.00270 0.09344 0.000001000.00000 68 D22 0.02327 0.02180 0.000001000.00000 69 D23 -0.02134 0.01077 0.000001000.00000 70 D24 -0.06538 0.03055 0.000001000.00000 71 D25 0.12076 -0.01490 0.000001000.00000 72 D26 0.07615 -0.02593 0.000001000.00000 73 D27 0.03212 -0.00615 0.000001000.00000 74 D28 0.07571 0.00714 0.000001000.00000 75 D29 0.03110 -0.00389 0.000001000.00000 76 D30 -0.01293 0.01588 0.000001000.00000 77 D31 -0.10047 0.09519 0.000001000.00000 78 D32 -0.08150 0.05914 0.000001000.00000 79 D33 -0.01149 -0.02035 0.000001000.00000 80 D34 0.00748 -0.05640 0.000001000.00000 81 D35 0.03320 0.11972 0.000001000.00000 82 D36 0.05216 0.08366 0.000001000.00000 83 D37 -0.01577 -0.02886 0.000001000.00000 84 D38 0.04681 -0.04898 0.000001000.00000 85 D39 -0.02002 0.12109 0.000001000.00000 86 D40 -0.04096 0.00760 0.000001000.00000 87 D41 0.02162 -0.01252 0.000001000.00000 88 D42 -0.04521 0.15755 0.000001000.00000 RFO step: Lambda0=1.361526807D-03 Lambda=-6.57029907D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09614234 RMS(Int)= 0.00423849 Iteration 2 RMS(Cart)= 0.00508381 RMS(Int)= 0.00137903 Iteration 3 RMS(Cart)= 0.00001275 RMS(Int)= 0.00137897 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00137897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54742 0.02284 0.00000 0.11206 0.11176 2.65918 R2 4.20517 0.00403 0.00000 -0.12982 -0.13006 4.07511 R3 2.02852 0.00039 0.00000 0.00315 0.00315 2.03166 R4 2.02608 0.00093 0.00000 0.00503 0.00503 2.03111 R5 2.59568 0.02018 0.00000 0.02221 0.02304 2.61872 R6 2.03474 -0.00029 0.00000 -0.00080 -0.00080 2.03394 R7 4.06508 -0.00673 0.00000 0.02610 0.02660 4.09168 R8 2.02758 0.00112 0.00000 0.00329 0.00329 2.03087 R9 2.03064 -0.00111 0.00000 -0.00411 -0.00411 2.02653 R10 2.59135 0.01940 0.00000 0.02241 0.02159 2.61294 R11 2.02922 0.00037 0.00000 0.00093 0.00093 2.03015 R12 2.02959 -0.00036 0.00000 -0.00211 -0.00211 2.02748 R13 2.55361 0.02259 0.00000 0.10261 0.10251 2.65612 R14 2.03056 0.00105 0.00000 0.00358 0.00358 2.03414 R15 2.02630 0.00108 0.00000 0.00573 0.00573 2.03203 R16 2.02643 0.00068 0.00000 0.00298 0.00298 2.02940 A1 1.77015 -0.00274 0.00000 0.01355 0.00984 1.77999 A2 2.08444 0.00226 0.00000 0.02305 0.02354 2.10798 A3 2.09867 -0.00034 0.00000 -0.03036 -0.03089 2.06778 A4 1.75426 0.00001 0.00000 -0.00944 -0.00798 1.74628 A5 1.56609 0.00036 0.00000 0.04126 0.04287 1.60896 A6 2.01663 -0.00094 0.00000 -0.01359 -0.01410 2.00254 A7 2.13455 0.00500 0.00000 0.00320 -0.00019 2.13436 A8 2.05435 -0.00175 0.00000 -0.01227 -0.01697 2.03738 A9 2.05557 -0.00339 0.00000 -0.03301 -0.03673 2.01884 A10 1.79990 0.00016 0.00000 0.00328 0.00153 1.80143 A11 2.06033 0.00094 0.00000 0.02358 0.02214 2.08247 A12 2.10545 -0.00117 0.00000 -0.02066 -0.01985 2.08560 A13 1.75899 0.00072 0.00000 0.04410 0.04483 1.80382 A14 1.57927 0.00140 0.00000 -0.00181 -0.00207 1.57720 A15 2.01271 -0.00093 0.00000 -0.02655 -0.02682 1.98588 A16 1.79196 0.00043 0.00000 -0.00588 -0.00916 1.78281 A17 1.58449 0.00212 0.00000 0.02557 0.02673 1.61122 A18 1.75597 -0.00056 0.00000 -0.00496 -0.00369 1.75229 A19 2.06202 -0.00093 0.00000 -0.01179 -0.01244 2.04958 A20 2.10485 0.00071 0.00000 0.01508 0.01644 2.12130 A21 2.01218 -0.00075 0.00000 -0.01071 -0.01098 2.00120 A22 2.10864 0.00404 0.00000 0.00920 0.00399 2.11264 A23 2.07309 -0.00314 0.00000 -0.02964 -0.02918 2.04390 A24 2.07141 -0.00119 0.00000 -0.00120 -0.00071 2.07070 A25 1.77574 -0.00101 0.00000 0.03522 0.03101 1.80675 A26 1.56013 -0.00188 0.00000 -0.00828 -0.00807 1.55206 A27 1.76487 0.00072 0.00000 0.02278 0.02534 1.79020 A28 2.06507 0.00222 0.00000 0.02136 0.02132 2.08639 A29 2.11018 -0.00029 0.00000 -0.01747 -0.01771 2.09247 A30 2.01819 -0.00095 0.00000 -0.02664 -0.02697 1.99122 D1 1.20018 -0.00120 0.00000 0.03864 0.03759 1.23777 D2 -1.63929 -0.00007 0.00000 0.20441 0.20435 -1.43494 D3 3.10482 -0.00210 0.00000 0.04561 0.04449 -3.13388 D4 0.26535 -0.00096 0.00000 0.21138 0.21125 0.47660 D5 -0.48309 0.00014 0.00000 -0.01048 -0.01014 -0.49323 D6 2.96062 0.00127 0.00000 0.15529 0.15662 3.11724 D7 -0.10220 0.00133 0.00000 -0.14696 -0.14729 -0.24948 D8 -2.17632 -0.00041 0.00000 -0.17057 -0.17066 -2.34698 D9 2.08178 0.00090 0.00000 -0.14348 -0.14329 1.93849 D10 -2.25215 -0.00014 0.00000 -0.17322 -0.17332 -2.42548 D11 1.95691 -0.00188 0.00000 -0.19683 -0.19670 1.76021 D12 -0.06818 -0.00057 0.00000 -0.16974 -0.16932 -0.23750 D13 2.00719 0.00075 0.00000 -0.16697 -0.16705 1.84014 D14 -0.06693 -0.00099 0.00000 -0.19058 -0.19043 -0.25736 D15 -2.09202 0.00032 0.00000 -0.16349 -0.16305 -2.25507 D16 -1.09589 -0.00011 0.00000 0.10860 0.10961 -0.98627 D17 -3.01563 -0.00150 0.00000 0.04240 0.04279 -2.97285 D18 0.62366 0.00131 0.00000 0.10179 0.10171 0.72537 D19 1.74338 -0.00098 0.00000 -0.05387 -0.05235 1.69103 D20 -0.17636 -0.00237 0.00000 -0.12007 -0.11918 -0.29554 D21 -2.82025 0.00044 0.00000 -0.06069 -0.06025 -2.88051 D22 -0.14326 0.00035 0.00000 -0.13655 -0.13510 -0.27837 D23 1.93573 0.00000 0.00000 -0.14280 -0.14226 1.79347 D24 -2.32414 -0.00037 0.00000 -0.14878 -0.14809 -2.47223 D25 1.99313 0.00172 0.00000 -0.09204 -0.09096 1.90217 D26 -2.21106 0.00138 0.00000 -0.09829 -0.09811 -2.30918 D27 -0.18775 0.00101 0.00000 -0.10427 -0.10395 -0.29170 D28 -2.26702 0.00114 0.00000 -0.11509 -0.11415 -2.38118 D29 -0.18803 0.00080 0.00000 -0.12134 -0.12131 -0.30934 D30 1.83528 0.00043 0.00000 -0.12733 -0.12714 1.70814 D31 1.24810 -0.00027 0.00000 0.01208 0.01197 1.26007 D32 -1.62917 0.00117 0.00000 0.10565 0.10555 -1.52362 D33 -0.45932 -0.00273 0.00000 -0.01102 -0.01038 -0.46970 D34 2.94659 -0.00128 0.00000 0.08256 0.08320 3.02979 D35 -3.10435 -0.00034 0.00000 0.00864 0.00827 -3.09608 D36 0.30156 0.00111 0.00000 0.10222 0.10185 0.40341 D37 -1.11823 0.00114 0.00000 0.11006 0.11189 -1.00633 D38 0.55238 -0.00103 0.00000 0.12583 0.12644 0.67882 D39 -3.05086 0.00110 0.00000 0.06414 0.06614 -2.98472 D40 1.75930 -0.00059 0.00000 0.01236 0.01272 1.77201 D41 -2.85328 -0.00277 0.00000 0.02813 0.02726 -2.82602 D42 -0.17334 -0.00064 0.00000 -0.03356 -0.03303 -0.20637 Item Value Threshold Converged? Maximum Force 0.022843 0.000450 NO RMS Force 0.004824 0.000300 NO Maximum Displacement 0.316126 0.001800 NO RMS Displacement 0.095891 0.001200 NO Predicted change in Energy=-4.128786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.294074 1.568772 0.296236 2 6 0 1.021702 1.023771 0.042882 3 6 0 0.362957 1.210378 -1.161937 4 6 0 0.271722 3.365703 -1.347530 5 6 0 0.555443 3.780921 -0.059517 6 6 0 1.854004 3.672894 0.467421 7 1 0 2.786188 1.402743 1.237576 8 1 0 0.390657 0.849755 0.897253 9 1 0 -0.272992 3.863910 0.622751 10 1 0 2.700626 3.880534 -0.162179 11 1 0 2.025992 3.863582 1.510182 12 1 0 2.955992 1.732771 -0.534550 13 1 0 -0.664937 0.909831 -1.251713 14 1 0 0.913611 1.147735 -2.080026 15 1 0 1.074777 3.381884 -2.060961 16 1 0 -0.706674 3.482270 -1.772099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407176 0.000000 3 C 2.446206 1.385768 0.000000 4 C 3.165571 2.824954 2.165224 0.000000 5 C 2.836019 2.798171 2.803582 1.382708 0.000000 6 C 2.156454 2.809059 3.307871 2.427351 1.405559 7 H 1.075111 2.164330 3.415657 4.105914 3.509189 8 H 2.121604 1.076313 2.090712 3.373899 3.087766 9 H 3.458916 3.174724 3.260486 2.104027 1.076420 10 H 2.391584 3.319929 3.686996 2.751306 2.149947 11 H 2.609921 3.350536 4.116478 3.389966 2.152511 12 H 1.074820 2.139530 2.718518 3.245414 3.191115 13 H 3.403836 2.129251 1.074689 2.630174 3.339733 14 H 2.780210 2.129269 1.072395 2.422385 3.338324 15 H 3.214100 3.160643 2.455681 1.074310 2.105877 16 H 4.116306 3.510792 2.584164 1.072896 2.148271 6 7 8 9 10 6 C 0.000000 7 H 2.572099 0.000000 8 H 3.208778 2.481973 0.000000 9 H 2.141197 3.974159 3.098534 0.000000 10 H 1.075304 2.847118 3.955247 3.075515 0.000000 11 H 1.073915 2.589969 3.483269 2.464318 1.803388 12 H 2.445895 1.810575 3.067691 4.038247 2.194711 13 H 4.115216 4.283665 2.394982 3.520485 4.619434 14 H 3.708133 3.818122 3.037509 4.011313 3.786786 15 H 2.661690 4.210258 3.953571 3.041568 2.549002 16 H 3.407178 5.057931 3.906368 2.463541 3.789479 11 12 13 14 15 11 H 0.000000 12 H 3.096156 0.000000 13 H 4.857346 3.781889 0.000000 14 H 4.637112 2.627181 1.798476 0.000000 15 H 3.726916 2.930609 3.129302 2.240035 0.000000 16 H 4.287918 4.243513 2.624878 2.858355 1.807509 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854234 1.340938 -0.295737 2 6 0 1.379259 0.244136 0.412441 3 6 0 1.275407 -1.056593 -0.054115 4 6 0 -0.858155 -1.321454 -0.310935 5 6 0 -1.372304 -0.264429 0.417235 6 6 0 -1.269399 1.056690 -0.051434 7 1 0 0.954826 2.341117 0.085560 8 1 0 1.460533 0.351364 1.480311 9 1 0 -1.538459 -0.427618 1.468159 10 1 0 -1.396596 1.258720 -1.099901 11 1 0 -1.542556 1.874468 0.588814 12 1 0 0.781885 1.272756 -1.365949 13 1 0 1.550631 -1.870662 0.591252 14 1 0 1.432755 -1.258124 -1.095584 15 1 0 -0.788900 -1.201309 -1.376257 16 1 0 -0.968379 -2.336436 0.018864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4667353 3.7101569 2.3622584 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 227.4964807184 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= 7.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998508 -0.005354 0.000811 -0.054341 Ang= -6.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.598382715 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0024 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 -0.020245407 -0.001508229 -0.003167949 2 6 0.009924136 0.013777167 0.000554672 3 6 0.007462257 -0.003492916 0.002098259 4 6 0.004215999 0.005185109 0.006614864 5 6 0.011605415 -0.001577259 -0.001554923 6 6 -0.011214552 -0.009019632 -0.007811681 7 1 -0.002631201 0.000356842 -0.000121251 8 1 0.003179458 -0.004444183 0.001968380 9 1 0.001941176 0.000843481 0.001359985 10 1 -0.002430213 0.000997714 -0.000791951 11 1 -0.001772836 0.001496936 0.000032298 12 1 0.000401691 -0.003615569 -0.000110560 13 1 -0.000038593 0.000867925 0.001271021 14 1 0.001761083 0.002450644 -0.001100049 15 1 -0.000559872 -0.000427568 -0.001662659 16 1 -0.001598540 -0.001890462 0.002421546 ------------------------------------------------------------------- Cartesian Forces: Max 0.020245407 RMS 0.005362798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023090551 RMS 0.003603610 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07609 0.00030 0.00572 0.01029 0.01867 Eigenvalues --- 0.02909 0.03099 0.03511 0.04069 0.04710 Eigenvalues --- 0.05513 0.05656 0.06237 0.06450 0.07085 Eigenvalues --- 0.07338 0.07961 0.08219 0.08914 0.09288 Eigenvalues --- 0.09707 0.11238 0.14287 0.14729 0.15649 Eigenvalues --- 0.19041 0.19881 0.22892 0.27067 0.28144 Eigenvalues --- 0.30683 0.37182 0.37229 0.37230 0.37231 Eigenvalues --- 0.37231 0.37232 0.37237 0.37263 0.37274 Eigenvalues --- 0.37339 0.458621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 A5 R5 1 0.65779 -0.43171 0.20234 -0.18178 0.16258 R10 D42 D6 A25 D17 1 0.15512 0.15497 0.15200 -0.12611 -0.11909 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02087 -0.08500 -0.00412 -0.07609 2 R2 -0.68241 0.65779 0.00202 0.00030 3 R3 0.00044 0.00177 -0.00175 0.00572 4 R4 0.00000 -0.01200 0.00278 0.01029 5 R5 -0.02357 0.16258 -0.00287 0.01867 6 R6 -0.00101 0.00048 -0.00164 0.02909 7 R7 0.48215 -0.43171 0.00007 0.03099 8 R8 -0.00282 0.00335 -0.00083 0.03511 9 R9 -0.00253 -0.00013 -0.00065 0.04069 10 R10 -0.02377 0.15512 0.00019 0.04710 11 R11 -0.00241 0.00143 0.00073 0.05513 12 R12 -0.00293 0.00101 -0.00180 0.05656 13 R13 0.04750 -0.07474 0.00033 0.06237 14 R14 -0.00100 -0.00132 -0.00361 0.06450 15 R15 0.00003 0.00255 -0.00094 0.07085 16 R16 0.00036 -0.00364 0.00009 0.07338 17 A1 0.08044 -0.10559 0.00072 0.07961 18 A2 -0.04686 0.03647 -0.00156 0.08219 19 A3 -0.00227 0.05396 0.00032 0.08914 20 A4 -0.06168 0.07452 0.00354 0.09288 21 A5 0.04363 -0.18178 -0.00370 0.09707 22 A6 0.02059 0.00966 -0.00164 0.11238 23 A7 -0.03970 0.00915 0.00477 0.14287 24 A8 0.07062 0.00916 -0.00287 0.14729 25 A9 -0.01271 0.00258 0.00043 0.15649 26 A10 -0.08917 0.09464 -0.00130 0.19041 27 A11 0.05477 -0.06878 0.00086 0.19881 28 A12 -0.01180 -0.02049 -0.00268 0.22892 29 A13 0.08050 0.00540 0.00112 0.27067 30 A14 0.03730 0.05837 0.00104 0.28144 31 A15 -0.05964 0.00695 -0.01769 0.30683 32 A16 -0.12665 0.04980 0.00182 0.37182 33 A17 -0.01809 0.08127 0.00023 0.37229 34 A18 0.15752 0.00222 -0.00017 0.37230 35 A19 -0.04635 -0.03601 0.00065 0.37231 36 A20 0.09427 -0.02962 0.00028 0.37231 37 A21 -0.05897 0.00143 0.00001 0.37232 38 A22 -0.01220 0.04853 -0.00046 0.37237 39 A23 -0.02320 -0.01674 -0.00215 0.37263 40 A24 0.02768 -0.01592 0.00217 0.37274 41 A25 0.13426 -0.12611 0.00144 0.37339 42 A26 -0.00587 0.03633 -0.02603 0.45862 43 A27 -0.05159 -0.05385 0.000001000.00000 44 A28 0.02569 0.03659 0.000001000.00000 45 A29 -0.08547 0.02060 0.000001000.00000 46 A30 0.02353 0.01985 0.000001000.00000 47 D1 0.11764 -0.05696 0.000001000.00000 48 D2 0.07603 -0.10730 0.000001000.00000 49 D3 0.07741 -0.02308 0.000001000.00000 50 D4 0.03580 -0.07342 0.000001000.00000 51 D5 0.02002 0.20234 0.000001000.00000 52 D6 -0.02159 0.15200 0.000001000.00000 53 D7 -0.05511 0.06076 0.000001000.00000 54 D8 -0.09600 0.02807 0.000001000.00000 55 D9 -0.11462 0.00344 0.000001000.00000 56 D10 -0.00996 0.03110 0.000001000.00000 57 D11 -0.05085 -0.00159 0.000001000.00000 58 D12 -0.06946 -0.02623 0.000001000.00000 59 D13 -0.03256 0.05079 0.000001000.00000 60 D14 -0.07344 0.01810 0.000001000.00000 61 D15 -0.09206 -0.00653 0.000001000.00000 62 D16 -0.03457 -0.07912 0.000001000.00000 63 D17 -0.09909 -0.11909 0.000001000.00000 64 D18 -0.04777 0.04117 0.000001000.00000 65 D19 0.02744 -0.02767 0.000001000.00000 66 D20 -0.03708 -0.06763 0.000001000.00000 67 D21 0.01424 0.09263 0.000001000.00000 68 D22 0.07749 0.02380 0.000001000.00000 69 D23 0.00386 0.01641 0.000001000.00000 70 D24 -0.03972 0.03628 0.000001000.00000 71 D25 0.13495 -0.00807 0.000001000.00000 72 D26 0.06132 -0.01546 0.000001000.00000 73 D27 0.01774 0.00442 0.000001000.00000 74 D28 0.09242 0.01514 0.000001000.00000 75 D29 0.01879 0.00776 0.000001000.00000 76 D30 -0.02479 0.02763 0.000001000.00000 77 D31 -0.11410 0.09144 0.000001000.00000 78 D32 -0.09597 0.04637 0.000001000.00000 79 D33 -0.00810 -0.02040 0.000001000.00000 80 D34 0.01004 -0.06546 0.000001000.00000 81 D35 0.03440 0.11727 0.000001000.00000 82 D36 0.05254 0.07221 0.000001000.00000 83 D37 -0.03259 -0.04033 0.000001000.00000 84 D38 0.04861 -0.06129 0.000001000.00000 85 D39 -0.02193 0.10912 0.000001000.00000 86 D40 -0.06128 0.00552 0.000001000.00000 87 D41 0.01991 -0.01544 0.000001000.00000 88 D42 -0.05062 0.15497 0.000001000.00000 RFO step: Lambda0=2.220860492D-04 Lambda=-5.29830687D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05941932 RMS(Int)= 0.00149333 Iteration 2 RMS(Cart)= 0.00197299 RMS(Int)= 0.00046664 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00046664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65918 -0.02309 0.00000 -0.05969 -0.05962 2.59956 R2 4.07511 -0.00430 0.00000 0.01133 0.01145 4.08655 R3 2.03166 -0.00137 0.00000 -0.00248 -0.00248 2.02918 R4 2.03111 -0.00022 0.00000 -0.00148 -0.00148 2.02963 R5 2.61872 -0.00603 0.00000 0.00269 0.00284 2.62157 R6 2.03394 0.00042 0.00000 0.00041 0.00041 2.03435 R7 4.09168 -0.00044 0.00000 -0.04160 -0.04169 4.04999 R8 2.03087 -0.00031 0.00000 -0.00075 -0.00075 2.03012 R9 2.02653 0.00170 0.00000 0.00326 0.00326 2.02979 R10 2.61294 -0.00827 0.00000 -0.00006 -0.00027 2.61267 R11 2.03015 0.00068 0.00000 0.00079 0.00079 2.03094 R12 2.02748 0.00029 0.00000 0.00140 0.00140 2.02888 R13 2.65612 -0.01815 0.00000 -0.04417 -0.04422 2.61190 R14 2.03414 -0.00057 0.00000 -0.00098 -0.00098 2.03316 R15 2.03203 -0.00126 0.00000 -0.00250 -0.00250 2.02953 R16 2.02940 0.00001 0.00000 -0.00016 -0.00016 2.02925 A1 1.77999 0.00228 0.00000 0.00615 0.00509 1.78508 A2 2.10798 -0.00124 0.00000 -0.00477 -0.00465 2.10332 A3 2.06778 -0.00074 0.00000 -0.00150 -0.00142 2.06635 A4 1.74628 -0.00023 0.00000 0.00718 0.00776 1.75404 A5 1.60896 0.00049 0.00000 -0.00720 -0.00699 1.60197 A6 2.00254 0.00078 0.00000 0.00323 0.00316 2.00570 A7 2.13436 -0.00281 0.00000 -0.00620 -0.00729 2.12708 A8 2.03738 -0.00054 0.00000 0.00661 0.00564 2.04302 A9 2.01884 0.00379 0.00000 0.03087 0.03020 2.04905 A10 1.80143 -0.00003 0.00000 0.00941 0.00801 1.80945 A11 2.08247 -0.00140 0.00000 -0.00886 -0.00877 2.07370 A12 2.08560 0.00144 0.00000 0.00257 0.00278 2.08838 A13 1.80382 -0.00040 0.00000 -0.01938 -0.01867 1.78514 A14 1.57720 -0.00115 0.00000 0.00335 0.00361 1.58081 A15 1.98588 0.00092 0.00000 0.01047 0.01039 1.99627 A16 1.78281 -0.00005 0.00000 0.01567 0.01389 1.79670 A17 1.61122 -0.00125 0.00000 -0.00390 -0.00353 1.60770 A18 1.75229 -0.00005 0.00000 -0.00253 -0.00164 1.75065 A19 2.04958 0.00069 0.00000 0.00995 0.00988 2.05945 A20 2.12130 -0.00039 0.00000 -0.01546 -0.01501 2.10629 A21 2.00120 0.00037 0.00000 0.00126 0.00112 2.00232 A22 2.11264 -0.00213 0.00000 0.00883 0.00745 2.12009 A23 2.04390 0.00387 0.00000 0.00463 0.00503 2.04894 A24 2.07070 -0.00194 0.00000 -0.02124 -0.02069 2.05001 A25 1.80675 0.00138 0.00000 0.00386 0.00245 1.80919 A26 1.55206 0.00122 0.00000 0.01658 0.01683 1.56888 A27 1.79020 0.00000 0.00000 -0.00975 -0.00902 1.78118 A28 2.08639 -0.00100 0.00000 -0.00174 -0.00176 2.08463 A29 2.09247 -0.00135 0.00000 -0.01231 -0.01209 2.08038 A30 1.99122 0.00112 0.00000 0.01000 0.00995 2.00116 D1 1.23777 -0.00040 0.00000 -0.03036 -0.03094 1.20683 D2 -1.43494 -0.00247 0.00000 -0.11310 -0.11303 -1.54797 D3 -3.13388 0.00038 0.00000 -0.01918 -0.01975 3.12956 D4 0.47660 -0.00169 0.00000 -0.10191 -0.10184 0.37476 D5 -0.49323 -0.00209 0.00000 -0.02502 -0.02525 -0.51848 D6 3.11724 -0.00415 0.00000 -0.10776 -0.10734 3.00990 D7 -0.24948 0.00016 0.00000 0.07922 0.07924 -0.17024 D8 -2.34698 0.00070 0.00000 0.07613 0.07615 -2.27084 D9 1.93849 -0.00074 0.00000 0.06273 0.06277 2.00126 D10 -2.42548 0.00077 0.00000 0.07944 0.07942 -2.34605 D11 1.76021 0.00131 0.00000 0.07635 0.07633 1.83654 D12 -0.23750 -0.00013 0.00000 0.06294 0.06295 -0.17455 D13 1.84014 -0.00010 0.00000 0.07676 0.07673 1.91687 D14 -0.25736 0.00044 0.00000 0.07367 0.07363 -0.18373 D15 -2.25507 -0.00100 0.00000 0.06027 0.06025 -2.19482 D16 -0.98627 -0.00102 0.00000 -0.06237 -0.06216 -1.04843 D17 -2.97285 0.00021 0.00000 -0.04037 -0.04015 -3.01300 D18 0.72537 -0.00196 0.00000 -0.05187 -0.05207 0.67331 D19 1.69103 -0.00002 0.00000 0.01366 0.01407 1.70510 D20 -0.29554 0.00121 0.00000 0.03565 0.03608 -0.25947 D21 -2.88051 -0.00096 0.00000 0.02416 0.02416 -2.85634 D22 -0.27837 0.00154 0.00000 0.10247 0.10281 -0.17555 D23 1.79347 0.00191 0.00000 0.11430 0.11443 1.90790 D24 -2.47223 0.00201 0.00000 0.11438 0.11458 -2.35765 D25 1.90217 -0.00023 0.00000 0.08803 0.08819 1.99036 D26 -2.30918 0.00014 0.00000 0.09986 0.09981 -2.20937 D27 -0.29170 0.00023 0.00000 0.09994 0.09996 -0.19174 D28 -2.38118 0.00037 0.00000 0.09750 0.09770 -2.28348 D29 -0.30934 0.00074 0.00000 0.10934 0.10931 -0.20003 D30 1.70814 0.00083 0.00000 0.10942 0.10946 1.81760 D31 1.26007 -0.00218 0.00000 -0.05327 -0.05372 1.20635 D32 -1.52362 -0.00122 0.00000 -0.02491 -0.02485 -1.54847 D33 -0.46970 -0.00091 0.00000 -0.06051 -0.06057 -0.53027 D34 3.02979 0.00006 0.00000 -0.03214 -0.03170 2.99809 D35 -3.09608 -0.00246 0.00000 -0.05203 -0.05262 3.13448 D36 0.40341 -0.00150 0.00000 -0.02366 -0.02375 0.37966 D37 -1.00633 -0.00135 0.00000 -0.03555 -0.03501 -1.04134 D38 0.67882 0.00063 0.00000 -0.01405 -0.01405 0.66477 D39 -2.98472 -0.00167 0.00000 -0.01980 -0.01937 -3.00409 D40 1.77201 -0.00117 0.00000 -0.05907 -0.05876 1.71326 D41 -2.82602 0.00080 0.00000 -0.03756 -0.03780 -2.86382 D42 -0.20637 -0.00149 0.00000 -0.04331 -0.04313 -0.24950 Item Value Threshold Converged? Maximum Force 0.023091 0.000450 NO RMS Force 0.003604 0.000300 NO Maximum Displacement 0.165189 0.001800 NO RMS Displacement 0.059396 0.001200 NO Predicted change in Energy=-3.134898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.258175 1.551438 0.335795 2 6 0 1.015228 1.036835 0.048372 3 6 0 0.407947 1.233406 -1.183333 4 6 0 0.240070 3.364872 -1.331009 5 6 0 0.576749 3.790858 -0.059527 6 6 0 1.867407 3.676617 0.421636 7 1 0 2.703165 1.395191 1.300478 8 1 0 0.377581 0.801663 0.883251 9 1 0 -0.216848 3.868993 0.662738 10 1 0 2.694920 3.853401 -0.239728 11 1 0 2.063297 3.899143 1.453734 12 1 0 2.957122 1.678426 -0.469746 13 1 0 -0.609269 0.914338 -1.315899 14 1 0 1.001025 1.207288 -2.078491 15 1 0 0.994593 3.411241 -2.094934 16 1 0 -0.768021 3.453741 -1.689548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375625 0.000000 3 C 2.415003 1.387274 0.000000 4 C 3.184262 2.814839 2.143161 0.000000 5 C 2.828157 2.790797 2.798570 1.382563 0.000000 6 C 2.162511 2.798926 3.267297 2.411882 1.382160 7 H 1.073798 2.131975 3.385782 4.107457 3.480011 8 H 2.097261 1.076532 2.111420 3.389970 3.140666 9 H 3.406419 3.149060 3.277906 2.106641 1.075903 10 H 2.412676 3.292023 3.603472 2.730539 2.126742 11 H 2.607581 3.356530 4.098836 3.371111 2.124031 12 H 1.074035 2.109748 2.684314 3.311834 3.208866 13 H 3.369900 2.124908 1.074293 2.593593 3.355514 14 H 2.743656 2.133730 1.074119 2.406856 3.306215 15 H 3.311186 3.198749 2.432722 1.074726 2.112246 16 H 4.108361 3.470126 2.563014 1.073636 2.139865 6 7 8 9 10 6 C 0.000000 7 H 2.583749 0.000000 8 H 3.270784 2.436122 0.000000 9 H 2.106954 3.879805 3.132169 0.000000 10 H 1.073980 2.900879 3.993025 3.048456 0.000000 11 H 1.073832 2.588956 3.572319 2.413637 1.807997 12 H 2.444343 1.810638 3.041931 4.019352 2.202765 13 H 4.096723 4.248395 2.413054 3.577567 4.551253 14 H 3.619232 3.788142 3.053707 4.010265 3.640364 15 H 2.676818 4.302615 4.007516 3.046618 2.555075 16 H 3.384118 5.022650 3.868490 2.451423 3.775403 11 12 13 14 15 11 H 0.000000 12 H 3.070876 0.000000 13 H 4.870578 3.744188 0.000000 14 H 4.566302 2.576111 1.805661 0.000000 15 H 3.738077 3.081461 3.068191 2.204024 0.000000 16 H 4.253817 4.303062 2.571649 2.885715 1.809130 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986191 1.255092 -0.257704 2 6 0 1.387400 0.122670 0.412367 3 6 0 1.160025 -1.148170 -0.095369 4 6 0 -0.974279 -1.254108 -0.258658 5 6 0 -1.392844 -0.119797 0.411883 6 6 0 -1.167642 1.144686 -0.098738 7 1 0 1.163671 2.227901 0.160847 8 1 0 1.544266 0.211409 1.473706 9 1 0 -1.560176 -0.204423 1.471319 10 1 0 -1.252110 1.309544 -1.156623 11 1 0 -1.391999 2.002075 0.507615 12 1 0 0.942167 1.225168 -1.330419 13 1 0 1.384649 -1.999500 0.520170 14 1 0 1.260285 -1.324858 -1.150101 15 1 0 -0.933688 -1.219534 -1.332061 16 1 0 -1.150174 -2.230021 0.152863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353820 3.7305786 2.3760811 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 228.5777691474 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= 7.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998975 0.004191 -0.000699 0.045066 Ang= 5.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. 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) = -231.601666885 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000836874 -0.001930685 -0.000577612 2 6 -0.001786564 0.001568624 -0.000444171 3 6 -0.000309251 0.003856370 0.000373999 4 6 0.000754161 -0.003161508 -0.000347276 5 6 0.002128651 -0.002409572 0.001725543 6 6 -0.001429232 0.001862128 -0.001160993 7 1 -0.000976882 0.001239310 0.000445541 8 1 -0.000066364 -0.001304611 -0.000447874 9 1 -0.000428098 0.000875684 -0.000046728 10 1 -0.000268994 -0.000982153 -0.000386557 11 1 0.000493514 0.000363932 0.000044921 12 1 0.001066518 -0.000261247 0.000285038 13 1 0.000133801 -0.000345134 -0.000513109 14 1 0.000947866 0.000035542 0.000760732 15 1 -0.000705826 0.000913307 -0.000820116 16 1 -0.000390176 -0.000319987 0.001108661 ------------------------------------------------------------------- Cartesian Forces: Max 0.003856370 RMS 0.001210564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003122261 RMS 0.000572276 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07579 -0.00099 0.00599 0.01179 0.01803 Eigenvalues --- 0.02906 0.03116 0.03530 0.04100 0.04762 Eigenvalues --- 0.05511 0.05624 0.06210 0.06422 0.07039 Eigenvalues --- 0.07340 0.07988 0.08246 0.08936 0.09240 Eigenvalues --- 0.09742 0.11289 0.14474 0.14819 0.15628 Eigenvalues --- 0.18991 0.19955 0.22903 0.27136 0.28158 Eigenvalues --- 0.30742 0.37181 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37237 0.37264 0.37273 Eigenvalues --- 0.37339 0.459531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 A5 R5 1 0.64997 -0.43785 0.19597 -0.18267 0.16411 R10 D42 D6 A25 D17 1 0.15617 0.14131 0.14022 -0.12782 -0.12557 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01843 -0.08549 0.00220 -0.07579 2 R2 -0.68646 0.64997 0.00259 -0.00099 3 R3 0.00034 0.00190 -0.00043 0.00599 4 R4 -0.00007 -0.01214 0.00079 0.01179 5 R5 -0.01890 0.16411 -0.00059 0.01803 6 R6 -0.00101 0.00043 0.00019 0.02906 7 R7 0.47794 -0.43785 -0.00037 0.03116 8 R8 -0.00287 0.00334 -0.00018 0.03530 9 R9 -0.00245 0.00000 -0.00047 0.04100 10 R10 -0.02447 0.15617 0.00023 0.04762 11 R11 -0.00241 0.00140 -0.00050 0.05511 12 R12 -0.00291 0.00117 -0.00106 0.05624 13 R13 0.04307 -0.07532 0.00007 0.06210 14 R14 -0.00105 -0.00136 -0.00026 0.06422 15 R15 -0.00008 0.00271 -0.00044 0.07039 16 R16 0.00034 -0.00359 -0.00027 0.07340 17 A1 0.08023 -0.10444 -0.00047 0.07988 18 A2 -0.04595 0.03571 -0.00017 0.08246 19 A3 -0.00341 0.05392 -0.00059 0.08936 20 A4 -0.06134 0.07808 0.00025 0.09240 21 A5 0.04390 -0.18267 -0.00038 0.09742 22 A6 0.02043 0.00980 0.00016 0.11289 23 A7 -0.04281 0.00991 -0.00044 0.14474 24 A8 0.06569 0.00715 -0.00089 0.14819 25 A9 -0.00573 0.00207 -0.00015 0.15628 26 A10 -0.09604 0.09748 -0.00011 0.18991 27 A11 0.05793 -0.06888 -0.00272 0.19955 28 A12 -0.01393 -0.02122 0.00033 0.22903 29 A13 0.08115 0.00424 -0.00023 0.27136 30 A14 0.04209 0.06005 -0.00134 0.28158 31 A15 -0.05967 0.00727 0.00060 0.30742 32 A16 -0.12831 0.05280 0.00064 0.37181 33 A17 -0.01616 0.08141 0.00027 0.37229 34 A18 0.15821 0.00329 -0.00009 0.37230 35 A19 -0.04183 -0.03695 0.00017 0.37230 36 A20 0.09010 -0.03098 0.00002 0.37231 37 A21 -0.05921 0.00029 -0.00013 0.37232 38 A22 -0.00554 0.04617 0.00022 0.37237 39 A23 -0.02820 -0.01711 0.00021 0.37264 40 A24 0.02547 -0.01723 0.00018 0.37273 41 A25 0.13718 -0.12782 0.00000 0.37339 42 A26 -0.00692 0.04193 -0.00127 0.45953 43 A27 -0.05154 -0.05516 0.000001000.00000 44 A28 0.02518 0.03684 0.000001000.00000 45 A29 -0.08760 0.01941 0.000001000.00000 46 A30 0.02452 0.01999 0.000001000.00000 47 D1 0.11910 -0.06326 0.000001000.00000 48 D2 0.06961 -0.11901 0.000001000.00000 49 D3 0.07896 -0.02401 0.000001000.00000 50 D4 0.02947 -0.07977 0.000001000.00000 51 D5 0.02187 0.19597 0.000001000.00000 52 D6 -0.02762 0.14022 0.000001000.00000 53 D7 -0.04834 0.06168 0.000001000.00000 54 D8 -0.09178 0.02957 0.000001000.00000 55 D9 -0.11027 0.00461 0.000001000.00000 56 D10 -0.00431 0.03133 0.000001000.00000 57 D11 -0.04774 -0.00078 0.000001000.00000 58 D12 -0.06623 -0.02574 0.000001000.00000 59 D13 -0.02732 0.05194 0.000001000.00000 60 D14 -0.07076 0.01982 0.000001000.00000 61 D15 -0.08925 -0.00514 0.000001000.00000 62 D16 -0.03833 -0.08627 0.000001000.00000 63 D17 -0.10077 -0.12557 0.000001000.00000 64 D18 -0.05141 0.03835 0.000001000.00000 65 D19 0.02627 -0.02926 0.000001000.00000 66 D20 -0.03617 -0.06856 0.000001000.00000 67 D21 0.01319 0.09536 0.000001000.00000 68 D22 0.07565 0.04152 0.000001000.00000 69 D23 0.00550 0.03530 0.000001000.00000 70 D24 -0.03844 0.05388 0.000001000.00000 71 D25 0.13495 0.00831 0.000001000.00000 72 D26 0.06480 0.00209 0.000001000.00000 73 D27 0.02085 0.02067 0.000001000.00000 74 D28 0.09301 0.03099 0.000001000.00000 75 D29 0.02286 0.02478 0.000001000.00000 76 D30 -0.02108 0.04335 0.000001000.00000 77 D31 -0.11585 0.07883 0.000001000.00000 78 D32 -0.09737 0.04905 0.000001000.00000 79 D33 -0.00925 -0.03562 0.000001000.00000 80 D34 0.00923 -0.06539 0.000001000.00000 81 D35 0.03218 0.10646 0.000001000.00000 82 D36 0.05066 0.07668 0.000001000.00000 83 D37 -0.03303 -0.03786 0.000001000.00000 84 D38 0.04951 -0.05303 0.000001000.00000 85 D39 -0.02219 0.11148 0.000001000.00000 86 D40 -0.06287 -0.00803 0.000001000.00000 87 D41 0.01967 -0.02320 0.000001000.00000 88 D42 -0.05203 0.14131 0.000001000.00000 RFO step: Lambda0=6.408952907D-05 Lambda=-3.21168347D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12005565 RMS(Int)= 0.00875713 Iteration 2 RMS(Cart)= 0.00925953 RMS(Int)= 0.00168252 Iteration 3 RMS(Cart)= 0.00005919 RMS(Int)= 0.00168150 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00168150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59956 0.00054 0.00000 0.05932 0.05943 2.65899 R2 4.08655 0.00026 0.00000 -0.08028 -0.08041 4.00615 R3 2.02918 -0.00018 0.00000 0.00077 0.00077 2.02995 R4 2.02963 0.00045 0.00000 0.00466 0.00466 2.03430 R5 2.62157 -0.00103 0.00000 -0.03501 -0.03560 2.58597 R6 2.03435 -0.00002 0.00000 -0.00160 -0.00160 2.03275 R7 4.04999 -0.00312 0.00000 0.01302 0.01315 4.06314 R8 2.03012 0.00004 0.00000 -0.00092 -0.00092 2.02920 R9 2.02979 -0.00011 0.00000 -0.00248 -0.00248 2.02731 R10 2.61267 0.00013 0.00000 -0.01822 -0.01757 2.59510 R11 2.03094 0.00013 0.00000 -0.00156 -0.00156 2.02938 R12 2.02888 -0.00003 0.00000 0.00069 0.00069 2.02957 R13 2.61190 -0.00166 0.00000 0.01314 0.01296 2.62486 R14 2.03316 0.00035 0.00000 0.00350 0.00350 2.03666 R15 2.02953 -0.00013 0.00000 0.00031 0.00031 2.02984 R16 2.02925 0.00021 0.00000 0.00161 0.00161 2.03085 A1 1.78508 -0.00034 0.00000 0.03119 0.02560 1.81068 A2 2.10332 0.00034 0.00000 -0.02249 -0.02159 2.08174 A3 2.06635 0.00009 0.00000 0.01263 0.01242 2.07878 A4 1.75404 -0.00050 0.00000 -0.02242 -0.01918 1.73486 A5 1.60197 0.00015 0.00000 0.02024 0.02067 1.62264 A6 2.00570 -0.00009 0.00000 -0.00348 -0.00376 2.00194 A7 2.12708 -0.00023 0.00000 0.00091 -0.00364 2.12344 A8 2.04302 0.00085 0.00000 0.00971 0.01142 2.05444 A9 2.04905 -0.00052 0.00000 -0.02312 -0.02160 2.02745 A10 1.80945 0.00029 0.00000 -0.00541 -0.01127 1.79818 A11 2.07370 -0.00033 0.00000 0.02142 0.02273 2.09643 A12 2.08838 -0.00009 0.00000 -0.02111 -0.02129 2.06709 A13 1.78514 0.00003 0.00000 -0.03442 -0.03170 1.75344 A14 1.58081 0.00006 0.00000 0.02422 0.02605 1.60686 A15 1.99627 0.00023 0.00000 0.00719 0.00699 2.00326 A16 1.79670 0.00027 0.00000 0.00485 0.00070 1.79740 A17 1.60770 0.00057 0.00000 -0.01560 -0.01524 1.59246 A18 1.75065 -0.00036 0.00000 0.01624 0.01902 1.76967 A19 2.05945 -0.00020 0.00000 0.01778 0.01864 2.07810 A20 2.10629 -0.00005 0.00000 -0.02007 -0.01998 2.08630 A21 2.00232 0.00002 0.00000 -0.00006 -0.00026 2.00206 A22 2.12009 0.00009 0.00000 -0.00024 -0.00405 2.11604 A23 2.04894 -0.00001 0.00000 0.01625 0.01417 2.06311 A24 2.05001 0.00010 0.00000 0.02847 0.02629 2.07630 A25 1.80919 -0.00041 0.00000 -0.00555 -0.01134 1.79785 A26 1.56888 -0.00039 0.00000 -0.00876 -0.00719 1.56169 A27 1.78118 0.00030 0.00000 0.00172 0.00428 1.78546 A28 2.08463 0.00041 0.00000 -0.00991 -0.00979 2.07484 A29 2.08038 -0.00016 0.00000 0.01441 0.01551 2.09589 A30 2.00116 0.00003 0.00000 0.00095 0.00055 2.00171 D1 1.20683 -0.00022 0.00000 -0.08357 -0.08593 1.12090 D2 -1.54797 -0.00040 0.00000 -0.04244 -0.04311 -1.59108 D3 3.12956 -0.00094 0.00000 -0.09947 -0.10169 3.02787 D4 0.37476 -0.00112 0.00000 -0.05834 -0.05888 0.31588 D5 -0.51848 -0.00023 0.00000 -0.12935 -0.12995 -0.64843 D6 3.00990 -0.00041 0.00000 -0.08823 -0.08713 2.92277 D7 -0.17024 0.00060 0.00000 0.19211 0.19199 0.02175 D8 -2.27084 0.00035 0.00000 0.20564 0.20556 -2.06528 D9 2.00126 0.00038 0.00000 0.20655 0.20628 2.20754 D10 -2.34605 0.00056 0.00000 0.21371 0.21374 -2.13232 D11 1.83654 0.00031 0.00000 0.22724 0.22730 2.06384 D12 -0.17455 0.00034 0.00000 0.22815 0.22803 0.05347 D13 1.91687 0.00068 0.00000 0.21559 0.21566 2.13253 D14 -0.18373 0.00043 0.00000 0.22912 0.22922 0.04550 D15 -2.19482 0.00046 0.00000 0.23003 0.22995 -1.96487 D16 -1.04843 -0.00039 0.00000 -0.07417 -0.07310 -1.12153 D17 -3.01300 -0.00047 0.00000 -0.03816 -0.03663 -3.04963 D18 0.67331 -0.00017 0.00000 -0.05549 -0.05588 0.61743 D19 1.70510 0.00008 0.00000 -0.10851 -0.10842 1.59668 D20 -0.25947 -0.00001 0.00000 -0.07251 -0.07195 -0.33141 D21 -2.85634 0.00030 0.00000 -0.08983 -0.09120 -2.94754 D22 -0.17555 0.00067 0.00000 0.17538 0.17428 -0.00127 D23 1.90790 0.00066 0.00000 0.19028 0.18948 2.09738 D24 -2.35765 0.00077 0.00000 0.18888 0.18812 -2.16953 D25 1.99036 0.00043 0.00000 0.18176 0.18137 2.17174 D26 -2.20937 0.00043 0.00000 0.19665 0.19657 -2.01280 D27 -0.19174 0.00053 0.00000 0.19525 0.19521 0.00348 D28 -2.28348 0.00069 0.00000 0.19120 0.19080 -2.09268 D29 -0.20003 0.00069 0.00000 0.20609 0.20600 0.00597 D30 1.81760 0.00079 0.00000 0.20469 0.20464 2.02225 D31 1.20635 0.00036 0.00000 -0.05024 -0.05272 1.15363 D32 -1.54847 -0.00018 0.00000 -0.18506 -0.18600 -1.73447 D33 -0.53027 -0.00040 0.00000 -0.04040 -0.04109 -0.57136 D34 2.99809 -0.00093 0.00000 -0.17521 -0.17437 2.82373 D35 3.13448 0.00009 0.00000 -0.03578 -0.03785 3.09663 D36 0.37966 -0.00045 0.00000 -0.17059 -0.17113 0.20853 D37 -1.04134 -0.00030 0.00000 -0.12045 -0.11955 -1.16089 D38 0.66477 -0.00088 0.00000 -0.13743 -0.13783 0.52694 D39 -3.00409 -0.00031 0.00000 -0.12580 -0.12445 -3.12854 D40 1.71326 0.00022 0.00000 0.01186 0.01209 1.72534 D41 -2.86382 -0.00037 0.00000 -0.00513 -0.00620 -2.87002 D42 -0.24950 0.00021 0.00000 0.00650 0.00719 -0.24231 Item Value Threshold Converged? Maximum Force 0.003122 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.322891 0.001800 NO RMS Displacement 0.123183 0.001200 NO Predicted change in Energy=-3.111954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.232944 1.558800 0.406854 2 6 0 0.992581 1.022278 0.015057 3 6 0 0.479980 1.236654 -1.235503 4 6 0 0.161269 3.362732 -1.270782 5 6 0 0.582574 3.758575 -0.025122 6 6 0 1.915488 3.654126 0.351435 7 1 0 2.550589 1.456425 1.427899 8 1 0 0.279256 0.795411 0.787586 9 1 0 -0.162720 3.927712 0.734805 10 1 0 2.675786 3.739481 -0.402523 11 1 0 2.222784 3.958327 1.335291 12 1 0 3.033841 1.604709 -0.310999 13 1 0 -0.505394 0.887622 -1.481010 14 1 0 1.159165 1.285598 -2.064492 15 1 0 0.827334 3.472244 -2.106025 16 1 0 -0.882334 3.416759 -1.518682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407075 0.000000 3 C 2.423632 1.368435 0.000000 4 C 3.218768 2.796817 2.150122 0.000000 5 C 2.783762 2.767136 2.799220 1.373266 0.000000 6 C 2.119962 2.809187 3.228502 2.407028 1.389016 7 H 1.074204 2.147556 3.380744 4.077467 3.359203 8 H 2.131810 1.075687 2.080354 3.292709 3.087529 9 H 3.385040 3.208474 3.396611 2.108684 1.077756 10 H 2.367819 3.223467 3.432136 2.686747 2.127048 11 H 2.572902 3.446273 4.129630 3.375825 2.140307 12 H 1.076503 2.147622 2.740872 3.501928 3.275603 13 H 3.393082 2.121386 1.073806 2.571926 3.397890 14 H 2.708356 2.102762 1.072805 2.437264 3.256855 15 H 3.457104 3.244785 2.424113 1.073902 2.114723 16 H 4.106659 3.406054 2.586300 1.074002 2.119791 6 7 8 9 10 6 C 0.000000 7 H 2.528244 0.000000 8 H 3.322609 2.450692 0.000000 9 H 2.130908 3.734927 3.163769 0.000000 10 H 1.074146 2.928901 3.978349 3.063668 0.000000 11 H 1.074682 2.524984 3.752508 2.460111 1.809171 12 H 2.426858 1.810881 3.074019 4.087548 2.166525 13 H 4.107563 4.257268 2.402230 3.777487 4.406375 14 H 3.466793 3.763249 3.024710 4.069915 3.329237 15 H 2.693747 4.418343 3.979800 3.042692 2.527867 16 H 3.373646 4.930538 3.679623 2.420148 3.743017 11 12 13 14 15 11 H 0.000000 12 H 2.984560 0.000000 13 H 4.980335 3.795962 0.000000 14 H 4.453458 2.586693 1.808201 0.000000 15 H 3.745159 3.402716 2.974404 2.212071 0.000000 16 H 4.252083 4.480898 2.557350 3.001245 1.808594 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 1.002880 1.261698 -0.167253 2 6 0 1.390849 0.042988 0.419336 3 6 0 1.131030 -1.158500 -0.181943 4 6 0 -1.017388 -1.244024 -0.185793 5 6 0 -1.374240 -0.063431 0.418124 6 6 0 -1.114624 1.161038 -0.184071 7 1 0 1.130755 2.174451 0.384510 8 1 0 1.521193 0.020789 1.486866 9 1 0 -1.640694 -0.085495 1.462190 10 1 0 -1.099061 1.218783 -1.256551 11 1 0 -1.391154 2.074109 0.310676 12 1 0 1.062061 1.370390 -1.236618 13 1 0 1.361844 -2.076134 0.325731 14 1 0 1.173858 -1.213838 -1.252463 15 1 0 -1.036188 -1.308302 -1.257606 16 1 0 -1.193656 -2.173367 0.322863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5230608 3.7728277 2.3852299 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 228.8148194365 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= 7.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.003993 0.002634 0.013276 Ang= -1.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724505. 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) = -231.601446144 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014351347 0.000302389 -0.000964661 2 6 0.012450341 0.006910151 0.008910889 3 6 0.002054204 -0.007532880 -0.006285717 4 6 -0.002949832 0.005396748 0.000279722 5 6 0.002692073 0.012686292 -0.003188937 6 6 -0.001216530 -0.011256796 0.000293123 7 1 0.000464415 -0.003043605 -0.000672924 8 1 0.002406324 -0.000918816 0.002929322 9 1 0.002279032 -0.004623861 0.000750302 10 1 -0.001110170 0.003949367 -0.000332201 11 1 -0.000768062 -0.000248851 -0.000427751 12 1 -0.002010141 -0.001096587 0.000574946 13 1 -0.000120431 0.000322933 0.000355179 14 1 -0.000306471 0.002158723 -0.002110993 15 1 0.000552173 -0.002375332 0.000183457 16 1 -0.000065577 -0.000629877 -0.000293756 ------------------------------------------------------------------- Cartesian Forces: Max 0.014351347 RMS 0.004622688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016071087 RMS 0.002401022 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07310 0.00235 0.00719 0.01171 0.01610 Eigenvalues --- 0.02827 0.03211 0.03493 0.04146 0.04744 Eigenvalues --- 0.05496 0.05724 0.06109 0.06462 0.07099 Eigenvalues --- 0.07270 0.08003 0.08229 0.08993 0.09223 Eigenvalues --- 0.09768 0.11287 0.14531 0.15241 0.15582 Eigenvalues --- 0.18901 0.20049 0.22920 0.27206 0.28168 Eigenvalues --- 0.31252 0.37188 0.37229 0.37230 0.37231 Eigenvalues --- 0.37231 0.37234 0.37242 0.37270 0.37277 Eigenvalues --- 0.37340 0.468661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D6 A5 1 0.63920 -0.44866 0.19371 0.18728 -0.17694 R5 D42 R10 A25 D17 1 0.15905 0.15891 0.15003 -0.13350 -0.13201 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01607 -0.08198 -0.00290 -0.07310 2 R2 -0.67073 0.63920 0.00007 0.00235 3 R3 0.00083 0.00203 -0.00050 0.00719 4 R4 0.00050 -0.01148 0.00242 0.01171 5 R5 -0.01177 0.15905 0.00117 0.01610 6 R6 -0.00068 0.00027 0.00161 0.02827 7 R7 0.53312 -0.44866 0.00268 0.03211 8 R8 -0.00244 0.00344 0.00049 0.03493 9 R9 -0.00205 0.00008 0.00015 0.04146 10 R10 -0.01885 0.15003 -0.00172 0.04744 11 R11 -0.00200 0.00172 0.00038 0.05496 12 R12 -0.00243 0.00124 0.00217 0.05724 13 R13 0.00834 -0.07835 0.00176 0.06109 14 R14 -0.00059 -0.00089 -0.00375 0.06462 15 R15 0.00040 0.00312 -0.00084 0.07099 16 R16 0.00085 -0.00326 0.00145 0.07270 17 A1 0.13985 -0.10594 -0.00108 0.08003 18 A2 -0.00934 0.03545 -0.00097 0.08229 19 A3 -0.05825 0.05889 -0.00142 0.08993 20 A4 -0.05224 0.07958 -0.00251 0.09223 21 A5 -0.00821 -0.17694 -0.00177 0.09768 22 A6 0.02402 0.00928 -0.00154 0.11287 23 A7 -0.02341 0.00868 0.00411 0.14531 24 A8 0.03786 0.00121 0.00027 0.15241 25 A9 -0.02017 -0.00679 0.00033 0.15582 26 A10 -0.08977 0.09881 -0.00086 0.18901 27 A11 0.06129 -0.07147 0.00735 0.20049 28 A12 -0.01583 -0.01968 -0.00191 0.22920 29 A13 0.13193 0.01167 0.00152 0.27206 30 A14 -0.02203 0.06134 0.00449 0.28168 31 A15 -0.05871 0.00604 -0.01779 0.31252 32 A16 -0.09763 0.04678 -0.00123 0.37188 33 A17 -0.02524 0.08595 -0.00033 0.37229 34 A18 0.13938 0.00464 -0.00009 0.37230 35 A19 -0.05083 -0.04260 -0.00018 0.37231 36 A20 0.09595 -0.02667 -0.00017 0.37231 37 A21 -0.05841 0.00080 0.00050 0.37234 38 A22 0.00348 0.03331 0.00138 0.37242 39 A23 -0.02035 -0.00995 -0.00178 0.37270 40 A24 0.01391 -0.01072 0.00269 0.37277 41 A25 0.13975 -0.13350 0.00091 0.37340 42 A26 -0.01457 0.04277 -0.00286 0.46866 43 A27 -0.05141 -0.04422 0.000001000.00000 44 A28 -0.09938 0.03343 0.000001000.00000 45 A29 0.03209 0.02166 0.000001000.00000 46 A30 0.02381 0.01656 0.000001000.00000 47 D1 0.02617 -0.06275 0.000001000.00000 48 D2 0.04541 -0.06918 0.000001000.00000 49 D3 0.05249 -0.02043 0.000001000.00000 50 D4 0.07172 -0.02686 0.000001000.00000 51 D5 -0.02922 0.19371 0.000001000.00000 52 D6 -0.00998 0.18728 0.000001000.00000 53 D7 -0.01625 0.04223 0.000001000.00000 54 D8 0.07338 0.01264 0.000001000.00000 55 D9 0.05712 -0.01041 0.000001000.00000 56 D10 -0.03535 0.00967 0.000001000.00000 57 D11 0.05428 -0.01992 0.000001000.00000 58 D12 0.03801 -0.04297 0.000001000.00000 59 D13 -0.05105 0.02617 0.000001000.00000 60 D14 0.03858 -0.00341 0.000001000.00000 61 D15 0.02231 -0.02646 0.000001000.00000 62 D16 0.09079 -0.08088 0.000001000.00000 63 D17 -0.03860 -0.13201 0.000001000.00000 64 D18 0.00672 0.04342 0.000001000.00000 65 D19 0.08529 -0.07277 0.000001000.00000 66 D20 -0.04409 -0.12390 0.000001000.00000 67 D21 0.00122 0.05153 0.000001000.00000 68 D22 0.01400 0.04073 0.000001000.00000 69 D23 -0.06142 0.02798 0.000001000.00000 70 D24 -0.11056 0.04944 0.000001000.00000 71 D25 0.10054 0.00505 0.000001000.00000 72 D26 0.02512 -0.00770 0.000001000.00000 73 D27 -0.02402 0.01376 0.000001000.00000 74 D28 0.05246 0.02638 0.000001000.00000 75 D29 -0.02297 0.01362 0.000001000.00000 76 D30 -0.07211 0.03508 0.000001000.00000 77 D31 -0.11204 0.09024 0.000001000.00000 78 D32 -0.10068 0.03528 0.000001000.00000 79 D33 -0.00739 -0.02624 0.000001000.00000 80 D34 0.00398 -0.08120 0.000001000.00000 81 D35 0.03776 0.11616 0.000001000.00000 82 D36 0.04912 0.06120 0.000001000.00000 83 D37 -0.00875 -0.03831 0.000001000.00000 84 D38 0.02591 -0.05565 0.000001000.00000 85 D39 -0.06130 0.10336 0.000001000.00000 86 D40 -0.02506 0.01724 0.000001000.00000 87 D41 0.00960 -0.00010 0.000001000.00000 88 D42 -0.07761 0.15891 0.000001000.00000 RFO step: Lambda0=1.145231842D-04 Lambda=-2.93176333D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02085961 RMS(Int)= 0.00049273 Iteration 2 RMS(Cart)= 0.00043895 RMS(Int)= 0.00031093 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00031093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65899 -0.01607 0.00000 -0.05688 -0.05691 2.60207 R2 4.00615 -0.00194 0.00000 0.01037 0.01040 4.01655 R3 2.02995 -0.00021 0.00000 -0.00034 -0.00034 2.02961 R4 2.03430 -0.00193 0.00000 -0.00442 -0.00442 2.02988 R5 2.58597 0.00741 0.00000 0.03179 0.03177 2.61774 R6 2.03275 0.00070 0.00000 0.00164 0.00164 2.03439 R7 4.06314 0.00497 0.00000 -0.03977 -0.03981 4.02334 R8 2.02920 -0.00008 0.00000 0.00014 0.00014 2.02934 R9 2.02731 0.00154 0.00000 0.00397 0.00397 2.03127 R10 2.59510 0.00069 0.00000 0.01852 0.01852 2.61362 R11 2.02938 -0.00004 0.00000 0.00041 0.00041 2.02979 R12 2.02957 0.00010 0.00000 0.00073 0.00073 2.03030 R13 2.62486 -0.00319 0.00000 -0.01374 -0.01369 2.61116 R14 2.03666 -0.00177 0.00000 -0.00360 -0.00360 2.03306 R15 2.02984 -0.00024 0.00000 -0.00015 -0.00015 2.02969 R16 2.03085 -0.00068 0.00000 -0.00115 -0.00115 2.02971 A1 1.81068 0.00192 0.00000 0.00094 0.00088 1.81156 A2 2.08174 -0.00133 0.00000 -0.00109 -0.00129 2.08044 A3 2.07878 -0.00061 0.00000 -0.00369 -0.00378 2.07500 A4 1.73486 0.00196 0.00000 0.03120 0.03119 1.76604 A5 1.62264 -0.00086 0.00000 -0.01680 -0.01681 1.60584 A6 2.00194 0.00039 0.00000 -0.00340 -0.00328 1.99866 A7 2.12344 0.00014 0.00000 -0.00476 -0.00494 2.11850 A8 2.05444 -0.00318 0.00000 -0.01075 -0.01083 2.04361 A9 2.02745 0.00339 0.00000 0.02404 0.02407 2.05152 A10 1.79818 -0.00037 0.00000 0.00947 0.00931 1.80748 A11 2.09643 -0.00019 0.00000 -0.00671 -0.00670 2.08973 A12 2.06709 0.00127 0.00000 0.00612 0.00614 2.07322 A13 1.75344 -0.00005 0.00000 0.00198 0.00205 1.75550 A14 1.60686 -0.00127 0.00000 -0.00608 -0.00604 1.60082 A15 2.00326 -0.00023 0.00000 -0.00221 -0.00222 2.00105 A16 1.79740 -0.00158 0.00000 0.01273 0.01259 1.80998 A17 1.59246 -0.00173 0.00000 -0.00691 -0.00680 1.58565 A18 1.76967 0.00105 0.00000 0.00069 0.00068 1.77035 A19 2.07810 0.00076 0.00000 -0.00203 -0.00200 2.07609 A20 2.08630 0.00036 0.00000 -0.00064 -0.00065 2.08565 A21 2.00206 0.00003 0.00000 -0.00112 -0.00114 2.00092 A22 2.11604 0.00021 0.00000 0.00815 0.00678 2.12282 A23 2.06311 0.00123 0.00000 -0.00693 -0.00860 2.05451 A24 2.07630 -0.00211 0.00000 -0.02343 -0.02480 2.05149 A25 1.79785 0.00135 0.00000 0.01236 0.01251 1.81036 A26 1.56169 0.00298 0.00000 0.04455 0.04451 1.60620 A27 1.78546 -0.00148 0.00000 -0.01714 -0.01707 1.76839 A28 2.07484 -0.00163 0.00000 -0.00936 -0.01009 2.06475 A29 2.09589 0.00004 0.00000 -0.00728 -0.00744 2.08845 A30 2.00171 0.00019 0.00000 -0.00206 -0.00206 1.99966 D1 1.12090 -0.00040 0.00000 -0.00687 -0.00698 1.11392 D2 -1.59108 -0.00212 0.00000 -0.03495 -0.03488 -1.62596 D3 3.02787 0.00272 0.00000 0.03176 0.03164 3.05951 D4 0.31588 0.00100 0.00000 0.00367 0.00374 0.31963 D5 -0.64843 -0.00033 0.00000 0.01405 0.01395 -0.63448 D6 2.92277 -0.00204 0.00000 -0.01404 -0.01395 2.90882 D7 0.02175 -0.00037 0.00000 -0.00326 -0.00295 0.01880 D8 -2.06528 0.00037 0.00000 -0.00669 -0.00687 -2.07215 D9 2.20754 -0.00039 0.00000 -0.01353 -0.01339 2.19415 D10 -2.13232 -0.00040 0.00000 -0.01496 -0.01485 -2.14716 D11 2.06384 0.00034 0.00000 -0.01839 -0.01876 2.04508 D12 0.05347 -0.00042 0.00000 -0.02523 -0.02529 0.02819 D13 2.13253 -0.00089 0.00000 -0.01225 -0.01196 2.12056 D14 0.04550 -0.00015 0.00000 -0.01568 -0.01588 0.02962 D15 -1.96487 -0.00091 0.00000 -0.02252 -0.02240 -1.98727 D16 -1.12153 -0.00018 0.00000 -0.01449 -0.01461 -1.13615 D17 -3.04963 0.00024 0.00000 -0.02053 -0.02058 -3.07021 D18 0.61743 -0.00148 0.00000 -0.01412 -0.01422 0.60321 D19 1.59668 0.00000 0.00000 0.00526 0.00532 1.60200 D20 -0.33141 0.00042 0.00000 -0.00077 -0.00065 -0.33206 D21 -2.94754 -0.00130 0.00000 0.00564 0.00571 -2.94183 D22 -0.00127 0.00025 0.00000 0.02834 0.02834 0.02707 D23 2.09738 0.00030 0.00000 0.02633 0.02632 2.12370 D24 -2.16953 0.00006 0.00000 0.02366 0.02365 -2.14588 D25 2.17174 -0.00012 0.00000 0.02543 0.02544 2.19717 D26 -2.01280 -0.00007 0.00000 0.02342 0.02342 -1.98938 D27 0.00348 -0.00032 0.00000 0.02074 0.02075 0.02422 D28 -2.09268 -0.00064 0.00000 0.02207 0.02208 -2.07059 D29 0.00597 -0.00059 0.00000 0.02006 0.02006 0.02603 D30 2.02225 -0.00084 0.00000 0.01739 0.01739 2.03964 D31 1.15363 -0.00306 0.00000 -0.05030 -0.05037 1.10326 D32 -1.73447 0.00025 0.00000 0.05279 0.05299 -1.68147 D33 -0.57136 -0.00029 0.00000 -0.04906 -0.04915 -0.62051 D34 2.82373 0.00301 0.00000 0.05403 0.05421 2.87794 D35 3.09663 -0.00269 0.00000 -0.04086 -0.04099 3.05564 D36 0.20853 0.00061 0.00000 0.06224 0.06237 0.27090 D37 -1.16089 -0.00017 0.00000 0.03338 0.03324 -1.12764 D38 0.52694 0.00365 0.00000 0.09037 0.09000 0.61694 D39 -3.12854 0.00069 0.00000 0.04955 0.04933 -3.07921 D40 1.72534 -0.00302 0.00000 -0.06810 -0.06766 1.65768 D41 -2.87002 0.00080 0.00000 -0.01111 -0.01090 -2.88092 D42 -0.24231 -0.00216 0.00000 -0.05193 -0.05158 -0.29389 Item Value Threshold Converged? Maximum Force 0.016071 0.000450 NO RMS Force 0.002401 0.000300 NO Maximum Displacement 0.067170 0.001800 NO RMS Displacement 0.020852 0.001200 NO Predicted change in Energy=-1.489481D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.213930 1.549791 0.416620 2 6 0 0.996938 1.032887 0.032231 3 6 0 0.487310 1.254777 -1.236610 4 6 0 0.155927 3.357423 -1.280840 5 6 0 0.596549 3.784721 -0.041429 6 6 0 1.917220 3.653158 0.343026 7 1 0 2.540996 1.420880 1.431476 8 1 0 0.297665 0.791623 0.814392 9 1 0 -0.137628 3.908863 0.735120 10 1 0 2.679448 3.772959 -0.404153 11 1 0 2.213690 3.942714 1.333935 12 1 0 3.008239 1.598570 -0.304855 13 1 0 -0.493109 0.895293 -1.487149 14 1 0 1.169190 1.312138 -2.065565 15 1 0 0.808537 3.458616 -2.127949 16 1 0 -0.891760 3.403040 -1.514463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376958 0.000000 3 C 2.408614 1.385249 0.000000 4 C 3.222465 2.799093 2.129058 0.000000 5 C 2.796541 2.781785 2.800181 1.383067 0.000000 6 C 2.125466 2.794518 3.208134 2.413826 1.381769 7 H 1.074022 2.119561 3.371038 4.098220 3.396773 8 H 2.098836 1.076554 2.111182 3.315632 3.127363 9 H 3.346116 3.170573 3.364884 2.110535 1.075852 10 H 2.415130 3.244883 3.440886 2.703591 2.114278 11 H 2.562723 3.412039 4.100377 3.378461 2.128786 12 H 1.074165 2.116354 2.709511 3.490243 3.265716 13 H 3.373539 2.132531 1.073881 2.554583 3.409730 14 H 2.703554 2.123300 1.074903 2.413645 3.246339 15 H 3.477581 3.253618 2.398870 1.074120 2.122463 16 H 4.099868 3.402509 2.567891 1.074387 2.128514 6 7 8 9 10 6 C 0.000000 7 H 2.560641 0.000000 8 H 3.321675 2.410247 0.000000 9 H 2.107492 3.721558 3.148484 0.000000 10 H 1.074067 2.986800 4.005759 3.041764 0.000000 11 H 1.074075 2.544856 3.724305 2.426607 1.807400 12 H 2.414830 1.806857 3.041561 4.039243 2.201348 13 H 4.094514 4.242689 2.435809 3.761177 4.418027 14 H 3.441110 3.758054 3.053629 4.036657 3.331188 15 H 2.715280 4.452334 4.003900 3.048790 2.563316 16 H 3.376861 4.938757 3.695645 2.425942 3.758078 11 12 13 14 15 11 H 0.000000 12 H 2.968493 0.000000 13 H 4.957020 3.761896 0.000000 14 H 4.423518 2.562079 1.808746 0.000000 15 H 3.767419 3.409125 2.945426 2.177459 0.000000 16 H 4.248344 4.464219 2.539382 2.987155 1.808442 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 1.095189 1.180257 -0.166492 2 6 0 1.389759 -0.032019 0.416287 3 6 0 1.035214 -1.227523 -0.187023 4 6 0 -1.093322 -1.185054 -0.166583 5 6 0 -1.391166 0.036787 0.408974 6 6 0 -1.029603 1.227806 -0.191053 7 1 0 1.317724 2.085733 0.366531 8 1 0 1.545565 -0.038945 1.481484 9 1 0 -1.601469 0.054955 1.463914 10 1 0 -1.053944 1.285800 -1.263276 11 1 0 -1.225533 2.156859 0.311051 12 1 0 1.147162 1.268277 -1.235782 13 1 0 1.218846 -2.155560 0.321156 14 1 0 1.055895 -1.292063 -1.259788 15 1 0 -1.121383 -1.276489 -1.236436 16 1 0 -1.319287 -2.090089 0.366484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5416425 3.7770471 2.3882871 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 229.0811453350 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999416 0.004001 -0.002133 0.033881 Ang= 3.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. 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) = -231.602616857 A.U. after 13 cycles NFock= 13 Conv=0.70D-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 0.005272238 -0.000041130 0.002040349 2 6 -0.005901499 0.001233056 -0.004239444 3 6 0.000248512 -0.001447686 0.002643515 4 6 0.000379643 0.000213778 0.001006915 5 6 -0.000627823 0.001158689 -0.000815029 6 6 -0.000040127 0.001731161 -0.000732899 7 1 0.000516083 0.000348942 0.000104574 8 1 -0.000461966 -0.001023302 -0.000823160 9 1 -0.000485821 -0.001507543 0.000266893 10 1 0.000870787 -0.001068398 0.000053392 11 1 -0.000159116 -0.000100873 0.000044664 12 1 0.000063068 0.000723592 -0.000216010 13 1 0.000020032 -0.000337921 0.000106896 14 1 -0.000128272 -0.000544435 0.000525623 15 1 0.000129826 0.000238127 0.000113125 16 1 0.000304436 0.000423943 -0.000079404 ------------------------------------------------------------------- Cartesian Forces: Max 0.005901499 RMS 0.001521238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005850742 RMS 0.000828677 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07287 -0.00095 0.00391 0.00974 0.01591 Eigenvalues --- 0.02852 0.03210 0.03495 0.04167 0.04811 Eigenvalues --- 0.05513 0.05842 0.06069 0.06469 0.07034 Eigenvalues --- 0.07290 0.07995 0.08280 0.08937 0.09407 Eigenvalues --- 0.09933 0.11365 0.14683 0.14888 0.15691 Eigenvalues --- 0.18947 0.20171 0.23036 0.27204 0.28285 Eigenvalues --- 0.33363 0.37188 0.37229 0.37230 0.37231 Eigenvalues --- 0.37231 0.37234 0.37243 0.37270 0.37329 Eigenvalues --- 0.37370 0.472661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D6 A5 1 0.64009 -0.44593 0.19537 0.18925 -0.17821 D42 R5 R10 A25 D17 1 0.15888 0.15334 0.14768 -0.13538 -0.13471 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00923 -0.06833 -0.00070 -0.07287 2 R2 -0.67099 0.64009 0.00144 -0.00095 3 R3 0.00081 0.00235 0.00051 0.00391 4 R4 0.00039 -0.01084 -0.00070 0.00974 5 R5 -0.01092 0.15334 0.00058 0.01591 6 R6 -0.00065 0.00000 -0.00048 0.02852 7 R7 0.53095 -0.44593 0.00012 0.03210 8 R8 -0.00245 0.00363 0.00024 0.03495 9 R9 -0.00197 -0.00073 0.00014 0.04167 10 R10 -0.01813 0.14768 0.00020 0.04811 11 R11 -0.00200 0.00187 0.00028 0.05513 12 R12 -0.00243 0.00095 -0.00021 0.05842 13 R13 0.01361 -0.07543 0.00042 0.06069 14 R14 -0.00068 -0.00013 0.00024 0.06469 15 R15 0.00039 0.00384 0.00004 0.07034 16 R16 0.00082 -0.00317 0.00050 0.07290 17 A1 0.13321 -0.10724 -0.00027 0.07995 18 A2 -0.01304 0.03796 0.00000 0.08280 19 A3 -0.05442 0.05845 -0.00048 0.08937 20 A4 -0.05094 0.07858 0.00114 0.09407 21 A5 -0.00405 -0.17821 0.00111 0.09933 22 A6 0.02304 0.01191 -0.00001 0.11365 23 A7 -0.00997 0.01005 0.00101 0.14683 24 A8 0.02804 0.00311 -0.00070 0.14888 25 A9 -0.02338 -0.01007 0.00009 0.15691 26 A10 -0.09216 0.09791 0.00057 0.18947 27 A11 0.07572 -0.07135 -0.00004 0.20171 28 A12 -0.03079 -0.02200 0.00129 0.23036 29 A13 0.13808 0.01336 -0.00015 0.27204 30 A14 -0.02687 0.06313 -0.00104 0.28285 31 A15 -0.05852 0.00597 0.00673 0.33363 32 A16 -0.09603 0.04606 0.00001 0.37188 33 A17 -0.02022 0.08779 -0.00012 0.37229 34 A18 0.13374 0.00571 -0.00005 0.37230 35 A19 -0.03553 -0.04302 0.00002 0.37231 36 A20 0.08041 -0.02789 -0.00004 0.37231 37 A21 -0.05838 0.00048 0.00015 0.37234 38 A22 -0.00892 0.03392 -0.00009 0.37243 39 A23 -0.02329 -0.00841 -0.00004 0.37270 40 A24 0.02798 -0.00598 0.00074 0.37329 41 A25 0.14763 -0.13538 -0.00154 0.37370 42 A26 -0.01655 0.03839 0.00036 0.47266 43 A27 -0.05124 -0.04390 0.000001000.00000 44 A28 -0.10628 0.03909 0.000001000.00000 45 A29 0.03274 0.02163 0.000001000.00000 46 A30 0.02471 0.01915 0.000001000.00000 47 D1 0.02830 -0.06190 0.000001000.00000 48 D2 0.04791 -0.06802 0.000001000.00000 49 D3 0.05152 -0.02057 0.000001000.00000 50 D4 0.07113 -0.02670 0.000001000.00000 51 D5 -0.02844 0.19537 0.000001000.00000 52 D6 -0.00883 0.18925 0.000001000.00000 53 D7 -0.01981 0.04307 0.000001000.00000 54 D8 0.06958 0.01509 0.000001000.00000 55 D9 0.05503 -0.00785 0.000001000.00000 56 D10 -0.03742 0.01067 0.000001000.00000 57 D11 0.05197 -0.01730 0.000001000.00000 58 D12 0.03742 -0.04024 0.000001000.00000 59 D13 -0.05337 0.02999 0.000001000.00000 60 D14 0.03602 0.00201 0.000001000.00000 61 D15 0.02147 -0.02093 0.000001000.00000 62 D16 0.10582 -0.08317 0.000001000.00000 63 D17 -0.03741 -0.13471 0.000001000.00000 64 D18 0.00828 0.04311 0.000001000.00000 65 D19 0.09745 -0.07409 0.000001000.00000 66 D20 -0.04578 -0.12563 0.000001000.00000 67 D21 -0.00009 0.05219 0.000001000.00000 68 D22 -0.01993 0.04137 0.000001000.00000 69 D23 -0.07805 0.02939 0.000001000.00000 70 D24 -0.12761 0.05079 0.000001000.00000 71 D25 0.08532 0.00675 0.000001000.00000 72 D26 0.02720 -0.00524 0.000001000.00000 73 D27 -0.02237 0.01617 0.000001000.00000 74 D28 0.03630 0.02847 0.000001000.00000 75 D29 -0.02182 0.01648 0.000001000.00000 76 D30 -0.07139 0.03789 0.000001000.00000 77 D31 -0.09821 0.09173 0.000001000.00000 78 D32 -0.09040 0.03150 0.000001000.00000 79 D33 -0.00498 -0.02598 0.000001000.00000 80 D34 0.00283 -0.08621 0.000001000.00000 81 D35 0.04028 0.11779 0.000001000.00000 82 D36 0.04809 0.05756 0.000001000.00000 83 D37 -0.00416 -0.04135 0.000001000.00000 84 D38 0.02684 -0.06223 0.000001000.00000 85 D39 -0.06112 0.09924 0.000001000.00000 86 D40 -0.02194 0.01829 0.000001000.00000 87 D41 0.00906 -0.00259 0.000001000.00000 88 D42 -0.07890 0.15888 0.000001000.00000 RFO step: Lambda0=6.676169701D-06 Lambda=-2.11050906D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09502872 RMS(Int)= 0.02067736 Iteration 2 RMS(Cart)= 0.01867460 RMS(Int)= 0.00263938 Iteration 3 RMS(Cart)= 0.00044241 RMS(Int)= 0.00259635 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00259635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60207 0.00585 0.00000 0.04282 0.04211 2.64419 R2 4.01655 0.00019 0.00000 -0.01606 -0.01673 3.99982 R3 2.02961 0.00021 0.00000 0.00156 0.00156 2.03117 R4 2.02988 0.00022 0.00000 0.00470 0.00470 2.03458 R5 2.61774 -0.00347 0.00000 -0.05103 -0.05116 2.56658 R6 2.03439 -0.00007 0.00000 0.00084 0.00084 2.03523 R7 4.02334 0.00082 0.00000 -0.06754 -0.06684 3.95649 R8 2.02934 0.00007 0.00000 0.00129 0.00129 2.03063 R9 2.03127 -0.00052 0.00000 -0.00218 -0.00218 2.02909 R10 2.61362 -0.00101 0.00000 -0.00901 -0.00859 2.60503 R11 2.02979 0.00001 0.00000 0.00265 0.00265 2.03244 R12 2.03030 -0.00026 0.00000 -0.00147 -0.00147 2.02883 R13 2.61116 0.00075 0.00000 -0.01763 -0.01724 2.59393 R14 2.03306 0.00035 0.00000 0.00468 0.00468 2.03774 R15 2.02969 0.00046 0.00000 0.00381 0.00381 2.03350 R16 2.02971 -0.00003 0.00000 0.00134 0.00134 2.03105 A1 1.81156 -0.00082 0.00000 -0.02942 -0.03336 1.77820 A2 2.08044 0.00055 0.00000 0.04323 0.04490 2.12535 A3 2.07500 0.00010 0.00000 -0.01939 -0.02086 2.05414 A4 1.76604 0.00003 0.00000 0.00374 0.00591 1.77195 A5 1.60584 -0.00010 0.00000 -0.01259 -0.01221 1.59363 A6 1.99866 -0.00018 0.00000 -0.00534 -0.00569 1.99297 A7 2.11850 0.00058 0.00000 -0.02496 -0.03190 2.08660 A8 2.04361 0.00066 0.00000 0.05436 0.05562 2.09924 A9 2.05152 -0.00105 0.00000 0.00792 0.00854 2.06005 A10 1.80748 -0.00030 0.00000 -0.00105 -0.00374 1.80375 A11 2.08973 -0.00010 0.00000 0.00560 0.00574 2.09547 A12 2.07322 -0.00017 0.00000 -0.02395 -0.02481 2.04841 A13 1.75550 0.00058 0.00000 0.06138 0.06213 1.81763 A14 1.60082 0.00018 0.00000 -0.00677 -0.00622 1.59460 A15 2.00105 0.00005 0.00000 -0.01009 -0.01073 1.99031 A16 1.80998 0.00036 0.00000 0.00790 0.00621 1.81619 A17 1.58565 0.00042 0.00000 0.04992 0.05028 1.63594 A18 1.77035 -0.00028 0.00000 -0.01270 -0.01179 1.75856 A19 2.07609 -0.00026 0.00000 -0.00727 -0.00714 2.06895 A20 2.08565 -0.00002 0.00000 -0.00929 -0.00989 2.07576 A21 2.00092 0.00002 0.00000 -0.00557 -0.00587 1.99506 A22 2.12282 0.00022 0.00000 -0.00106 -0.00946 2.11336 A23 2.05451 -0.00055 0.00000 -0.05005 -0.06363 1.99088 A24 2.05149 0.00025 0.00000 -0.03629 -0.05029 2.00121 A25 1.81036 0.00009 0.00000 0.00801 0.00518 1.81554 A26 1.60620 -0.00076 0.00000 -0.00675 -0.00673 1.59947 A27 1.76839 -0.00008 0.00000 0.00178 0.00363 1.77202 A28 2.06475 0.00069 0.00000 0.03233 0.03359 2.09834 A29 2.08845 -0.00025 0.00000 -0.02315 -0.02365 2.06479 A30 1.99966 -0.00004 0.00000 -0.00995 -0.01010 1.98956 D1 1.11392 0.00019 0.00000 0.11944 0.11935 1.23327 D2 -1.62596 -0.00010 0.00000 0.01404 0.01327 -1.61269 D3 3.05951 -0.00008 0.00000 0.12449 0.12411 -3.09957 D4 0.31963 -0.00037 0.00000 0.01909 0.01803 0.33765 D5 -0.63448 0.00077 0.00000 0.15902 0.15973 -0.47475 D6 2.90882 0.00049 0.00000 0.05362 0.05366 2.96248 D7 0.01880 0.00037 0.00000 -0.16439 -0.16245 -0.14365 D8 -2.07215 -0.00013 0.00000 -0.19759 -0.19649 -2.26864 D9 2.19415 0.00010 0.00000 -0.18598 -0.18497 2.00918 D10 -2.14716 0.00009 0.00000 -0.20192 -0.20091 -2.34808 D11 2.04508 -0.00042 0.00000 -0.23512 -0.23496 1.81012 D12 0.02819 -0.00019 0.00000 -0.22351 -0.22344 -0.19525 D13 2.12056 0.00029 0.00000 -0.19396 -0.19294 1.92762 D14 0.02962 -0.00022 0.00000 -0.22716 -0.22698 -0.19736 D15 -1.98727 0.00001 0.00000 -0.21555 -0.21546 -2.20273 D16 -1.13615 0.00010 0.00000 0.01350 0.01472 -1.12142 D17 -3.07021 -0.00036 0.00000 -0.06489 -0.06370 -3.13391 D18 0.60321 0.00007 0.00000 -0.00329 -0.00292 0.60029 D19 1.60200 0.00077 0.00000 0.12951 0.12912 1.73112 D20 -0.33206 0.00031 0.00000 0.05113 0.05069 -0.28137 D21 -2.94183 0.00074 0.00000 0.11273 0.11147 -2.83036 D22 0.02707 -0.00002 0.00000 -0.10961 -0.11155 -0.08448 D23 2.12370 -0.00010 0.00000 -0.10143 -0.10226 2.02144 D24 -2.14588 -0.00001 0.00000 -0.09705 -0.09803 -2.24391 D25 2.19717 0.00000 0.00000 -0.07810 -0.07892 2.11826 D26 -1.98938 -0.00009 0.00000 -0.06992 -0.06963 -2.05901 D27 0.02422 0.00000 0.00000 -0.06554 -0.06540 -0.04118 D28 -2.07059 0.00016 0.00000 -0.08243 -0.08329 -2.15388 D29 0.02603 0.00007 0.00000 -0.07425 -0.07399 -0.04796 D30 2.03964 0.00016 0.00000 -0.06987 -0.06977 1.96987 D31 1.10326 0.00056 0.00000 0.05608 0.05710 1.16036 D32 -1.68147 0.00076 0.00000 0.34041 0.33886 -1.34261 D33 -0.62051 -0.00007 0.00000 -0.00563 -0.00417 -0.62468 D34 2.87794 0.00013 0.00000 0.27870 0.27760 -3.12765 D35 3.05564 0.00045 0.00000 0.04126 0.04197 3.09761 D36 0.27090 0.00065 0.00000 0.32558 0.32374 0.59464 D37 -1.12764 0.00011 0.00000 0.09075 0.09142 -1.03622 D38 0.61694 -0.00050 0.00000 0.09854 0.09833 0.71527 D39 -3.07921 0.00026 0.00000 0.09419 0.09482 -2.98439 D40 1.65768 -0.00025 0.00000 -0.19581 -0.19442 1.46326 D41 -2.88092 -0.00086 0.00000 -0.18801 -0.18751 -3.06843 D42 -0.29389 -0.00009 0.00000 -0.19236 -0.19101 -0.48490 Item Value Threshold Converged? Maximum Force 0.005851 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.420806 0.001800 NO RMS Displacement 0.106099 0.001200 NO Predicted change in Energy=-1.895570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.225115 1.580722 0.355209 2 6 0 0.946115 1.089483 0.071087 3 6 0 0.419381 1.269323 -1.167806 4 6 0 0.235006 3.349510 -1.317311 5 6 0 0.604779 3.808911 -0.071303 6 6 0 1.893313 3.671007 0.381268 7 1 0 2.691628 1.425402 1.311000 8 1 0 0.277180 0.821499 0.871486 9 1 0 -0.153473 3.686182 0.685522 10 1 0 2.722138 3.842096 -0.283361 11 1 0 2.100749 3.908642 1.408721 12 1 0 2.917798 1.675995 -0.463506 13 1 0 -0.564939 0.901653 -1.392786 14 1 0 1.096717 1.243784 -2.000573 15 1 0 0.942769 3.424754 -2.123635 16 1 0 -0.791135 3.438491 -1.620222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399243 0.000000 3 C 2.382691 1.358177 0.000000 4 C 3.144275 2.746096 2.093686 0.000000 5 C 2.787871 2.744462 2.772399 1.378520 0.000000 6 C 2.116616 2.767248 3.215617 2.395520 1.372647 7 H 1.074847 2.167266 3.366296 4.079853 3.456417 8 H 2.153465 1.077000 2.092720 3.344167 3.149731 9 H 3.193705 2.886082 3.099063 2.067753 1.078328 10 H 2.401794 3.294961 3.564280 2.738160 2.128211 11 H 2.558235 3.327176 4.053577 3.350355 2.106738 12 H 1.076653 2.125399 2.627452 3.275211 3.170681 13 H 3.361699 2.112223 1.074562 2.576356 3.400986 14 H 2.633727 2.082850 1.073749 2.375599 3.247147 15 H 3.345075 3.204731 2.415248 1.075522 2.115155 16 H 4.056031 3.375855 2.524939 1.073610 2.117766 6 7 8 9 10 6 C 0.000000 7 H 2.558212 0.000000 8 H 3.312385 2.527337 0.000000 9 H 2.069332 3.687405 2.902836 0.000000 10 H 1.076083 2.895398 4.054072 3.038451 0.000000 11 H 1.074783 2.554441 3.625531 2.377818 1.803801 12 H 2.396516 1.806328 3.079810 3.846275 2.182368 13 H 4.106044 4.264974 2.417129 3.498896 4.547736 14 H 3.492727 3.680114 3.016403 3.839712 3.513123 15 H 2.690486 4.341962 4.023766 3.026789 2.593634 16 H 3.356529 4.977371 3.768096 2.405081 3.780632 11 12 13 14 15 11 H 0.000000 12 H 3.026139 0.000000 13 H 4.898603 3.686817 0.000000 14 H 4.442165 2.421924 1.802098 0.000000 15 H 3.748681 3.116878 3.028756 2.189857 0.000000 16 H 4.214087 4.266212 2.557037 2.919827 1.805557 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858398 1.320622 -0.244082 2 6 0 1.341874 0.195104 0.432188 3 6 0 1.220124 -1.032017 -0.137020 4 6 0 -0.851835 -1.317824 -0.230939 5 6 0 -1.371420 -0.217027 0.416050 6 6 0 -1.235712 1.043631 -0.109766 7 1 0 0.969925 2.312203 0.155447 8 1 0 1.554459 0.245030 1.486818 9 1 0 -1.303059 -0.265882 1.491100 10 1 0 -1.356108 1.205559 -1.166762 11 1 0 -1.524904 1.882567 0.496629 12 1 0 0.819651 1.279998 -1.319271 13 1 0 1.582179 -1.902712 0.378237 14 1 0 1.302486 -1.090605 -1.206002 15 1 0 -0.870993 -1.338490 -1.306092 16 1 0 -0.942210 -2.282599 0.231315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5976859 3.8525188 2.4470250 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 230.6717773362 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= 7.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996262 -0.003435 -0.007356 -0.085997 Ang= -9.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724617. 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) = -231.596688386 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0012 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 -0.015227165 -0.002474208 0.000525399 2 6 0.027469178 -0.007722107 0.021176697 3 6 -0.007474864 0.000820394 -0.022705867 4 6 -0.004535148 0.008068699 -0.010453749 5 6 -0.007820786 -0.020009310 0.004077465 6 6 0.014718439 0.005004642 0.005949851 7 1 -0.003470999 0.000397160 0.000607792 8 1 0.004069597 0.002262283 0.002349455 9 1 -0.002409354 0.013613048 0.000487025 10 1 -0.002035498 0.001463146 -0.000463266 11 1 0.001459399 -0.001196845 0.000127893 12 1 -0.001064269 -0.002779979 0.000994656 13 1 -0.001110031 0.002728517 0.000635567 14 1 -0.000970716 0.001103561 -0.002249402 15 1 -0.000659523 0.001669611 -0.000458555 16 1 -0.000938260 -0.002948612 -0.000600961 ------------------------------------------------------------------- Cartesian Forces: Max 0.027469178 RMS 0.008296498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028411229 RMS 0.004446366 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07300 -0.00246 0.00866 0.01558 0.01648 Eigenvalues --- 0.02965 0.03319 0.03540 0.04201 0.04835 Eigenvalues --- 0.05601 0.05792 0.06115 0.06510 0.07101 Eigenvalues --- 0.07327 0.07921 0.08206 0.08917 0.09390 Eigenvalues --- 0.09894 0.11407 0.13142 0.15317 0.15652 Eigenvalues --- 0.18777 0.20218 0.23175 0.27132 0.28398 Eigenvalues --- 0.34067 0.37188 0.37229 0.37230 0.37231 Eigenvalues --- 0.37231 0.37236 0.37244 0.37271 0.37338 Eigenvalues --- 0.37396 0.476501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D6 A5 1 0.63924 -0.44843 0.20373 0.19094 -0.18166 R5 R10 D42 D17 A25 1 0.15185 0.14834 0.14493 -0.13814 -0.13218 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00700 -0.06851 0.00415 -0.07300 2 R2 -0.69240 0.63924 -0.00151 -0.00246 3 R3 0.00046 0.00235 0.00193 0.00866 4 R4 0.00015 -0.01072 -0.00036 0.01558 5 R5 -0.01137 0.15185 -0.01091 0.01648 6 R6 -0.00091 -0.00007 0.00433 0.02965 7 R7 0.48894 -0.44843 -0.00354 0.03319 8 R8 -0.00272 0.00367 -0.00353 0.03540 9 R9 -0.00235 -0.00076 -0.00038 0.04201 10 R10 -0.01743 0.14834 -0.00130 0.04835 11 R11 -0.00224 0.00200 -0.00367 0.05601 12 R12 -0.00278 0.00093 -0.00298 0.05792 13 R13 0.01121 -0.07491 -0.00085 0.06115 14 R14 -0.00082 0.00012 0.00008 0.06510 15 R15 0.00012 0.00394 -0.00148 0.07101 16 R16 0.00046 -0.00308 -0.00065 0.07327 17 A1 0.14755 -0.10839 -0.00073 0.07921 18 A2 -0.06138 0.04091 0.00066 0.08206 19 A3 -0.00343 0.04914 -0.00088 0.08917 20 A4 -0.06165 0.07995 -0.00253 0.09390 21 A5 -0.00605 -0.18166 -0.00115 0.09894 22 A6 0.02512 0.00968 -0.00011 0.11407 23 A7 -0.03647 0.00262 -0.00014 0.13142 24 A8 0.03807 0.00784 0.00379 0.15317 25 A9 -0.00545 -0.00685 -0.00130 0.15652 26 A10 -0.07796 0.09806 -0.00087 0.18777 27 A11 0.07206 -0.07235 0.00544 0.20218 28 A12 -0.03630 -0.02746 -0.00260 0.23175 29 A13 0.12803 0.01537 0.00187 0.27132 30 A14 -0.02737 0.06424 0.01110 0.28398 31 A15 -0.05595 0.00138 -0.02712 0.34067 32 A16 -0.11111 0.04813 -0.00074 0.37188 33 A17 -0.01013 0.09051 -0.00004 0.37229 34 A18 0.13939 0.00412 -0.00019 0.37230 35 A19 -0.01977 -0.04328 -0.00021 0.37231 36 A20 0.06843 -0.03286 0.00034 0.37231 37 A21 -0.06060 -0.00202 -0.00144 0.37236 38 A22 0.00840 0.04319 0.00118 0.37244 39 A23 -0.05910 -0.01091 -0.00127 0.37271 40 A24 0.03404 -0.00416 -0.00261 0.37338 41 A25 0.12018 -0.13218 0.00617 0.37396 42 A26 -0.01314 0.03863 0.02346 0.47650 43 A27 -0.03403 -0.04531 0.000001000.00000 44 A28 0.01759 0.04227 0.000001000.00000 45 A29 -0.07924 0.01769 0.000001000.00000 46 A30 0.02330 0.01858 0.000001000.00000 47 D1 0.04102 -0.05444 0.000001000.00000 48 D2 0.05691 -0.06723 0.000001000.00000 49 D3 0.04454 -0.01506 0.000001000.00000 50 D4 0.06044 -0.02785 0.000001000.00000 51 D5 -0.03343 0.20373 0.000001000.00000 52 D6 -0.01753 0.19094 0.000001000.00000 53 D7 -0.05302 0.03540 0.000001000.00000 54 D8 -0.08998 0.00397 0.000001000.00000 55 D9 -0.10652 -0.01861 0.000001000.00000 56 D10 -0.02029 0.00172 0.000001000.00000 57 D11 -0.05726 -0.02971 0.000001000.00000 58 D12 -0.07379 -0.05229 0.000001000.00000 59 D13 -0.03726 0.02496 0.000001000.00000 60 D14 -0.07422 -0.00647 0.000001000.00000 61 D15 -0.09076 -0.02905 0.000001000.00000 62 D16 0.09852 -0.08357 0.000001000.00000 63 D17 -0.04454 -0.13814 0.000001000.00000 64 D18 0.01129 0.03773 0.000001000.00000 65 D19 0.09047 -0.06864 0.000001000.00000 66 D20 -0.05258 -0.12321 0.000001000.00000 67 D21 0.00324 0.05266 0.000001000.00000 68 D22 0.02130 0.02337 0.000001000.00000 69 D23 -0.02781 0.01835 0.000001000.00000 70 D24 -0.06996 0.03885 0.000001000.00000 71 D25 0.12660 -0.00388 0.000001000.00000 72 D26 0.07748 -0.00889 0.000001000.00000 73 D27 0.03534 0.01160 0.000001000.00000 74 D28 0.07897 0.01840 0.000001000.00000 75 D29 0.02986 0.01339 0.000001000.00000 76 D30 -0.01229 0.03388 0.000001000.00000 77 D31 -0.09261 0.09441 0.000001000.00000 78 D32 -0.07677 0.05268 0.000001000.00000 79 D33 -0.00516 -0.02726 0.000001000.00000 80 D34 0.01068 -0.06899 0.000001000.00000 81 D35 0.03658 0.11685 0.000001000.00000 82 D36 0.05242 0.07513 0.000001000.00000 83 D37 -0.00983 -0.03191 0.000001000.00000 84 D38 0.05724 -0.05417 0.000001000.00000 85 D39 -0.01116 0.10512 0.000001000.00000 86 D40 -0.05721 0.00790 0.000001000.00000 87 D41 0.00986 -0.01436 0.000001000.00000 88 D42 -0.05854 0.14493 0.000001000.00000 RFO step: Lambda0=2.353659602D-04 Lambda=-1.04791229D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09487685 RMS(Int)= 0.00769419 Iteration 2 RMS(Cart)= 0.00770237 RMS(Int)= 0.00163786 Iteration 3 RMS(Cart)= 0.00004906 RMS(Int)= 0.00163718 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00163718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64419 -0.01709 0.00000 -0.09046 -0.09059 2.55360 R2 3.99982 0.00266 0.00000 0.08405 0.08485 4.08467 R3 2.03117 -0.00102 0.00000 -0.00500 -0.00500 2.02617 R4 2.03458 -0.00169 0.00000 -0.00822 -0.00822 2.02636 R5 2.56658 0.02841 0.00000 0.08791 0.08667 2.65325 R6 2.03523 -0.00134 0.00000 -0.00338 -0.00338 2.03185 R7 3.95649 0.00302 0.00000 0.13825 0.13731 4.09380 R8 2.03063 -0.00005 0.00000 -0.00160 -0.00160 2.02903 R9 2.02909 0.00111 0.00000 0.00089 0.00089 2.02998 R10 2.60503 0.00960 0.00000 -0.00657 -0.00569 2.59933 R11 2.03244 0.00003 0.00000 -0.00206 -0.00206 2.03039 R12 2.02883 0.00082 0.00000 -0.00037 -0.00037 2.02846 R13 2.59393 0.01381 0.00000 0.02787 0.02862 2.62255 R14 2.03774 0.00049 0.00000 -0.00217 -0.00217 2.03557 R15 2.03350 -0.00105 0.00000 -0.00653 -0.00653 2.02698 R16 2.03105 0.00014 0.00000 -0.00241 -0.00241 2.02864 A1 1.77820 0.00354 0.00000 0.01577 0.01350 1.79170 A2 2.12535 -0.00167 0.00000 -0.00701 -0.00680 2.11854 A3 2.05414 -0.00086 0.00000 -0.00842 -0.00842 2.04572 A4 1.77195 -0.00037 0.00000 -0.03815 -0.03645 1.73550 A5 1.59363 -0.00087 0.00000 0.02111 0.02108 1.61471 A6 1.99297 0.00137 0.00000 0.01723 0.01735 2.01032 A7 2.08660 0.00253 0.00000 0.04600 0.04243 2.12902 A8 2.09924 -0.00581 0.00000 -0.05589 -0.05436 2.04488 A9 2.06005 0.00272 0.00000 -0.00190 -0.00094 2.05912 A10 1.80375 0.00005 0.00000 0.01375 0.00725 1.81099 A11 2.09547 0.00105 0.00000 -0.02138 -0.02022 2.07525 A12 2.04841 0.00066 0.00000 0.04313 0.04316 2.09157 A13 1.81763 -0.00239 0.00000 -0.02699 -0.02445 1.79318 A14 1.59460 -0.00027 0.00000 -0.03574 -0.03378 1.56082 A15 1.99031 -0.00026 0.00000 0.00762 0.00616 1.99647 A16 1.81619 -0.00262 0.00000 -0.04349 -0.04626 1.76993 A17 1.63594 -0.00066 0.00000 -0.00404 -0.00397 1.63197 A18 1.75856 0.00162 0.00000 -0.02319 -0.02070 1.73786 A19 2.06895 0.00110 0.00000 -0.00301 -0.00351 2.06544 A20 2.07576 0.00040 0.00000 0.03374 0.03276 2.10852 A21 1.99506 -0.00054 0.00000 0.00864 0.00778 2.00284 A22 2.11336 0.00276 0.00000 0.01092 0.00517 2.11853 A23 1.99088 0.00191 0.00000 0.05222 0.04629 2.03717 A24 2.00121 -0.00139 0.00000 0.04856 0.04197 2.04318 A25 1.81554 -0.00226 0.00000 -0.01118 -0.01236 1.80318 A26 1.59947 0.00215 0.00000 -0.04524 -0.04467 1.55480 A27 1.77202 -0.00036 0.00000 0.01043 0.01075 1.78276 A28 2.09834 -0.00105 0.00000 0.00506 0.00417 2.10251 A29 2.06479 0.00150 0.00000 0.00978 0.00995 2.07475 A30 1.98956 -0.00018 0.00000 0.00929 0.00902 1.99858 D1 1.23327 -0.00299 0.00000 -0.01245 -0.01414 1.21913 D2 -1.61269 -0.00129 0.00000 0.03331 0.03218 -1.58051 D3 -3.09957 -0.00160 0.00000 -0.05230 -0.05332 3.13029 D4 0.33765 0.00011 0.00000 -0.00654 -0.00700 0.33065 D5 -0.47475 -0.00372 0.00000 -0.04345 -0.04375 -0.51850 D6 2.96248 -0.00201 0.00000 0.00231 0.00256 2.96504 D7 -0.14365 0.00000 0.00000 -0.09541 -0.09532 -0.23897 D8 -2.26864 0.00086 0.00000 -0.08452 -0.08482 -2.35346 D9 2.00918 0.00058 0.00000 -0.08462 -0.08475 1.92443 D10 -2.34808 0.00055 0.00000 -0.07846 -0.07843 -2.42651 D11 1.81012 0.00141 0.00000 -0.06757 -0.06794 1.74219 D12 -0.19525 0.00113 0.00000 -0.06767 -0.06787 -0.26312 D13 1.92762 -0.00060 0.00000 -0.09655 -0.09630 1.83132 D14 -0.19736 0.00026 0.00000 -0.08565 -0.08581 -0.28317 D15 -2.20273 -0.00002 0.00000 -0.08575 -0.08574 -2.28847 D16 -1.12142 0.00053 0.00000 0.13034 0.13157 -0.98985 D17 -3.13391 0.00297 0.00000 0.16583 0.16762 -2.96629 D18 0.60029 0.00045 0.00000 0.10996 0.10965 0.70994 D19 1.73112 -0.00258 0.00000 0.07626 0.07602 1.80713 D20 -0.28137 -0.00014 0.00000 0.11175 0.11207 -0.16930 D21 -2.83036 -0.00266 0.00000 0.05587 0.05410 -2.77626 D22 -0.08448 -0.00078 0.00000 -0.18046 -0.18053 -0.26500 D23 2.02144 -0.00042 0.00000 -0.19472 -0.19487 1.82658 D24 -2.24391 -0.00088 0.00000 -0.19058 -0.19101 -2.43492 D25 2.11826 -0.00070 0.00000 -0.21099 -0.21135 1.90691 D26 -2.05901 -0.00034 0.00000 -0.22525 -0.22569 -2.28470 D27 -0.04118 -0.00080 0.00000 -0.22111 -0.22183 -0.26301 D28 -2.15388 -0.00139 0.00000 -0.21733 -0.21691 -2.37079 D29 -0.04796 -0.00104 0.00000 -0.23159 -0.23125 -0.27921 D30 1.96987 -0.00149 0.00000 -0.22745 -0.22740 1.74247 D31 1.16036 -0.00170 0.00000 0.09502 0.09438 1.25474 D32 -1.34261 -0.00637 0.00000 -0.10094 -0.10197 -1.44458 D33 -0.62468 0.00029 0.00000 0.12757 0.12793 -0.49674 D34 -3.12765 -0.00439 0.00000 -0.06840 -0.06842 3.08712 D35 3.09761 -0.00130 0.00000 0.05255 0.05140 -3.13417 D36 0.59464 -0.00597 0.00000 -0.14341 -0.14495 0.44969 D37 -1.03622 -0.00318 0.00000 0.00468 0.00430 -1.03193 D38 0.71527 -0.00240 0.00000 -0.05547 -0.05597 0.65930 D39 -2.98439 -0.00193 0.00000 -0.00533 -0.00531 -2.98970 D40 1.46326 0.00265 0.00000 0.20284 0.20269 1.66595 D41 -3.06843 0.00343 0.00000 0.14269 0.14242 -2.92601 D42 -0.48490 0.00390 0.00000 0.19284 0.19308 -0.29183 Item Value Threshold Converged? Maximum Force 0.028411 0.000450 NO RMS Force 0.004446 0.000300 NO Maximum Displacement 0.315760 0.001800 NO RMS Displacement 0.097932 0.001200 NO Predicted change in Energy=-8.071483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.257124 1.563247 0.313674 2 6 0 1.034236 1.042164 0.070687 3 6 0 0.375283 1.231364 -1.154595 4 6 0 0.278932 3.385733 -1.360657 5 6 0 0.570545 3.794866 -0.080190 6 6 0 1.852226 3.682733 0.440087 7 1 0 2.747215 1.421341 1.256695 8 1 0 0.442944 0.759434 0.923046 9 1 0 -0.245081 3.802649 0.623379 10 1 0 2.708561 3.865770 -0.179367 11 1 0 2.007144 3.880403 1.483807 12 1 0 2.911646 1.690364 -0.526131 13 1 0 -0.654250 0.938951 -1.240740 14 1 0 0.929624 1.179067 -2.073243 15 1 0 1.061218 3.416385 -2.096522 16 1 0 -0.714223 3.482981 -1.756142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351305 0.000000 3 C 2.409831 1.404041 0.000000 4 C 3.168293 2.848078 2.166346 0.000000 5 C 2.824854 2.795557 2.786399 1.375508 0.000000 6 C 2.161514 2.788937 3.276215 2.409594 1.387793 7 H 1.072202 2.117708 3.387694 4.098999 3.486943 8 H 2.075740 1.075210 2.131639 3.484200 3.199471 9 H 3.372220 3.092313 3.187091 2.093993 1.077180 10 H 2.397603 3.292210 3.651760 2.743898 2.141489 11 H 2.607857 3.316483 4.079405 3.364876 2.125375 12 H 1.072301 2.073891 2.653071 3.240662 3.179393 13 H 3.358876 2.140439 1.073715 2.621441 3.317115 14 H 2.758120 2.150843 1.074218 2.408434 3.308111 15 H 3.267010 3.214724 2.476298 1.074433 2.109408 16 H 4.098587 3.514541 2.572676 1.073416 2.134647 6 7 8 9 10 6 C 0.000000 7 H 2.565491 0.000000 8 H 3.281006 2.420559 0.000000 9 H 2.108714 3.876281 3.134380 0.000000 10 H 1.072630 2.835314 3.999707 3.061436 0.000000 11 H 1.073510 2.578037 3.535764 2.412240 1.805090 12 H 2.454685 1.810492 3.010188 3.968381 2.212211 13 H 4.078718 4.247335 2.432700 3.441384 4.582715 14 H 3.665565 3.801424 3.064425 3.941432 3.737614 15 H 2.670397 4.250512 4.069329 3.041953 2.567327 16 H 3.383783 5.030815 3.991841 2.446304 3.787901 11 12 13 14 15 11 H 0.000000 12 H 3.107128 0.000000 13 H 4.812309 3.713610 0.000000 14 H 4.594657 2.565812 1.805374 0.000000 15 H 3.732137 2.978147 3.132550 2.241305 0.000000 16 H 4.249830 4.227686 2.596406 2.847947 1.809000 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 1.012635 1.208199 -0.293514 2 6 0 1.398076 0.111806 0.395968 3 6 0 1.127275 -1.187697 -0.061512 4 6 0 -1.027108 -1.216154 -0.287079 5 6 0 -1.389744 -0.094454 0.421656 6 6 0 -1.136502 1.180613 -0.064185 7 1 0 1.215549 2.196294 0.069956 8 1 0 1.624973 0.242403 1.438820 9 1 0 -1.477096 -0.203594 1.489727 10 1 0 -1.233681 1.392927 -1.111092 11 1 0 -1.305863 2.023447 0.578756 12 1 0 0.947318 1.118838 -1.360087 13 1 0 1.307543 -2.017363 0.595772 14 1 0 1.228871 -1.418756 -1.105655 15 1 0 -0.981850 -1.150010 -1.358519 16 1 0 -1.233561 -2.198062 0.094310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5462083 3.7168276 2.3791946 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 228.6603342923 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= 7.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998564 0.005316 0.001878 0.053267 Ang= 6.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724505. 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) = -231.598891122 A.U. after 14 cycles NFock= 14 Conv=0.63D-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 0.020933874 0.003981179 0.000443781 2 6 -0.028846065 -0.007927566 -0.013511578 3 6 0.006325590 0.005599323 0.009702965 4 6 -0.002301106 -0.007764081 -0.004815429 5 6 0.009913298 -0.005093191 0.009644542 6 6 -0.006795788 0.002565107 -0.001388153 7 1 -0.000424324 0.000086165 0.001206567 8 1 -0.003314613 0.000930331 -0.000533704 9 1 0.000417383 0.004804737 -0.000377240 10 1 -0.000913481 0.000987207 -0.001909260 11 1 0.000602983 0.000000300 0.000486027 12 1 0.003904212 0.003144860 0.000206811 13 1 0.000125284 -0.001703044 -0.000162324 14 1 0.001462527 0.000396722 0.001081900 15 1 -0.000394018 0.001037203 -0.001069255 16 1 -0.000695753 -0.001045250 0.000994350 ------------------------------------------------------------------- Cartesian Forces: Max 0.028846065 RMS 0.006673545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024324698 RMS 0.003443838 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07209 -0.00527 0.00889 0.01207 0.01690 Eigenvalues --- 0.02963 0.03239 0.03535 0.04096 0.04764 Eigenvalues --- 0.05459 0.05880 0.06282 0.06458 0.07054 Eigenvalues --- 0.07364 0.07960 0.08204 0.08943 0.09428 Eigenvalues --- 0.09852 0.11238 0.14224 0.15209 0.15718 Eigenvalues --- 0.19028 0.20212 0.22988 0.27110 0.29035 Eigenvalues --- 0.36667 0.37190 0.37229 0.37231 0.37231 Eigenvalues --- 0.37232 0.37239 0.37246 0.37285 0.37348 Eigenvalues --- 0.38150 0.481981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 A5 R5 1 0.65342 -0.42776 0.19428 -0.17424 0.15990 R10 D2 A25 D21 D17 1 0.14376 -0.13733 -0.13105 0.13023 -0.11930 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02331 -0.09066 0.00165 -0.07209 2 R2 -0.68407 0.65342 -0.00220 -0.00527 3 R3 0.00024 0.00093 -0.00005 0.00889 4 R4 -0.00018 -0.01171 -0.00083 0.01207 5 R5 -0.02273 0.15990 0.00247 0.01690 6 R6 -0.00109 -0.00084 0.00052 0.02963 7 R7 0.48047 -0.42776 0.00039 0.03239 8 R8 -0.00290 0.00299 0.00001 0.03535 9 R9 -0.00243 -0.00060 -0.00043 0.04096 10 R10 -0.02353 0.14376 0.00050 0.04764 11 R11 -0.00242 0.00172 0.00040 0.05459 12 R12 -0.00291 0.00120 0.00183 0.05880 13 R13 0.04568 -0.07906 0.00004 0.06282 14 R14 -0.00096 0.00060 -0.00151 0.06458 15 R15 -0.00016 0.00216 -0.00044 0.07054 16 R16 0.00032 -0.00351 0.00090 0.07364 17 A1 0.08283 -0.10548 -0.00002 0.07960 18 A2 -0.04728 0.04929 -0.00116 0.08204 19 A3 -0.00307 0.03843 -0.00139 0.08943 20 A4 -0.06217 0.06767 -0.00057 0.09428 21 A5 0.04381 -0.17424 -0.00110 0.09852 22 A6 0.02100 0.01201 -0.00102 0.11238 23 A7 -0.04273 0.00184 -0.00281 0.14224 24 A8 0.06080 0.01223 -0.00071 0.15209 25 A9 -0.00229 0.00997 -0.00245 0.15718 26 A10 -0.09223 0.10272 0.00165 0.19028 27 A11 0.05566 -0.07201 -0.00352 0.20212 28 A12 -0.01347 -0.02059 0.00042 0.22988 29 A13 0.08074 0.01106 -0.00105 0.27110 30 A14 0.03974 0.05104 -0.00924 0.29035 31 A15 -0.05845 0.00987 0.01777 0.36667 32 A16 -0.12696 0.04045 0.00065 0.37190 33 A17 -0.01555 0.10076 0.00014 0.37229 34 A18 0.15844 -0.00867 0.00018 0.37231 35 A19 -0.04231 -0.03163 -0.00008 0.37231 36 A20 0.09224 -0.03394 -0.00008 0.37232 37 A21 -0.05992 0.00343 0.00025 0.37239 38 A22 -0.01126 0.04870 0.00065 0.37246 39 A23 -0.02939 -0.02081 0.00185 0.37285 40 A24 0.03024 -0.02041 0.00138 0.37348 41 A25 0.13461 -0.13105 0.02393 0.38150 42 A26 -0.00672 0.02880 0.00220 0.48198 43 A27 -0.05221 -0.04567 0.000001000.00000 44 A28 0.02557 0.05243 0.000001000.00000 45 A29 -0.08507 0.00431 0.000001000.00000 46 A30 0.02428 0.02068 0.000001000.00000 47 D1 0.11907 -0.05606 0.000001000.00000 48 D2 0.06654 -0.13733 0.000001000.00000 49 D3 0.07967 -0.02530 0.000001000.00000 50 D4 0.02714 -0.10658 0.000001000.00000 51 D5 0.02257 0.19428 0.000001000.00000 52 D6 -0.02997 0.11300 0.000001000.00000 53 D7 -0.05539 0.04278 0.000001000.00000 54 D8 -0.09680 -0.00288 0.000001000.00000 55 D9 -0.11587 -0.02697 0.000001000.00000 56 D10 -0.00961 0.00087 0.000001000.00000 57 D11 -0.05102 -0.04479 0.000001000.00000 58 D12 -0.07009 -0.06888 0.000001000.00000 59 D13 -0.03202 0.01577 0.000001000.00000 60 D14 -0.07344 -0.02990 0.000001000.00000 61 D15 -0.09251 -0.05398 0.000001000.00000 62 D16 -0.03519 -0.06922 0.000001000.00000 63 D17 -0.09889 -0.11930 0.000001000.00000 64 D18 -0.04822 0.04792 0.000001000.00000 65 D19 0.02942 0.01309 0.000001000.00000 66 D20 -0.03428 -0.03698 0.000001000.00000 67 D21 0.01638 0.13023 0.000001000.00000 68 D22 0.07517 0.01249 0.000001000.00000 69 D23 0.00346 0.01421 0.000001000.00000 70 D24 -0.03762 0.03829 0.000001000.00000 71 D25 0.13326 -0.01777 0.000001000.00000 72 D26 0.06155 -0.01605 0.000001000.00000 73 D27 0.02046 0.00803 0.000001000.00000 74 D28 0.09039 0.00592 0.000001000.00000 75 D29 0.01868 0.00764 0.000001000.00000 76 D30 -0.02240 0.03173 0.000001000.00000 77 D31 -0.11300 0.10434 0.000001000.00000 78 D32 -0.09464 0.09179 0.000001000.00000 79 D33 -0.00758 -0.02822 0.000001000.00000 80 D34 0.01078 -0.04078 0.000001000.00000 81 D35 0.03235 0.10779 0.000001000.00000 82 D36 0.05071 0.09524 0.000001000.00000 83 D37 -0.03456 -0.04150 0.000001000.00000 84 D38 0.04891 -0.07208 0.000001000.00000 85 D39 -0.02216 0.10368 0.000001000.00000 86 D40 -0.06736 -0.02892 0.000001000.00000 87 D41 0.01610 -0.05950 0.000001000.00000 88 D42 -0.05496 0.11627 0.000001000.00000 RFO step: Lambda0=3.780174314D-05 Lambda=-6.69229833D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09095869 RMS(Int)= 0.00353896 Iteration 2 RMS(Cart)= 0.00454016 RMS(Int)= 0.00099217 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00099217 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55360 0.02432 0.00000 0.01675 0.01705 2.57065 R2 4.08467 0.00118 0.00000 0.00221 0.00245 4.08712 R3 2.02617 0.00086 0.00000 0.00224 0.00224 2.02841 R4 2.02636 0.00259 0.00000 0.00142 0.00142 2.02777 R5 2.65325 -0.01371 0.00000 -0.01941 -0.01987 2.63339 R6 2.03185 0.00116 0.00000 0.00122 0.00122 2.03307 R7 4.09380 -0.00532 0.00000 -0.07581 -0.07611 4.01769 R8 2.02903 0.00036 0.00000 0.00116 0.00116 2.03019 R9 2.02998 -0.00019 0.00000 -0.00046 -0.00046 2.02952 R10 2.59933 0.00621 0.00000 -0.00114 -0.00077 2.59857 R11 2.03039 0.00048 0.00000 0.00021 0.00021 2.03060 R12 2.02846 0.00018 0.00000 0.00012 0.00012 2.02858 R13 2.62255 -0.00695 0.00000 -0.00100 -0.00111 2.62144 R14 2.03557 -0.00053 0.00000 -0.00085 -0.00085 2.03473 R15 2.02698 0.00054 0.00000 0.00297 0.00297 2.02994 R16 2.02864 0.00056 0.00000 0.00051 0.00051 2.02915 A1 1.79170 -0.00259 0.00000 -0.00348 -0.00586 1.78584 A2 2.11854 0.00086 0.00000 -0.01922 -0.01923 2.09932 A3 2.04572 0.00137 0.00000 0.01890 0.01944 2.06516 A4 1.73550 0.00020 0.00000 0.02262 0.02431 1.75981 A5 1.61471 -0.00021 0.00000 -0.00777 -0.00761 1.60710 A6 2.01032 -0.00095 0.00000 -0.00482 -0.00497 2.00535 A7 2.12902 -0.00147 0.00000 -0.00210 -0.00429 2.12473 A8 2.04488 0.00315 0.00000 -0.01140 -0.01195 2.03293 A9 2.05912 -0.00182 0.00000 -0.01166 -0.01250 2.04662 A10 1.81099 0.00163 0.00000 0.00291 -0.00109 1.80990 A11 2.07525 -0.00208 0.00000 0.00491 0.00560 2.08085 A12 2.09157 0.00072 0.00000 -0.01517 -0.01525 2.07632 A13 1.79318 0.00098 0.00000 -0.01683 -0.01507 1.77811 A14 1.56082 -0.00112 0.00000 0.03893 0.04028 1.60110 A15 1.99647 0.00068 0.00000 -0.00254 -0.00279 1.99368 A16 1.76993 0.00097 0.00000 0.03964 0.03692 1.80685 A17 1.63197 0.00123 0.00000 -0.02973 -0.02936 1.60261 A18 1.73786 -0.00195 0.00000 0.02879 0.03057 1.76844 A19 2.06544 -0.00143 0.00000 -0.00538 -0.00499 2.06045 A20 2.10852 0.00122 0.00000 -0.01255 -0.01338 2.09514 A21 2.00284 0.00006 0.00000 -0.00205 -0.00218 2.00066 A22 2.11853 0.00078 0.00000 -0.00076 -0.00371 2.11482 A23 2.03717 -0.00019 0.00000 0.01686 0.01701 2.05418 A24 2.04318 0.00005 0.00000 0.01469 0.01437 2.05755 A25 1.80318 0.00008 0.00000 0.00707 0.00402 1.80721 A26 1.55480 -0.00102 0.00000 0.01199 0.01328 1.56808 A27 1.78276 0.00154 0.00000 -0.00345 -0.00243 1.78033 A28 2.10251 0.00024 0.00000 -0.01863 -0.01893 2.08358 A29 2.07475 -0.00101 0.00000 0.00841 0.00931 2.08405 A30 1.99858 0.00054 0.00000 0.00187 0.00160 2.00018 D1 1.21913 0.00050 0.00000 -0.03292 -0.03440 1.18473 D2 -1.58051 0.00127 0.00000 0.05230 0.05156 -1.52895 D3 3.13029 -0.00075 0.00000 -0.01577 -0.01694 3.11336 D4 0.33065 0.00003 0.00000 0.06945 0.06903 0.39968 D5 -0.51850 0.00176 0.00000 -0.02784 -0.02819 -0.54669 D6 2.96504 0.00253 0.00000 0.05738 0.05777 3.02282 D7 -0.23897 0.00126 0.00000 0.12705 0.12647 -0.11250 D8 -2.35346 0.00128 0.00000 0.14226 0.14195 -2.21150 D9 1.92443 0.00084 0.00000 0.13787 0.13745 2.06188 D10 -2.42651 0.00119 0.00000 0.14033 0.14001 -2.28650 D11 1.74219 0.00121 0.00000 0.15553 0.15549 1.89768 D12 -0.26312 0.00077 0.00000 0.15114 0.15099 -0.11213 D13 1.83132 0.00218 0.00000 0.14392 0.14356 1.97488 D14 -0.28317 0.00220 0.00000 0.15912 0.15904 -0.12413 D15 -2.28847 0.00176 0.00000 0.15473 0.15454 -2.13394 D16 -0.98985 0.00049 0.00000 -0.10135 -0.10059 -1.09044 D17 -2.96629 -0.00083 0.00000 -0.08487 -0.08381 -3.05010 D18 0.70994 0.00038 0.00000 -0.05786 -0.05818 0.65176 D19 1.80713 0.00064 0.00000 -0.18717 -0.18708 1.62006 D20 -0.16930 -0.00068 0.00000 -0.17069 -0.17030 -0.33960 D21 -2.77626 0.00053 0.00000 -0.14368 -0.14467 -2.92093 D22 -0.26500 0.00264 0.00000 0.14823 0.14883 -0.11617 D23 1.82658 0.00166 0.00000 0.14208 0.14202 1.96859 D24 -2.43492 0.00170 0.00000 0.13783 0.13741 -2.29752 D25 1.90691 0.00147 0.00000 0.14741 0.14789 2.05481 D26 -2.28470 0.00049 0.00000 0.14126 0.14108 -2.14361 D27 -0.26301 0.00053 0.00000 0.13701 0.13647 -0.12654 D28 -2.37079 0.00199 0.00000 0.15274 0.15321 -2.21758 D29 -0.27921 0.00101 0.00000 0.14658 0.14640 -0.13282 D30 1.74247 0.00105 0.00000 0.14233 0.14179 1.88426 D31 1.25474 0.00205 0.00000 -0.07584 -0.07725 1.17750 D32 -1.44458 0.00046 0.00000 -0.15599 -0.15684 -1.60142 D33 -0.49674 0.00048 0.00000 -0.06244 -0.06258 -0.55933 D34 3.08712 -0.00111 0.00000 -0.14258 -0.14218 2.94494 D35 -3.13417 0.00081 0.00000 -0.01784 -0.01912 3.12990 D36 0.44969 -0.00078 0.00000 -0.09799 -0.09871 0.35098 D37 -1.03193 0.00181 0.00000 -0.03925 -0.03899 -1.07091 D38 0.65930 0.00070 0.00000 -0.02622 -0.02660 0.63270 D39 -2.98970 0.00033 0.00000 -0.04391 -0.04331 -3.03301 D40 1.66595 0.00334 0.00000 0.04166 0.04138 1.70733 D41 -2.92601 0.00224 0.00000 0.05468 0.05377 -2.87224 D42 -0.29183 0.00187 0.00000 0.03700 0.03706 -0.25477 Item Value Threshold Converged? Maximum Force 0.024325 0.000450 NO RMS Force 0.003444 0.000300 NO Maximum Displacement 0.254955 0.001800 NO RMS Displacement 0.090583 0.001200 NO Predicted change in Energy=-4.855831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.245684 1.539399 0.357797 2 6 0 1.019362 1.038900 0.047759 3 6 0 0.438031 1.244962 -1.201848 4 6 0 0.210225 3.356059 -1.309268 5 6 0 0.570442 3.782745 -0.052649 6 6 0 1.878168 3.670409 0.396315 7 1 0 2.660279 1.388529 1.336319 8 1 0 0.357287 0.845853 0.873504 9 1 0 -0.208231 3.882666 0.684259 10 1 0 2.687170 3.819450 -0.294487 11 1 0 2.108953 3.918477 1.415239 12 1 0 2.968750 1.638788 -0.428801 13 1 0 -0.566178 0.905054 -1.375657 14 1 0 1.063873 1.235320 -2.074574 15 1 0 0.938615 3.429055 -2.095888 16 1 0 -0.809288 3.441787 -1.634233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360327 0.000000 3 C 2.405575 1.393529 0.000000 4 C 3.197257 2.804542 2.126068 0.000000 5 C 2.829754 2.782140 2.789002 1.375103 0.000000 6 C 2.162811 2.789960 3.242053 2.406213 1.387204 7 H 1.073386 2.115476 3.376579 4.107685 3.468274 8 H 2.076777 1.075856 2.114922 3.329754 3.086832 9 H 3.408691 3.162139 3.306438 2.103942 1.076730 10 H 2.412264 3.260396 3.536937 2.716573 2.130815 11 H 2.607085 3.368854 4.097414 3.368148 2.130759 12 H 1.073051 2.094538 2.675302 3.366557 3.238816 13 H 3.363603 2.134938 1.074329 2.571894 3.365020 14 H 2.721318 2.131868 1.073975 2.410798 3.289534 15 H 3.361517 3.211632 2.412499 1.074547 2.106056 16 H 4.113407 3.456432 2.562968 1.073480 2.126338 6 7 8 9 10 6 C 0.000000 7 H 2.588877 0.000000 8 H 3.243286 2.410906 0.000000 9 H 2.116843 3.856715 3.094812 0.000000 10 H 1.074200 2.927393 3.954092 3.057006 0.000000 11 H 1.073782 2.590527 3.578104 2.430011 1.807569 12 H 2.449014 1.809263 3.023985 4.045627 2.202865 13 H 4.094129 4.242474 2.432081 3.638345 4.499657 14 H 3.563429 3.769109 3.056487 4.029622 3.532922 15 H 2.674339 4.348324 3.978463 3.041420 2.540650 16 H 3.376065 5.007789 3.793220 2.435374 3.763346 11 12 13 14 15 11 H 0.000000 12 H 3.055604 0.000000 13 H 4.901647 3.732374 0.000000 14 H 4.524414 2.549493 1.804059 0.000000 15 H 3.733261 3.178944 3.025511 2.197411 0.000000 16 H 4.247663 4.356311 2.561441 2.927650 1.807886 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 1.081081 1.188252 -0.224509 2 6 0 1.385465 0.029215 0.419288 3 6 0 1.068832 -1.215119 -0.122283 4 6 0 -1.054310 -1.191352 -0.231227 5 6 0 -1.396155 -0.023680 0.409548 6 6 0 -1.079695 1.212761 -0.133962 7 1 0 1.312562 2.134587 0.226071 8 1 0 1.493979 0.088362 1.488021 9 1 0 -1.596550 -0.072923 1.466319 10 1 0 -1.119891 1.346108 -1.199095 11 1 0 -1.269294 2.103141 0.435495 12 1 0 1.075101 1.188204 -1.297544 13 1 0 1.250601 -2.101117 0.457503 14 1 0 1.154267 -1.357500 -1.183344 15 1 0 -1.033403 -1.190836 -1.305570 16 1 0 -1.298679 -2.138485 0.211020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5551842 3.7513713 2.3860520 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 229.0434406057 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= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 -0.001741 0.007834 0.019986 Ang= -2.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724505. 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) = -231.601759824 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013762952 -0.001132939 0.001637793 2 6 -0.016219302 0.000906042 -0.005437028 3 6 -0.000180414 0.003578140 0.002836967 4 6 -0.001579547 -0.007431759 -0.009094898 5 6 0.012222545 0.001909664 0.012150814 6 6 -0.008399445 0.005171382 -0.001916353 7 1 -0.000420823 0.002232865 0.000825860 8 1 -0.001262942 -0.004093468 -0.000841225 9 1 0.000783453 -0.000145721 0.000189349 10 1 -0.000726072 -0.000977534 -0.000466074 11 1 0.000174706 -0.000150320 0.000237282 12 1 0.002080773 0.000875304 0.000066135 13 1 0.000041665 -0.000006875 0.000333915 14 1 0.000936915 -0.000736660 0.000254162 15 1 -0.000675797 0.000791175 -0.000922486 16 1 -0.000538666 -0.000789299 0.000145786 ------------------------------------------------------------------- Cartesian Forces: Max 0.016219302 RMS 0.004758231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015017681 RMS 0.002443163 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 17 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07102 0.00306 0.00655 0.01389 0.01579 Eigenvalues --- 0.02925 0.03245 0.03531 0.04125 0.04842 Eigenvalues --- 0.05529 0.05938 0.06167 0.06484 0.07061 Eigenvalues --- 0.07310 0.07964 0.08264 0.08961 0.09412 Eigenvalues --- 0.09930 0.11340 0.14632 0.14886 0.15719 Eigenvalues --- 0.19043 0.20227 0.23047 0.27200 0.30391 Eigenvalues --- 0.36971 0.37191 0.37229 0.37231 0.37231 Eigenvalues --- 0.37233 0.37239 0.37248 0.37309 0.37368 Eigenvalues --- 0.39084 0.486931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 A5 R5 1 0.64933 -0.43525 0.18642 -0.17620 0.16680 A25 D17 R10 D2 D6 1 -0.13423 -0.13229 0.13122 -0.12983 0.12594 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00441 -0.09779 0.00429 -0.07102 2 R2 -0.70161 0.64933 0.00197 0.00306 3 R3 0.00030 0.00122 -0.00103 0.00655 4 R4 -0.00015 -0.01297 0.00173 0.01389 5 R5 -0.01037 0.16680 0.00195 0.01579 6 R6 -0.00105 -0.00190 0.00106 0.02925 7 R7 0.48809 -0.43525 0.00042 0.03245 8 R8 -0.00283 0.00337 -0.00039 0.03531 9 R9 -0.00243 -0.00151 -0.00064 0.04125 10 R10 -0.01708 0.13122 0.00068 0.04842 11 R11 -0.00239 0.00144 -0.00032 0.05529 12 R12 -0.00289 0.00062 -0.00029 0.05938 13 R13 0.01245 -0.06195 -0.00002 0.06167 14 R14 -0.00099 0.00165 -0.00024 0.06484 15 R15 -0.00007 0.00362 0.00025 0.07061 16 R16 0.00032 -0.00365 -0.00061 0.07310 17 A1 0.14630 -0.10335 0.00023 0.07964 18 A2 -0.06220 0.04770 -0.00067 0.08264 19 A3 -0.00428 0.03804 0.00096 0.08961 20 A4 -0.05751 0.07589 0.00070 0.09412 21 A5 -0.00856 -0.17620 -0.00134 0.09930 22 A6 0.02622 0.01300 0.00026 0.11340 23 A7 -0.03749 0.00707 -0.00099 0.14632 24 A8 0.04586 0.00682 0.00207 0.14886 25 A9 -0.01658 0.00881 -0.00101 0.15719 26 A10 -0.07707 0.10456 0.00154 0.19043 27 A11 0.07071 -0.07019 -0.00216 0.20227 28 A12 -0.03427 -0.02712 0.00071 0.23047 29 A13 0.12724 0.01066 0.00015 0.27200 30 A14 -0.02156 0.05813 -0.01107 0.30391 31 A15 -0.05589 0.00559 -0.00597 0.36971 32 A16 -0.11375 0.04243 0.00026 0.37191 33 A17 -0.01100 0.09996 0.00003 0.37229 34 A18 0.14246 0.00100 0.00004 0.37231 35 A19 -0.02278 -0.03562 0.00008 0.37231 36 A20 0.06826 -0.03763 0.00030 0.37233 37 A21 -0.05831 0.00033 0.00009 0.37239 38 A22 0.01122 0.04145 0.00037 0.37248 39 A23 -0.03924 -0.02005 -0.00160 0.37309 40 A24 0.02074 -0.01587 0.00151 0.37368 41 A25 0.12479 -0.13423 0.01670 0.39084 42 A26 -0.01473 0.03239 0.00567 0.48693 43 A27 -0.03618 -0.04672 0.000001000.00000 44 A28 0.02065 0.05291 0.000001000.00000 45 A29 -0.08020 0.00839 0.000001000.00000 46 A30 0.02398 0.01915 0.000001000.00000 47 D1 0.03413 -0.06934 0.000001000.00000 48 D2 0.05818 -0.12983 0.000001000.00000 49 D3 0.03772 -0.02635 0.000001000.00000 50 D4 0.06178 -0.08684 0.000001000.00000 51 D5 -0.03954 0.18642 0.000001000.00000 52 D6 -0.01548 0.12594 0.000001000.00000 53 D7 -0.05011 0.05120 0.000001000.00000 54 D8 -0.08461 0.00575 0.000001000.00000 55 D9 -0.10229 -0.01695 0.000001000.00000 56 D10 -0.01531 0.00850 0.000001000.00000 57 D11 -0.04980 -0.03695 0.000001000.00000 58 D12 -0.06748 -0.05965 0.000001000.00000 59 D13 -0.03262 0.02561 0.000001000.00000 60 D14 -0.06711 -0.01984 0.000001000.00000 61 D15 -0.08479 -0.04254 0.000001000.00000 62 D16 0.09496 -0.07991 0.000001000.00000 63 D17 -0.04429 -0.13229 0.000001000.00000 64 D18 0.01093 0.04331 0.000001000.00000 65 D19 0.08514 -0.01944 0.000001000.00000 66 D20 -0.05411 -0.07182 0.000001000.00000 67 D21 0.00111 0.10377 0.000001000.00000 68 D22 0.02148 0.03212 0.000001000.00000 69 D23 -0.02511 0.03169 0.000001000.00000 70 D24 -0.06901 0.05587 0.000001000.00000 71 D25 0.12354 0.00283 0.000001000.00000 72 D26 0.07694 0.00240 0.000001000.00000 73 D27 0.03305 0.02658 0.000001000.00000 74 D28 0.07749 0.02435 0.000001000.00000 75 D29 0.03089 0.02392 0.000001000.00000 76 D30 -0.01300 0.04811 0.000001000.00000 77 D31 -0.09663 0.09242 0.000001000.00000 78 D32 -0.07815 0.07914 0.000001000.00000 79 D33 -0.01000 -0.03841 0.000001000.00000 80 D34 0.00849 -0.05170 0.000001000.00000 81 D35 0.03387 0.10573 0.000001000.00000 82 D36 0.05235 0.09244 0.000001000.00000 83 D37 -0.01220 -0.04861 0.000001000.00000 84 D38 0.05173 -0.07376 0.000001000.00000 85 D39 -0.01594 0.10081 0.000001000.00000 86 D40 -0.04273 -0.03610 0.000001000.00000 87 D41 0.02120 -0.06125 0.000001000.00000 88 D42 -0.04647 0.11332 0.000001000.00000 RFO step: Lambda0=2.586187110D-04 Lambda=-2.65672722D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04725883 RMS(Int)= 0.00108807 Iteration 2 RMS(Cart)= 0.00124303 RMS(Int)= 0.00024159 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00024159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57065 0.01502 0.00000 0.05498 0.05509 2.62573 R2 4.08712 0.00217 0.00000 -0.07905 -0.07902 4.00810 R3 2.02841 0.00028 0.00000 0.00062 0.00062 2.02902 R4 2.02777 0.00143 0.00000 0.00417 0.00417 2.03195 R5 2.63339 -0.00395 0.00000 -0.02480 -0.02480 2.60859 R6 2.03307 0.00087 0.00000 0.00164 0.00164 2.03471 R7 4.01769 -0.00380 0.00000 -0.00071 -0.00075 4.01694 R8 2.03019 -0.00009 0.00000 -0.00125 -0.00125 2.02894 R9 2.02952 0.00035 0.00000 0.00150 0.00150 2.03101 R10 2.59857 0.01097 0.00000 0.03164 0.03163 2.63019 R11 2.03060 0.00027 0.00000 0.00021 0.00021 2.03081 R12 2.02858 0.00040 0.00000 0.00189 0.00189 2.03047 R13 2.62144 -0.00843 0.00000 -0.03175 -0.03184 2.58960 R14 2.03473 -0.00045 0.00000 -0.00031 -0.00031 2.03441 R15 2.02994 -0.00038 0.00000 -0.00156 -0.00156 2.02838 R16 2.02915 0.00023 0.00000 0.00104 0.00104 2.03019 A1 1.78584 -0.00184 0.00000 0.01992 0.01959 1.80543 A2 2.09932 0.00123 0.00000 0.00002 0.00018 2.09950 A3 2.06516 0.00050 0.00000 -0.00481 -0.00517 2.05999 A4 1.75981 -0.00096 0.00000 -0.01474 -0.01448 1.74532 A5 1.60710 0.00044 0.00000 0.01564 0.01563 1.62273 A6 2.00535 -0.00055 0.00000 -0.00585 -0.00585 1.99950 A7 2.12473 -0.00021 0.00000 -0.00811 -0.00887 2.11587 A8 2.03293 0.00191 0.00000 0.01878 0.01908 2.05201 A9 2.04662 -0.00135 0.00000 -0.00139 -0.00125 2.04537 A10 1.80990 0.00047 0.00000 -0.00200 -0.00273 1.80717 A11 2.08085 -0.00138 0.00000 0.00689 0.00714 2.08799 A12 2.07632 0.00063 0.00000 -0.00773 -0.00783 2.06849 A13 1.77811 0.00096 0.00000 -0.01107 -0.01082 1.76729 A14 1.60110 -0.00067 0.00000 0.00495 0.00525 1.60635 A15 1.99368 0.00040 0.00000 0.00508 0.00503 1.99871 A16 1.80685 0.00013 0.00000 0.00697 0.00611 1.81296 A17 1.60261 0.00159 0.00000 0.00341 0.00343 1.60604 A18 1.76844 -0.00172 0.00000 -0.01398 -0.01358 1.75486 A19 2.06045 -0.00085 0.00000 0.01734 0.01751 2.07796 A20 2.09514 0.00114 0.00000 -0.01060 -0.01061 2.08453 A21 2.00066 -0.00032 0.00000 -0.00421 -0.00425 1.99641 A22 2.11482 0.00140 0.00000 0.01288 0.01237 2.12718 A23 2.05418 -0.00034 0.00000 -0.01037 -0.01097 2.04321 A24 2.05755 -0.00097 0.00000 -0.02166 -0.02217 2.03539 A25 1.80721 0.00020 0.00000 0.01335 0.01271 1.81992 A26 1.56808 -0.00122 0.00000 0.00932 0.00942 1.57750 A27 1.78033 0.00050 0.00000 0.00011 0.00051 1.78084 A28 2.08358 0.00042 0.00000 -0.00073 -0.00077 2.08280 A29 2.08405 -0.00050 0.00000 -0.00973 -0.00976 2.07430 A30 2.00018 0.00036 0.00000 -0.00071 -0.00082 1.99936 D1 1.18473 0.00062 0.00000 -0.02825 -0.02851 1.15621 D2 -1.52895 0.00002 0.00000 -0.05210 -0.05237 -1.58132 D3 3.11336 -0.00132 0.00000 -0.03252 -0.03261 3.08075 D4 0.39968 -0.00192 0.00000 -0.05637 -0.05647 0.34322 D5 -0.54669 0.00102 0.00000 -0.05677 -0.05672 -0.60342 D6 3.02282 0.00042 0.00000 -0.08062 -0.08058 2.94224 D7 -0.11250 0.00071 0.00000 0.05275 0.05285 -0.05965 D8 -2.21150 0.00058 0.00000 0.04909 0.04907 -2.16244 D9 2.06188 0.00045 0.00000 0.04763 0.04764 2.10951 D10 -2.28650 0.00045 0.00000 0.05095 0.05105 -2.23546 D11 1.89768 0.00032 0.00000 0.04729 0.04726 1.94494 D12 -0.11213 0.00019 0.00000 0.04584 0.04583 -0.06630 D13 1.97488 0.00104 0.00000 0.05532 0.05552 2.03040 D14 -0.12413 0.00092 0.00000 0.05166 0.05174 -0.07239 D15 -2.13394 0.00079 0.00000 0.05021 0.05031 -2.08363 D16 -1.09044 0.00082 0.00000 -0.01332 -0.01327 -1.10372 D17 -3.05010 -0.00003 0.00000 -0.00150 -0.00133 -3.05143 D18 0.65176 0.00052 0.00000 -0.01127 -0.01133 0.64043 D19 1.62006 0.00218 0.00000 0.01536 0.01522 1.63528 D20 -0.33960 0.00133 0.00000 0.02718 0.02716 -0.31243 D21 -2.92093 0.00189 0.00000 0.01741 0.01716 -2.90376 D22 -0.11617 0.00176 0.00000 0.08063 0.08033 -0.03584 D23 1.96859 0.00136 0.00000 0.10092 0.10076 2.06935 D24 -2.29752 0.00119 0.00000 0.09556 0.09543 -2.20209 D25 2.05481 0.00084 0.00000 0.08258 0.08242 2.13722 D26 -2.14361 0.00045 0.00000 0.10287 0.10284 -2.04077 D27 -0.12654 0.00027 0.00000 0.09752 0.09751 -0.02903 D28 -2.21758 0.00121 0.00000 0.08757 0.08742 -2.13016 D29 -0.13282 0.00082 0.00000 0.10786 0.10785 -0.02497 D30 1.88426 0.00064 0.00000 0.10251 0.10252 1.98677 D31 1.17750 0.00174 0.00000 -0.05125 -0.05155 1.12595 D32 -1.60142 0.00169 0.00000 0.01243 0.01243 -1.58898 D33 -0.55933 0.00007 0.00000 -0.06510 -0.06526 -0.62459 D34 2.94494 0.00001 0.00000 -0.00142 -0.00128 2.94366 D35 3.12990 0.00024 0.00000 -0.06899 -0.06933 3.06057 D36 0.35098 0.00018 0.00000 -0.00531 -0.00535 0.34563 D37 -1.07091 0.00096 0.00000 -0.00544 -0.00529 -1.07620 D38 0.63270 -0.00023 0.00000 0.01344 0.01337 0.64608 D39 -3.03301 0.00044 0.00000 -0.01023 -0.01003 -3.04304 D40 1.70733 0.00115 0.00000 -0.06696 -0.06680 1.64053 D41 -2.87224 -0.00005 0.00000 -0.04808 -0.04813 -2.92038 D42 -0.25477 0.00063 0.00000 -0.07175 -0.07154 -0.32631 Item Value Threshold Converged? Maximum Force 0.015018 0.000450 NO RMS Force 0.002443 0.000300 NO Maximum Displacement 0.143218 0.001800 NO RMS Displacement 0.047142 0.001200 NO Predicted change in Energy=-1.410983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.230874 1.564343 0.385765 2 6 0 0.992507 1.039823 0.036510 3 6 0 0.455088 1.247913 -1.217843 4 6 0 0.189530 3.355241 -1.302285 5 6 0 0.603388 3.794323 -0.048035 6 6 0 1.899967 3.659335 0.374500 7 1 0 2.609703 1.440783 1.382801 8 1 0 0.306492 0.808565 0.833528 9 1 0 -0.148868 3.865823 0.718771 10 1 0 2.698985 3.789034 -0.330397 11 1 0 2.146998 3.930567 1.384249 12 1 0 2.987639 1.623270 -0.375825 13 1 0 -0.538365 0.902629 -1.433700 14 1 0 1.117211 1.258898 -2.064362 15 1 0 0.862827 3.444918 -2.135064 16 1 0 -0.850835 3.411987 -1.564823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389479 0.000000 3 C 2.413525 1.380407 0.000000 4 C 3.197486 2.792545 2.125673 0.000000 5 C 2.794585 2.783133 2.806180 1.391839 0.000000 6 C 2.120995 2.792770 3.230819 2.414473 1.370356 7 H 1.073713 2.142099 3.382738 4.090486 3.407601 8 H 2.115405 1.076724 2.103148 3.325800 3.127308 9 H 3.327293 3.123218 3.311901 2.111842 1.076565 10 H 2.383541 3.256508 3.504273 2.725822 2.114541 11 H 2.569635 3.391998 4.102448 3.373447 2.110150 12 H 1.075260 2.119194 2.695126 3.418694 3.241230 13 H 3.378906 2.126949 1.073668 2.561720 3.403757 14 H 2.708627 2.115942 1.074767 2.415783 3.279934 15 H 3.429679 3.242998 2.415446 1.074659 2.131920 16 H 4.088461 3.404312 2.551283 1.074479 2.135788 6 7 8 9 10 6 C 0.000000 7 H 2.538182 0.000000 8 H 3.297994 2.450751 0.000000 9 H 2.087795 3.732489 3.093114 0.000000 10 H 1.073374 2.908144 3.995240 3.035938 0.000000 11 H 1.074330 2.532415 3.665741 2.391245 1.806857 12 H 2.427257 1.808010 3.052020 4.008099 2.185387 13 H 4.100546 4.258242 2.421354 3.683118 4.475382 14 H 3.510392 3.760790 3.042669 4.018065 3.451120 15 H 2.723885 4.409479 4.009041 3.056970 2.597444 16 H 3.374769 4.954741 3.724152 2.431774 3.777193 11 12 13 14 15 11 H 0.000000 12 H 3.021284 0.000000 13 H 4.931574 3.751150 0.000000 14 H 4.482320 2.546060 1.807096 0.000000 15 H 3.777633 3.305776 2.986384 2.201907 0.000000 16 H 4.237092 4.398535 2.532135 2.959483 1.806349 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963524 1.274781 -0.203189 2 6 0 1.382536 0.105666 0.419909 3 6 0 1.157673 -1.130380 -0.152063 4 6 0 -0.962309 -1.277686 -0.201659 5 6 0 -1.392931 -0.100024 0.402404 6 6 0 -1.151875 1.128863 -0.154019 7 1 0 1.096235 2.223984 0.280814 8 1 0 1.531264 0.134806 1.485914 9 1 0 -1.550871 -0.124886 1.467031 10 1 0 -1.191552 1.239998 -1.220886 11 1 0 -1.424434 2.009884 0.397067 12 1 0 0.991887 1.312946 -1.277397 13 1 0 1.417067 -2.020777 0.388928 14 1 0 1.227312 -1.221572 -1.220687 15 1 0 -0.970346 -1.347464 -1.274020 16 1 0 -1.106270 -2.214241 0.304941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5337564 3.7867890 2.3905799 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 229.1027815039 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= 7.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999327 0.000106 -0.002100 -0.036615 Ang= 4.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602177538 A.U. after 13 cycles NFock= 13 Conv=0.49D-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 -0.006155305 -0.005479204 -0.001695613 2 6 0.006105429 0.004158978 0.005508795 3 6 0.000724830 0.000902601 -0.002771584 4 6 0.000736251 0.002481362 0.005690596 5 6 -0.012852551 -0.006409332 -0.009004948 6 6 0.011119615 0.002037014 0.001837656 7 1 -0.000881535 -0.000972298 0.000251837 8 1 0.001006217 -0.000667096 0.000419075 9 1 -0.001340864 0.001743311 -0.001121271 10 1 0.000380783 0.000817214 -0.000578654 11 1 0.001153777 -0.000824606 0.000014866 12 1 -0.000101318 0.000903224 0.000556298 13 1 -0.000221923 -0.000292620 0.000110248 14 1 -0.000378434 0.000715827 -0.000218154 15 1 0.000489489 0.000473717 0.000689015 16 1 0.000215538 0.000411908 0.000311835 ------------------------------------------------------------------- Cartesian Forces: Max 0.012852551 RMS 0.003646482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011740198 RMS 0.001910541 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 18 19 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06640 -0.00255 0.01018 0.01640 0.01714 Eigenvalues --- 0.02955 0.03213 0.03485 0.04159 0.04877 Eigenvalues --- 0.05511 0.05942 0.06126 0.06496 0.07026 Eigenvalues --- 0.07290 0.07987 0.08295 0.08991 0.09435 Eigenvalues --- 0.10000 0.11362 0.14502 0.14938 0.15787 Eigenvalues --- 0.19119 0.20317 0.23096 0.27230 0.32433 Eigenvalues --- 0.37112 0.37192 0.37230 0.37231 0.37231 Eigenvalues --- 0.37236 0.37239 0.37249 0.37321 0.37393 Eigenvalues --- 0.40754 0.492601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 A5 R5 1 0.63406 -0.45263 0.17807 -0.16664 0.15848 D6 R10 D17 A25 D20 1 0.14694 0.14150 -0.13692 -0.13039 -0.10553 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00984 -0.08920 0.00101 -0.06640 2 R2 -0.70036 0.63406 0.00149 -0.00255 3 R3 0.00036 0.00106 0.00086 0.01018 4 R4 0.00003 -0.01242 0.00181 0.01640 5 R5 -0.00613 0.15848 0.00031 0.01714 6 R6 -0.00096 -0.00152 -0.00116 0.02955 7 R7 0.49065 -0.45263 0.00040 0.03213 8 R8 -0.00284 0.00299 0.00048 0.03485 9 R9 -0.00234 -0.00104 0.00016 0.04159 10 R10 -0.02083 0.14150 -0.00044 0.04877 11 R11 -0.00235 0.00195 0.00021 0.05511 12 R12 -0.00279 0.00101 -0.00010 0.05942 13 R13 0.00724 -0.08714 0.00010 0.06126 14 R14 -0.00097 0.00158 -0.00084 0.06496 15 R15 -0.00008 0.00278 0.00047 0.07026 16 R16 0.00040 -0.00359 0.00079 0.07290 17 A1 0.14686 -0.10374 -0.00001 0.07987 18 A2 -0.05895 0.05323 0.00027 0.08295 19 A3 -0.00973 0.03567 -0.00054 0.08991 20 A4 -0.05880 0.07153 0.00043 0.09435 21 A5 -0.00686 -0.16664 0.00044 0.10000 22 A6 0.02574 0.01169 -0.00020 0.11362 23 A7 -0.04187 0.00296 0.00142 0.14502 24 A8 0.04714 0.00488 0.00135 0.14938 25 A9 -0.01223 0.00319 -0.00218 0.15787 26 A10 -0.07899 0.10385 -0.00183 0.19119 27 A11 0.07369 -0.06941 0.00001 0.20317 28 A12 -0.03626 -0.03139 -0.00028 0.23096 29 A13 0.12678 0.01476 -0.00109 0.27230 30 A14 -0.02070 0.06626 0.01079 0.32433 31 A15 -0.05602 0.00459 0.00260 0.37112 32 A16 -0.11182 0.04542 -0.00021 0.37192 33 A17 -0.00831 0.10397 0.00005 0.37230 34 A18 0.14005 -0.00279 0.00000 0.37231 35 A19 -0.01987 -0.03285 -0.00011 0.37231 36 A20 0.06600 -0.04079 0.00067 0.37236 37 A21 -0.05851 -0.00055 0.00009 0.37239 38 A22 0.01220 0.03943 -0.00019 0.37249 39 A23 -0.04536 -0.01727 0.00115 0.37321 40 A24 0.02414 -0.02094 -0.00141 0.37393 41 A25 0.12576 -0.13039 -0.01299 0.40754 42 A26 -0.01628 0.02884 0.00076 0.49260 43 A27 -0.03392 -0.03910 0.000001000.00000 44 A28 0.02102 0.05641 0.000001000.00000 45 A29 -0.08288 0.00313 0.000001000.00000 46 A30 0.02381 0.02026 0.000001000.00000 47 D1 0.03581 -0.06793 0.000001000.00000 48 D2 0.05704 -0.09906 0.000001000.00000 49 D3 0.03898 -0.02723 0.000001000.00000 50 D4 0.06021 -0.05836 0.000001000.00000 51 D5 -0.03901 0.17807 0.000001000.00000 52 D6 -0.01779 0.14694 0.000001000.00000 53 D7 -0.04664 0.04478 0.000001000.00000 54 D8 -0.08352 -0.00219 0.000001000.00000 55 D9 -0.10045 -0.02570 0.000001000.00000 56 D10 -0.01353 -0.00368 0.000001000.00000 57 D11 -0.05041 -0.05065 0.000001000.00000 58 D12 -0.06734 -0.07415 0.000001000.00000 59 D13 -0.03005 0.01090 0.000001000.00000 60 D14 -0.06693 -0.03607 0.000001000.00000 61 D15 -0.08386 -0.05957 0.000001000.00000 62 D16 0.09319 -0.07866 0.000001000.00000 63 D17 -0.04489 -0.13692 0.000001000.00000 64 D18 0.00939 0.05104 0.000001000.00000 65 D19 0.08521 -0.04727 0.000001000.00000 66 D20 -0.05287 -0.10553 0.000001000.00000 67 D21 0.00141 0.08243 0.000001000.00000 68 D22 0.01968 0.03794 0.000001000.00000 69 D23 -0.02460 0.04406 0.000001000.00000 70 D24 -0.06866 0.06627 0.000001000.00000 71 D25 0.12345 0.00978 0.000001000.00000 72 D26 0.07916 0.01590 0.000001000.00000 73 D27 0.03511 0.03811 0.000001000.00000 74 D28 0.07795 0.03222 0.000001000.00000 75 D29 0.03367 0.03834 0.000001000.00000 76 D30 -0.01038 0.06055 0.000001000.00000 77 D31 -0.09532 0.08677 0.000001000.00000 78 D32 -0.07689 0.08933 0.000001000.00000 79 D33 -0.01022 -0.05380 0.000001000.00000 80 D34 0.00821 -0.05124 0.000001000.00000 81 D35 0.03252 0.09544 0.000001000.00000 82 D36 0.05095 0.09800 0.000001000.00000 83 D37 -0.01005 -0.04110 0.000001000.00000 84 D38 0.05405 -0.06640 0.000001000.00000 85 D39 -0.01421 0.09786 0.000001000.00000 86 D40 -0.04435 -0.04289 0.000001000.00000 87 D41 0.01975 -0.06818 0.000001000.00000 88 D42 -0.04851 0.09608 0.000001000.00000 RFO step: Lambda0=1.541846239D-05 Lambda=-3.50804145D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09668440 RMS(Int)= 0.00382500 Iteration 2 RMS(Cart)= 0.00513690 RMS(Int)= 0.00114274 Iteration 3 RMS(Cart)= 0.00000630 RMS(Int)= 0.00114273 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62573 -0.00751 0.00000 -0.01753 -0.01744 2.60830 R2 4.00810 0.00126 0.00000 -0.05655 -0.05662 3.95148 R3 2.02902 0.00003 0.00000 0.00158 0.00158 2.03060 R4 2.03195 -0.00042 0.00000 -0.00025 -0.00025 2.03169 R5 2.60859 0.00326 0.00000 0.00131 0.00096 2.60955 R6 2.03471 -0.00019 0.00000 -0.00092 -0.00092 2.03380 R7 4.01694 -0.00055 0.00000 -0.00746 -0.00734 4.00960 R8 2.02894 0.00028 0.00000 0.00096 0.00096 2.02990 R9 2.03101 -0.00005 0.00000 0.00002 0.00002 2.03103 R10 2.63019 -0.00822 0.00000 -0.04928 -0.04893 2.58127 R11 2.03081 -0.00019 0.00000 -0.00150 -0.00150 2.02931 R12 2.03047 -0.00026 0.00000 -0.00030 -0.00030 2.03017 R13 2.58960 0.01174 0.00000 0.07438 0.07421 2.66381 R14 2.03441 0.00025 0.00000 0.00153 0.00153 2.03594 R15 2.02838 0.00076 0.00000 0.00488 0.00488 2.03326 R16 2.03019 0.00007 0.00000 0.00065 0.00065 2.03084 A1 1.80543 0.00087 0.00000 0.01764 0.01430 1.81973 A2 2.09950 -0.00117 0.00000 -0.02121 -0.02145 2.07805 A3 2.05999 0.00070 0.00000 0.01102 0.01150 2.07149 A4 1.74532 0.00119 0.00000 0.03483 0.03732 1.78265 A5 1.62273 -0.00181 0.00000 -0.02108 -0.02089 1.60184 A6 1.99950 0.00033 0.00000 -0.00652 -0.00666 1.99284 A7 2.11587 -0.00018 0.00000 -0.01344 -0.01605 2.09982 A8 2.05201 -0.00026 0.00000 0.01604 0.01675 2.06877 A9 2.04537 0.00070 0.00000 0.01689 0.01712 2.06249 A10 1.80717 0.00102 0.00000 0.00016 -0.00447 1.80270 A11 2.08799 0.00012 0.00000 0.01855 0.01959 2.10758 A12 2.06849 -0.00016 0.00000 -0.01483 -0.01474 2.05375 A13 1.76729 -0.00095 0.00000 -0.00720 -0.00539 1.76190 A14 1.60635 -0.00011 0.00000 -0.00142 0.00006 1.60641 A15 1.99871 0.00004 0.00000 -0.00030 -0.00066 1.99805 A16 1.81296 -0.00046 0.00000 -0.00047 -0.00414 1.80882 A17 1.60604 -0.00015 0.00000 -0.00678 -0.00581 1.60024 A18 1.75486 0.00106 0.00000 0.02435 0.02614 1.78100 A19 2.07796 0.00002 0.00000 0.00676 0.00724 2.08520 A20 2.08453 -0.00054 0.00000 -0.01829 -0.01792 2.06661 A21 1.99641 0.00033 0.00000 0.00343 0.00311 1.99952 A22 2.12718 -0.00007 0.00000 0.00146 -0.00054 2.12664 A23 2.04321 -0.00098 0.00000 -0.01884 -0.01809 2.02512 A24 2.03539 0.00140 0.00000 0.01531 0.01612 2.05151 A25 1.81992 -0.00194 0.00000 -0.00751 -0.01087 1.80905 A26 1.57750 0.00184 0.00000 0.05149 0.05227 1.62977 A27 1.78084 -0.00070 0.00000 -0.02381 -0.02185 1.75899 A28 2.08280 -0.00038 0.00000 -0.01421 -0.01435 2.06845 A29 2.07430 0.00132 0.00000 0.01589 0.01652 2.09082 A30 1.99936 -0.00051 0.00000 -0.01251 -0.01253 1.98683 D1 1.15621 -0.00107 0.00000 -0.06268 -0.06468 1.09153 D2 -1.58132 -0.00196 0.00000 -0.12053 -0.12150 -1.70281 D3 3.08075 0.00049 0.00000 -0.01658 -0.01834 3.06240 D4 0.34322 -0.00040 0.00000 -0.07443 -0.07516 0.26806 D5 -0.60342 0.00031 0.00000 -0.05188 -0.05237 -0.65578 D6 2.94224 -0.00057 0.00000 -0.10974 -0.10918 2.83306 D7 -0.05965 -0.00037 0.00000 0.13559 0.13538 0.07573 D8 -2.16244 -0.00022 0.00000 0.13621 0.13632 -2.02611 D9 2.10951 -0.00006 0.00000 0.13934 0.13962 2.24913 D10 -2.23546 0.00009 0.00000 0.13778 0.13709 -2.09836 D11 1.94494 0.00025 0.00000 0.13839 0.13804 2.08298 D12 -0.06630 0.00041 0.00000 0.14152 0.14133 0.07503 D13 2.03040 -0.00002 0.00000 0.14416 0.14370 2.17410 D14 -0.07239 0.00014 0.00000 0.14478 0.14464 0.07225 D15 -2.08363 0.00030 0.00000 0.14791 0.14794 -1.93569 D16 -1.10372 -0.00143 0.00000 -0.08684 -0.08627 -1.18998 D17 -3.05143 -0.00101 0.00000 -0.08695 -0.08581 -3.13724 D18 0.64043 -0.00101 0.00000 -0.09347 -0.09371 0.54671 D19 1.63528 -0.00075 0.00000 -0.02935 -0.02969 1.60559 D20 -0.31243 -0.00034 0.00000 -0.02946 -0.02924 -0.34167 D21 -2.90376 -0.00034 0.00000 -0.03597 -0.03714 -2.94090 D22 -0.03584 -0.00053 0.00000 0.15518 0.15477 0.11893 D23 2.06935 -0.00064 0.00000 0.16008 0.15982 2.22917 D24 -2.20209 -0.00020 0.00000 0.16518 0.16506 -2.03703 D25 2.13722 -0.00040 0.00000 0.17267 0.17230 2.30952 D26 -2.04077 -0.00051 0.00000 0.17758 0.17735 -1.86343 D27 -0.02903 -0.00007 0.00000 0.18268 0.18259 0.15357 D28 -2.13016 -0.00051 0.00000 0.17106 0.17092 -1.95925 D29 -0.02497 -0.00062 0.00000 0.17596 0.17596 0.15099 D30 1.98677 -0.00019 0.00000 0.18106 0.18121 2.16798 D31 1.12595 -0.00029 0.00000 -0.07976 -0.08071 1.04524 D32 -1.58898 -0.00154 0.00000 -0.07781 -0.07795 -1.66693 D33 -0.62459 0.00016 0.00000 -0.07375 -0.07374 -0.69833 D34 2.94366 -0.00108 0.00000 -0.07180 -0.07098 2.87269 D35 3.06057 0.00045 0.00000 -0.05855 -0.05977 3.00080 D36 0.34563 -0.00080 0.00000 -0.05661 -0.05701 0.28863 D37 -1.07620 -0.00149 0.00000 -0.07556 -0.07410 -1.15030 D38 0.64608 -0.00060 0.00000 -0.02334 -0.02325 0.62283 D39 -3.04304 0.00009 0.00000 -0.04858 -0.04730 -3.09034 D40 1.64053 -0.00079 0.00000 -0.08532 -0.08481 1.55572 D41 -2.92038 0.00010 0.00000 -0.03311 -0.03396 -2.95434 D42 -0.32631 0.00078 0.00000 -0.05835 -0.05801 -0.38432 Item Value Threshold Converged? Maximum Force 0.011740 0.000450 NO RMS Force 0.001911 0.000300 NO Maximum Displacement 0.272156 0.001800 NO RMS Displacement 0.096708 0.001200 NO Predicted change in Energy=-2.402384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.188692 1.562449 0.449533 2 6 0 0.971974 1.052446 0.043843 3 6 0 0.516368 1.274977 -1.240616 4 6 0 0.122762 3.359806 -1.264089 5 6 0 0.599720 3.791194 -0.059005 6 6 0 1.952695 3.635054 0.304495 7 1 0 2.490494 1.440523 1.473594 8 1 0 0.254663 0.773952 0.796304 9 1 0 -0.123814 3.868901 0.735474 10 1 0 2.704181 3.731133 -0.459519 11 1 0 2.282714 3.943707 1.279558 12 1 0 3.003704 1.572524 -0.251575 13 1 0 -0.431214 0.884803 -1.562659 14 1 0 1.249284 1.365615 -2.021489 15 1 0 0.718808 3.494566 -2.147127 16 1 0 -0.937889 3.385802 -1.432934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380251 0.000000 3 C 2.394976 1.380917 0.000000 4 C 3.230334 2.784916 2.121789 0.000000 5 C 2.784016 2.765843 2.781096 1.365947 0.000000 6 C 2.091033 2.774818 3.165496 2.425876 1.409628 7 H 1.074547 2.121485 3.360285 4.096915 3.383717 8 H 2.117180 1.076240 2.113897 3.308966 3.155054 9 H 3.278592 3.100245 3.323131 2.078035 1.077375 10 H 2.407341 3.229440 3.380731 2.729275 2.143076 11 H 2.523524 3.406526 4.073497 3.387695 2.155801 12 H 1.075127 2.117943 2.693246 3.538275 3.276998 13 H 3.372244 2.139600 1.074179 2.553757 3.430876 14 H 2.650883 2.107266 1.074776 2.412365 3.186959 15 H 3.554754 3.290652 2.406100 1.073865 2.112444 16 H 4.079682 3.357528 2.570492 1.074320 2.101491 6 7 8 9 10 6 C 0.000000 7 H 2.544010 0.000000 8 H 3.363197 2.429399 0.000000 9 H 2.133616 3.643686 3.118598 0.000000 10 H 1.075955 3.004910 4.040068 3.073198 0.000000 11 H 1.074676 2.519277 3.793926 2.468401 1.802002 12 H 2.380728 1.804721 3.048442 4.003621 2.189189 13 H 4.090620 4.250181 2.459150 3.778988 4.375982 14 H 3.324957 3.709692 3.046193 3.968965 3.186245 15 H 2.748211 4.524111 4.034967 3.026470 2.616427 16 H 3.381754 4.897533 3.635030 2.366029 3.785692 11 12 13 14 15 11 H 0.000000 12 H 2.913195 0.000000 13 H 4.980010 3.740396 0.000000 14 H 4.314099 2.500679 1.807147 0.000000 15 H 3.793376 3.536681 2.911189 2.197640 0.000000 16 H 4.247488 4.496637 2.555102 3.035009 1.807359 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 1.209051 1.059767 -0.128967 2 6 0 1.363288 -0.195662 0.423482 3 6 0 0.881745 -1.310409 -0.234080 4 6 0 -1.223389 -1.065860 -0.131145 5 6 0 -1.376937 0.179600 0.408357 6 6 0 -0.862246 1.331311 -0.220697 7 1 0 1.525001 1.919630 0.432695 8 1 0 1.556086 -0.272438 1.479525 9 1 0 -1.523700 0.218020 1.474997 10 1 0 -0.872606 1.377480 -1.295611 11 1 0 -0.960735 2.289360 0.256136 12 1 0 1.304381 1.170158 -1.194154 13 1 0 0.994346 -2.290372 0.191189 14 1 0 0.870156 -1.289871 -1.308597 15 1 0 -1.322474 -1.197908 -1.192245 16 1 0 -1.519524 -1.916543 0.454352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5429942 3.8209595 2.4117728 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 229.5524941024 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= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994474 -0.003766 -0.002511 0.104886 Ang= -12.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. 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) = -231.601324935 A.U. after 13 cycles NFock= 13 Conv=0.69D-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 0.007105461 0.009003489 0.004368504 2 6 -0.008139016 -0.006137864 -0.011013384 3 6 0.002545323 -0.010233823 0.004357867 4 6 -0.003737190 0.007195043 -0.010037384 5 6 0.017794674 -0.000614391 0.014516294 6 6 -0.014482350 -0.001394750 -0.002734917 7 1 0.000512182 -0.000222743 -0.000053339 8 1 0.000121999 0.001259345 -0.000024722 9 1 0.003102449 0.001389453 0.002134213 10 1 -0.001696979 0.000951757 -0.000470386 11 1 -0.001840806 0.000690854 0.000023849 12 1 -0.000574062 -0.000573369 0.000062012 13 1 -0.000752763 0.001287018 0.001487078 14 1 -0.000769571 0.000826256 -0.000620138 15 1 0.000827613 -0.002690321 -0.000383400 16 1 -0.000016963 -0.000735953 -0.001612145 ------------------------------------------------------------------- Cartesian Forces: Max 0.017794674 RMS 0.005521383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017648616 RMS 0.002911925 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 19 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08070 0.00194 0.00899 0.01413 0.01636 Eigenvalues --- 0.02877 0.03309 0.03663 0.04239 0.04881 Eigenvalues --- 0.05628 0.06004 0.06073 0.06562 0.07107 Eigenvalues --- 0.07416 0.07887 0.08308 0.08825 0.09383 Eigenvalues --- 0.10010 0.11407 0.14506 0.15120 0.15765 Eigenvalues --- 0.19112 0.20625 0.23052 0.27218 0.33415 Eigenvalues --- 0.37188 0.37195 0.37229 0.37231 0.37231 Eigenvalues --- 0.37239 0.37247 0.37249 0.37323 0.37410 Eigenvalues --- 0.41664 0.497251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 R5 A5 1 0.64497 -0.46466 0.17667 0.16630 -0.15804 D6 D42 R10 A25 D39 1 0.14297 0.13510 0.13494 -0.12797 0.10905 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04012 -0.10075 -0.00493 -0.08070 2 R2 -0.68702 0.64497 -0.00110 0.00194 3 R3 0.00042 -0.00049 0.00188 0.00899 4 R4 0.00003 -0.00816 -0.00100 0.01413 5 R5 -0.02683 0.16630 0.00110 0.01636 6 R6 -0.00099 0.00083 0.00029 0.02877 7 R7 0.47720 -0.46466 0.00078 0.03309 8 R8 -0.00283 0.00276 -0.00101 0.03663 9 R9 -0.00236 0.00015 0.00063 0.04239 10 R10 -0.01582 0.13494 0.00094 0.04881 11 R11 -0.00242 0.00177 -0.00065 0.05628 12 R12 -0.00282 0.00243 -0.00113 0.06004 13 R13 -0.01158 -0.08696 0.00100 0.06073 14 R14 -0.00092 -0.00027 0.00004 0.06562 15 R15 0.00009 -0.00012 -0.00126 0.07107 16 R16 0.00043 -0.00176 0.00077 0.07416 17 A1 0.14053 -0.10677 0.00053 0.07887 18 A2 -0.09003 0.04197 0.00084 0.08308 19 A3 0.02154 0.05075 0.00034 0.08825 20 A4 -0.05194 0.05884 0.00088 0.09383 21 A5 -0.00587 -0.15804 -0.00067 0.10010 22 A6 0.02441 0.01977 -0.00098 0.11407 23 A7 -0.00228 0.00998 -0.00274 0.14506 24 A8 0.02205 0.00255 -0.00083 0.15120 25 A9 -0.02674 -0.00193 0.00195 0.15765 26 A10 -0.12983 0.09931 0.00365 0.19112 27 A11 0.08888 -0.07662 0.00414 0.20625 28 A12 -0.03977 -0.02434 -0.00001 0.23052 29 A13 0.15870 -0.00586 0.00028 0.27218 30 A14 -0.01735 0.08494 -0.01585 0.33415 31 A15 -0.05985 0.01130 0.00161 0.37188 32 A16 -0.09611 0.05493 -0.00287 0.37195 33 A17 0.04283 0.09008 -0.00029 0.37229 34 A18 0.07931 0.00220 0.00003 0.37231 35 A19 -0.01524 -0.04035 0.00016 0.37231 36 A20 0.06047 -0.03757 -0.00015 0.37239 37 A21 -0.06059 0.00022 -0.00241 0.37247 38 A22 -0.04556 0.02638 0.00082 0.37249 39 A23 -0.00781 -0.00665 -0.00153 0.37323 40 A24 0.07159 -0.00885 0.00255 0.37410 41 A25 0.08003 -0.12797 0.01929 0.41664 42 A26 0.04537 0.00714 -0.00342 0.49725 43 A27 -0.06071 -0.03201 0.000001000.00000 44 A28 -0.00823 0.05213 0.000001000.00000 45 A29 -0.04505 0.00714 0.000001000.00000 46 A30 0.01910 0.02909 0.000001000.00000 47 D1 0.03619 -0.05819 0.000001000.00000 48 D2 0.06385 -0.09188 0.000001000.00000 49 D3 0.02500 -0.03892 0.000001000.00000 50 D4 0.05266 -0.07261 0.000001000.00000 51 D5 -0.04895 0.17667 0.000001000.00000 52 D6 -0.02129 0.14297 0.000001000.00000 53 D7 0.04458 0.01627 0.000001000.00000 54 D8 0.02198 -0.01373 0.000001000.00000 55 D9 0.00089 -0.04044 0.000001000.00000 56 D10 0.10785 -0.01104 0.000001000.00000 57 D11 0.08525 -0.04104 0.000001000.00000 58 D12 0.06416 -0.06776 0.000001000.00000 59 D13 0.09118 0.00046 0.000001000.00000 60 D14 0.06858 -0.02954 0.000001000.00000 61 D15 0.04749 -0.05626 0.000001000.00000 62 D16 0.11777 -0.07721 0.000001000.00000 63 D17 -0.03085 -0.10514 0.000001000.00000 64 D18 0.01020 0.07140 0.000001000.00000 65 D19 0.09970 -0.04278 0.000001000.00000 66 D20 -0.04892 -0.07071 0.000001000.00000 67 D21 -0.00787 0.10584 0.000001000.00000 68 D22 -0.07235 0.02885 0.000001000.00000 69 D23 -0.09266 0.02363 0.000001000.00000 70 D24 -0.13373 0.04672 0.000001000.00000 71 D25 0.04107 -0.01798 0.000001000.00000 72 D26 0.02077 -0.02320 0.000001000.00000 73 D27 -0.02031 -0.00010 0.000001000.00000 74 D28 -0.00355 0.01249 0.000001000.00000 75 D29 -0.02386 0.00727 0.000001000.00000 76 D30 -0.06493 0.03037 0.000001000.00000 77 D31 0.03935 0.08277 0.000001000.00000 78 D32 -0.02517 0.05776 0.000001000.00000 79 D33 0.05245 -0.04519 0.000001000.00000 80 D34 -0.01207 -0.07020 0.000001000.00000 81 D35 0.10079 0.10488 0.000001000.00000 82 D36 0.03627 0.07986 0.000001000.00000 83 D37 -0.11821 -0.01809 0.000001000.00000 84 D38 -0.01865 -0.06819 0.000001000.00000 85 D39 -0.07732 0.10905 0.000001000.00000 86 D40 -0.07179 0.00796 0.000001000.00000 87 D41 0.02777 -0.04213 0.000001000.00000 88 D42 -0.03090 0.13510 0.000001000.00000 RFO step: Lambda0=3.001233249D-04 Lambda=-2.80806183D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03581053 RMS(Int)= 0.00063284 Iteration 2 RMS(Cart)= 0.00074997 RMS(Int)= 0.00017217 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60830 0.00940 0.00000 0.00963 0.00963 2.61793 R2 3.95148 -0.00163 0.00000 0.07294 0.07298 4.02447 R3 2.03060 0.00012 0.00000 -0.00052 -0.00052 2.03008 R4 2.03169 -0.00048 0.00000 -0.00247 -0.00247 2.02923 R5 2.60955 -0.00545 0.00000 0.00203 0.00196 2.61152 R6 2.03380 -0.00042 0.00000 -0.00065 -0.00065 2.03315 R7 4.00960 0.00612 0.00000 0.02154 0.02149 4.03109 R8 2.02990 -0.00025 0.00000 -0.00044 -0.00044 2.02946 R9 2.03103 0.00000 0.00000 -0.00055 -0.00055 2.03048 R10 2.58127 0.01251 0.00000 0.03491 0.03496 2.61623 R11 2.02931 0.00044 0.00000 0.00073 0.00073 2.03004 R12 2.03017 0.00025 0.00000 -0.00019 -0.00019 2.02998 R13 2.66381 -0.01765 0.00000 -0.05100 -0.05098 2.61283 R14 2.03594 -0.00041 0.00000 -0.00139 -0.00139 2.03455 R15 2.03326 -0.00077 0.00000 -0.00242 -0.00242 2.03084 R16 2.03084 -0.00035 0.00000 -0.00155 -0.00155 2.02930 A1 1.81973 -0.00022 0.00000 -0.00867 -0.00897 1.81075 A2 2.07805 0.00110 0.00000 0.00826 0.00815 2.08620 A3 2.07149 -0.00124 0.00000 0.00205 0.00195 2.07344 A4 1.78265 -0.00083 0.00000 -0.00985 -0.00959 1.77306 A5 1.60184 0.00143 0.00000 -0.01041 -0.01041 1.59143 A6 1.99284 -0.00011 0.00000 0.00552 0.00534 1.99818 A7 2.09982 0.00072 0.00000 0.01988 0.01961 2.11943 A8 2.06877 -0.00142 0.00000 -0.01513 -0.01498 2.05379 A9 2.06249 0.00034 0.00000 -0.00615 -0.00605 2.05645 A10 1.80270 -0.00122 0.00000 0.00196 0.00134 1.80404 A11 2.10758 -0.00051 0.00000 -0.01251 -0.01240 2.09518 A12 2.05375 0.00118 0.00000 0.01408 0.01410 2.06785 A13 1.76190 0.00132 0.00000 -0.00151 -0.00127 1.76063 A14 1.60641 -0.00178 0.00000 -0.01157 -0.01137 1.59504 A15 1.99805 0.00022 0.00000 0.00476 0.00469 2.00273 A16 1.80882 -0.00077 0.00000 -0.00472 -0.00516 1.80366 A17 1.60024 -0.00078 0.00000 -0.01178 -0.01170 1.58854 A18 1.78100 -0.00092 0.00000 -0.00953 -0.00927 1.77174 A19 2.08520 0.00044 0.00000 -0.00162 -0.00169 2.08351 A20 2.06661 0.00125 0.00000 0.01261 0.01259 2.07920 A21 1.99952 -0.00042 0.00000 0.00233 0.00215 2.00167 A22 2.12664 0.00055 0.00000 -0.00199 -0.00256 2.12409 A23 2.02512 0.00294 0.00000 0.02649 0.02627 2.05140 A24 2.05151 -0.00321 0.00000 -0.00485 -0.00531 2.04620 A25 1.80905 0.00271 0.00000 -0.00945 -0.00975 1.79930 A26 1.62977 -0.00106 0.00000 -0.01377 -0.01374 1.61603 A27 1.75899 0.00069 0.00000 0.00271 0.00283 1.76182 A28 2.06845 -0.00026 0.00000 0.00189 0.00174 2.07019 A29 2.09082 -0.00215 0.00000 -0.00406 -0.00402 2.08680 A30 1.98683 0.00116 0.00000 0.01389 0.01385 2.00068 D1 1.09153 0.00093 0.00000 0.00896 0.00874 1.10027 D2 -1.70281 0.00204 0.00000 0.01479 0.01469 -1.68812 D3 3.06240 0.00030 0.00000 -0.00533 -0.00555 3.05685 D4 0.26806 0.00141 0.00000 0.00050 0.00041 0.26846 D5 -0.65578 -0.00021 0.00000 0.02588 0.02584 -0.62994 D6 2.83306 0.00091 0.00000 0.03170 0.03180 2.86486 D7 0.07573 0.00138 0.00000 -0.02002 -0.02002 0.05571 D8 -2.02611 0.00143 0.00000 -0.01565 -0.01570 -2.04181 D9 2.24913 0.00038 0.00000 -0.02710 -0.02711 2.22202 D10 -2.09836 0.00062 0.00000 -0.02098 -0.02099 -2.11935 D11 2.08298 0.00067 0.00000 -0.01662 -0.01666 2.06632 D12 0.07503 -0.00038 0.00000 -0.02807 -0.02808 0.04696 D13 2.17410 0.00049 0.00000 -0.02271 -0.02271 2.15138 D14 0.07225 0.00053 0.00000 -0.01835 -0.01839 0.05387 D15 -1.93569 -0.00052 0.00000 -0.02979 -0.02980 -1.96549 D16 -1.18998 0.00323 0.00000 0.03714 0.03724 -1.15274 D17 -3.13724 0.00271 0.00000 0.04372 0.04387 -3.09338 D18 0.54671 0.00082 0.00000 0.02926 0.02921 0.57593 D19 1.60559 0.00178 0.00000 0.02955 0.02954 1.63513 D20 -0.34167 0.00126 0.00000 0.03613 0.03617 -0.30550 D21 -2.94090 -0.00063 0.00000 0.02168 0.02152 -2.91938 D22 0.11893 0.00044 0.00000 -0.06220 -0.06225 0.05668 D23 2.22917 0.00053 0.00000 -0.06828 -0.06831 2.16085 D24 -2.03703 -0.00023 0.00000 -0.07011 -0.07011 -2.10714 D25 2.30952 -0.00005 0.00000 -0.07587 -0.07593 2.23359 D26 -1.86343 0.00004 0.00000 -0.08195 -0.08200 -1.94542 D27 0.15357 -0.00072 0.00000 -0.08379 -0.08379 0.06978 D28 -1.95925 -0.00006 0.00000 -0.07385 -0.07387 -2.03311 D29 0.15099 0.00003 0.00000 -0.07994 -0.07994 0.07105 D30 2.16798 -0.00073 0.00000 -0.08177 -0.08173 2.08625 D31 1.04524 0.00094 0.00000 0.06101 0.06112 1.10636 D32 -1.66693 0.00099 0.00000 0.01180 0.01156 -1.65537 D33 -0.69833 0.00220 0.00000 0.07860 0.07884 -0.61949 D34 2.87269 0.00225 0.00000 0.02939 0.02928 2.90197 D35 3.00080 -0.00012 0.00000 0.05209 0.05213 3.05292 D36 0.28863 -0.00008 0.00000 0.00288 0.00257 0.29120 D37 -1.15030 0.00074 0.00000 -0.00987 -0.00956 -1.15986 D38 0.62283 0.00101 0.00000 -0.03134 -0.03116 0.59166 D39 -3.09034 -0.00100 0.00000 -0.00461 -0.00434 -3.09468 D40 1.55572 0.00214 0.00000 0.04734 0.04722 1.60293 D41 -2.95434 0.00242 0.00000 0.02587 0.02561 -2.92872 D42 -0.38432 0.00040 0.00000 0.05260 0.05244 -0.33189 Item Value Threshold Converged? Maximum Force 0.017649 0.000450 NO RMS Force 0.002912 0.000300 NO Maximum Displacement 0.117781 0.001800 NO RMS Displacement 0.035833 0.001200 NO Predicted change in Energy=-1.386270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.203931 1.551207 0.437125 2 6 0 0.981336 1.039049 0.034452 3 6 0 0.492340 1.258378 -1.239352 4 6 0 0.147104 3.363037 -1.279340 5 6 0 0.603925 3.785276 -0.042520 6 6 0 1.931485 3.660284 0.323106 7 1 0 2.519195 1.429148 1.456814 8 1 0 0.279424 0.760502 0.800796 9 1 0 -0.118880 3.877715 0.750045 10 1 0 2.686143 3.765871 -0.434698 11 1 0 2.240457 3.959273 1.307133 12 1 0 3.006649 1.594043 -0.274842 13 1 0 -0.477836 0.888625 -1.513939 14 1 0 1.192257 1.331362 -2.051328 15 1 0 0.781135 3.470005 -2.139906 16 1 0 -0.905523 3.403679 -1.489756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385348 0.000000 3 C 2.413684 1.381955 0.000000 4 C 3.234118 2.796947 2.133162 0.000000 5 C 2.789470 2.773108 2.798227 1.384448 0.000000 6 C 2.129655 2.803029 3.206488 2.416652 1.382650 7 H 1.074270 2.130799 3.377369 4.105276 3.386386 8 H 2.112154 1.075896 2.110786 3.334317 3.156857 9 H 3.302425 3.127391 3.345478 2.110461 1.076639 10 H 2.428444 3.249926 3.427501 2.705996 2.118918 11 H 2.560670 3.425319 4.103089 3.380454 2.128398 12 H 1.073820 2.122633 2.713798 3.509324 3.260147 13 H 3.381943 2.132915 1.073945 2.562871 3.424306 14 H 2.695221 2.116698 1.074484 2.411642 3.225390 15 H 3.513861 3.267637 2.405347 1.074249 2.128339 16 H 4.100394 3.387466 2.572750 1.074221 2.125686 6 7 8 9 10 6 C 0.000000 7 H 2.570733 0.000000 8 H 3.371384 2.427761 0.000000 9 H 2.105600 3.668031 3.142967 0.000000 10 H 1.074674 3.010974 4.043635 3.047012 0.000000 11 H 1.073857 2.549830 3.786049 2.425587 1.808319 12 H 2.404760 1.806498 3.047875 4.004308 2.201162 13 H 4.106295 4.254379 2.438823 3.766847 4.410677 14 H 3.407091 3.751985 3.048567 4.006331 3.282075 15 H 2.725057 4.485794 4.029994 3.054190 2.573776 16 H 3.376526 4.930492 3.692847 2.420791 3.760903 11 12 13 14 15 11 H 0.000000 12 H 2.946864 0.000000 13 H 4.977595 3.764919 0.000000 14 H 4.391344 2.552826 1.809424 0.000000 15 H 3.775061 3.456965 2.939450 2.179601 0.000000 16 H 4.245995 4.478380 2.551274 3.001757 1.808842 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 1.095260 1.186728 -0.154133 2 6 0 1.388198 -0.042578 0.413479 3 6 0 1.032075 -1.225576 -0.205789 4 6 0 -1.100065 -1.188154 -0.151424 5 6 0 -1.383616 0.042039 0.416837 6 6 0 -1.033440 1.227016 -0.203588 7 1 0 1.315572 2.086845 0.389289 8 1 0 1.590333 -0.069744 1.469867 9 1 0 -1.549383 0.072792 1.480193 10 1 0 -1.056262 1.272216 -1.277069 11 1 0 -1.231164 2.161056 0.287984 12 1 0 1.144153 1.288268 -1.222022 13 1 0 1.230590 -2.165149 0.274993 14 1 0 1.030124 -1.261359 -1.279675 15 1 0 -1.148297 -1.299254 -1.218824 16 1 0 -1.316133 -2.082531 0.402971 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5270207 3.7764239 2.3866585 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 228.9068044683 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998476 0.002928 -0.000824 -0.055109 Ang= 6.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. 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) = -231.602613958 A.U. after 13 cycles NFock= 13 Conv=0.69D-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 -0.001670596 0.000165448 -0.000736851 2 6 0.002255891 -0.001539814 -0.001315618 3 6 0.000998571 -0.001328069 0.001893066 4 6 0.000021385 0.001699292 0.003377578 5 6 0.000052431 0.000122275 -0.003102738 6 6 -0.001097005 0.000369652 0.000006046 7 1 -0.000167702 -0.000346752 -0.000148564 8 1 -0.000599143 0.001109543 0.000068420 9 1 -0.000165478 0.000031420 -0.000523170 10 1 0.000105849 -0.000447144 0.000194064 11 1 0.000069517 -0.000371740 0.000244302 12 1 0.000086279 0.000350315 -0.000426152 13 1 -0.000004518 0.000003949 0.000429629 14 1 -0.000328836 -0.000253261 -0.000130145 15 1 0.000289339 0.000493892 0.000652157 16 1 0.000154016 -0.000059008 -0.000482023 ------------------------------------------------------------------- Cartesian Forces: Max 0.003377578 RMS 0.001004101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003477446 RMS 0.000579734 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 18 19 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07731 -0.00135 0.00975 0.01535 0.01758 Eigenvalues --- 0.02781 0.03249 0.03671 0.04180 0.04857 Eigenvalues --- 0.05562 0.06003 0.06076 0.06545 0.07040 Eigenvalues --- 0.07334 0.07889 0.08333 0.08806 0.09382 Eigenvalues --- 0.10039 0.11331 0.14840 0.15154 0.15508 Eigenvalues --- 0.19135 0.20345 0.23004 0.27225 0.33986 Eigenvalues --- 0.37190 0.37209 0.37231 0.37231 0.37233 Eigenvalues --- 0.37237 0.37249 0.37281 0.37326 0.37442 Eigenvalues --- 0.42128 0.500331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D6 R5 1 0.63864 -0.46612 0.17474 0.16710 0.15859 A5 D42 A25 R10 D39 1 -0.15586 0.14803 -0.12567 0.12001 0.11246 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00838 -0.10578 -0.00124 -0.07731 2 R2 -0.70309 0.63864 -0.00127 -0.00135 3 R3 0.00037 -0.00057 0.00000 0.00975 4 R4 -0.00008 -0.00706 -0.00055 0.01535 5 R5 -0.02021 0.15859 -0.00055 0.01758 6 R6 -0.00103 0.00124 -0.00053 0.02781 7 R7 0.49028 -0.46612 -0.00028 0.03249 8 R8 -0.00284 0.00283 0.00000 0.03671 9 R9 -0.00238 -0.00040 0.00005 0.04180 10 R10 -0.00744 0.12001 0.00024 0.04857 11 R11 -0.00240 0.00105 0.00052 0.05562 12 R12 -0.00283 0.00217 0.00026 0.06003 13 R13 0.00957 -0.08252 0.00010 0.06076 14 R14 -0.00098 -0.00069 -0.00050 0.06545 15 R15 -0.00002 0.00037 0.00060 0.07040 16 R16 0.00034 -0.00110 -0.00053 0.07334 17 A1 0.12701 -0.10583 0.00024 0.07889 18 A2 -0.08193 0.03844 -0.00026 0.08333 19 A3 0.01932 0.04740 0.00031 0.08806 20 A4 -0.03587 0.05905 -0.00026 0.09382 21 A5 -0.01504 -0.15586 0.00101 0.10039 22 A6 0.02412 0.01892 -0.00002 0.11331 23 A7 0.01269 0.00406 -0.00113 0.14840 24 A8 0.01942 0.00291 -0.00001 0.15154 25 A9 -0.03907 -0.00430 0.00043 0.15508 26 A10 -0.11235 0.10163 0.00026 0.19135 27 A11 0.06615 -0.07586 0.00106 0.20345 28 A12 -0.02141 -0.02773 0.00008 0.23004 29 A13 0.14181 -0.00600 0.00019 0.27225 30 A14 -0.01050 0.09215 0.00126 0.33986 31 A15 -0.05737 0.01114 -0.00005 0.37190 32 A16 -0.07873 0.05814 -0.00023 0.37209 33 A17 -0.01959 0.09501 0.00000 0.37231 34 A18 0.12691 0.00490 0.00006 0.37231 35 A19 -0.03694 -0.04152 -0.00016 0.37233 36 A20 0.07326 -0.03883 -0.00014 0.37237 37 A21 -0.05479 0.00110 0.00000 0.37249 38 A22 -0.04064 0.02987 0.00071 0.37281 39 A23 -0.01101 -0.01011 0.00011 0.37326 40 A24 0.04546 -0.00686 -0.00032 0.37442 41 A25 0.14524 -0.12567 -0.00143 0.42128 42 A26 -0.00820 0.00006 -0.00397 0.50033 43 A27 -0.05606 -0.03176 0.000001000.00000 44 A28 -0.00760 0.05410 0.000001000.00000 45 A29 -0.06120 0.00542 0.000001000.00000 46 A30 0.02586 0.02715 0.000001000.00000 47 D1 0.01207 -0.05783 0.000001000.00000 48 D2 0.04203 -0.06547 0.000001000.00000 49 D3 0.01698 -0.04017 0.000001000.00000 50 D4 0.04694 -0.04782 0.000001000.00000 51 D5 -0.05225 0.17474 0.000001000.00000 52 D6 -0.02229 0.16710 0.000001000.00000 53 D7 0.04601 0.01736 0.000001000.00000 54 D8 0.02912 -0.01555 0.000001000.00000 55 D9 0.01249 -0.03893 0.000001000.00000 56 D10 0.09969 -0.00702 0.000001000.00000 57 D11 0.08280 -0.03993 0.000001000.00000 58 D12 0.06617 -0.06332 0.000001000.00000 59 D13 0.08275 0.00333 0.000001000.00000 60 D14 0.06586 -0.02957 0.000001000.00000 61 D15 0.04923 -0.05296 0.000001000.00000 62 D16 0.09651 -0.07838 0.000001000.00000 63 D17 -0.03248 -0.10695 0.000001000.00000 64 D18 0.01112 0.08131 0.000001000.00000 65 D19 0.07788 -0.06932 0.000001000.00000 66 D20 -0.05111 -0.09789 0.000001000.00000 67 D21 -0.00751 0.09037 0.000001000.00000 68 D22 -0.01950 0.03512 0.000001000.00000 69 D23 -0.07617 0.02843 0.000001000.00000 70 D24 -0.12223 0.05237 0.000001000.00000 71 D25 0.06854 -0.01054 0.000001000.00000 72 D26 0.01187 -0.01722 0.000001000.00000 73 D27 -0.03419 0.00671 0.000001000.00000 74 D28 0.02419 0.02086 0.000001000.00000 75 D29 -0.03248 0.01418 0.000001000.00000 76 D30 -0.07854 0.03811 0.000001000.00000 77 D31 -0.09241 0.07452 0.000001000.00000 78 D32 -0.08417 0.03813 0.000001000.00000 79 D33 -0.00914 -0.06054 0.000001000.00000 80 D34 -0.00090 -0.09692 0.000001000.00000 81 D35 0.04512 0.10242 0.000001000.00000 82 D36 0.05336 0.06604 0.000001000.00000 83 D37 -0.03500 -0.01184 0.000001000.00000 84 D38 0.03942 -0.06862 0.000001000.00000 85 D39 -0.03805 0.11246 0.000001000.00000 86 D40 -0.05482 0.02374 0.000001000.00000 87 D41 0.01960 -0.03305 0.000001000.00000 88 D42 -0.05787 0.14803 0.000001000.00000 RFO step: Lambda0=1.998821971D-05 Lambda=-2.15013513D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11099404 RMS(Int)= 0.01146611 Iteration 2 RMS(Cart)= 0.01120715 RMS(Int)= 0.00167967 Iteration 3 RMS(Cart)= 0.00010763 RMS(Int)= 0.00167631 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00167631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61793 -0.00190 0.00000 -0.03189 -0.03123 2.58670 R2 4.02447 0.00008 0.00000 0.04741 0.04749 4.07195 R3 2.03008 -0.00015 0.00000 -0.00262 -0.00262 2.02746 R4 2.02923 0.00036 0.00000 0.00419 0.00419 2.03342 R5 2.61152 -0.00218 0.00000 -0.01399 -0.01438 2.59714 R6 2.03315 0.00015 0.00000 0.00320 0.00320 2.03635 R7 4.03109 0.00180 0.00000 0.06659 0.06639 4.09748 R8 2.02946 -0.00011 0.00000 -0.00048 -0.00048 2.02898 R9 2.03048 -0.00013 0.00000 -0.00119 -0.00119 2.02929 R10 2.61623 -0.00348 0.00000 -0.04415 -0.04370 2.57252 R11 2.03004 -0.00030 0.00000 -0.00193 -0.00193 2.02811 R12 2.02998 -0.00006 0.00000 -0.00186 -0.00186 2.02812 R13 2.61283 -0.00064 0.00000 0.01302 0.01252 2.62535 R14 2.03455 -0.00027 0.00000 -0.00214 -0.00214 2.03242 R15 2.03084 -0.00011 0.00000 -0.00184 -0.00184 2.02900 R16 2.02930 0.00014 0.00000 0.00147 0.00147 2.03077 A1 1.81075 0.00034 0.00000 -0.01141 -0.01565 1.79511 A2 2.08620 -0.00038 0.00000 0.00214 0.00180 2.08800 A3 2.07344 0.00016 0.00000 0.00760 0.00813 2.08157 A4 1.77306 0.00003 0.00000 -0.03234 -0.02950 1.74356 A5 1.59143 -0.00023 0.00000 0.00641 0.00658 1.59801 A6 1.99818 0.00016 0.00000 0.01071 0.01033 2.00851 A7 2.11943 -0.00029 0.00000 0.01803 0.01526 2.13468 A8 2.05379 0.00021 0.00000 -0.00434 -0.00295 2.05084 A9 2.05645 -0.00012 0.00000 -0.01978 -0.01905 2.03740 A10 1.80404 0.00007 0.00000 0.00417 -0.00251 1.80153 A11 2.09518 0.00000 0.00000 -0.02475 -0.02326 2.07192 A12 2.06785 -0.00009 0.00000 0.02647 0.02657 2.09442 A13 1.76063 0.00000 0.00000 0.01753 0.02012 1.78075 A14 1.59504 0.00008 0.00000 -0.01537 -0.01298 1.58206 A15 2.00273 0.00001 0.00000 -0.00411 -0.00453 1.99820 A16 1.80366 0.00015 0.00000 -0.00062 -0.00574 1.79792 A17 1.58854 0.00003 0.00000 0.02118 0.02178 1.61031 A18 1.77174 0.00008 0.00000 -0.02417 -0.02085 1.75089 A19 2.08351 -0.00034 0.00000 -0.03656 -0.03587 2.04764 A20 2.07920 0.00013 0.00000 0.03544 0.03598 2.11519 A21 2.00167 0.00006 0.00000 0.00123 0.00104 2.00271 A22 2.12409 -0.00012 0.00000 -0.00501 -0.00831 2.11578 A23 2.05140 -0.00039 0.00000 -0.01827 -0.01683 2.03457 A24 2.04620 0.00042 0.00000 0.01219 0.01288 2.05908 A25 1.79930 0.00029 0.00000 0.01842 0.01225 1.81154 A26 1.61603 -0.00051 0.00000 -0.06220 -0.06028 1.55576 A27 1.76182 -0.00025 0.00000 -0.00402 -0.00159 1.76024 A28 2.07019 0.00003 0.00000 0.01100 0.01082 2.08101 A29 2.08680 0.00017 0.00000 0.01280 0.01394 2.10074 A30 2.00068 0.00002 0.00000 -0.00088 -0.00210 1.99858 D1 1.10027 -0.00014 0.00000 0.08879 0.08586 1.18613 D2 -1.68812 0.00049 0.00000 0.11234 0.11084 -1.57728 D3 3.05685 -0.00005 0.00000 0.04129 0.03917 3.09603 D4 0.26846 0.00057 0.00000 0.06484 0.06416 0.33262 D5 -0.62994 -0.00012 0.00000 0.08541 0.08475 -0.54519 D6 2.86486 0.00051 0.00000 0.10896 0.10973 2.97458 D7 0.05571 -0.00035 0.00000 -0.17636 -0.17667 -0.12096 D8 -2.04181 -0.00028 0.00000 -0.17293 -0.17265 -2.21446 D9 2.22202 -0.00015 0.00000 -0.15675 -0.15707 2.06495 D10 -2.11935 -0.00007 0.00000 -0.15978 -0.16032 -2.27968 D11 2.06632 -0.00001 0.00000 -0.15635 -0.15631 1.91000 D12 0.04696 0.00012 0.00000 -0.14017 -0.14072 -0.09377 D13 2.15138 -0.00019 0.00000 -0.16843 -0.16891 1.98248 D14 0.05387 -0.00013 0.00000 -0.16500 -0.16489 -0.11103 D15 -1.96549 0.00001 0.00000 -0.14882 -0.14931 -2.11480 D16 -1.15274 0.00031 0.00000 0.08481 0.08551 -1.06724 D17 -3.09338 0.00026 0.00000 0.07177 0.07333 -3.02004 D18 0.57593 0.00042 0.00000 0.07771 0.07719 0.65311 D19 1.63513 -0.00025 0.00000 0.06423 0.06376 1.69889 D20 -0.30550 -0.00030 0.00000 0.05120 0.05159 -0.25391 D21 -2.91938 -0.00014 0.00000 0.05714 0.05544 -2.86394 D22 0.05668 -0.00012 0.00000 -0.19482 -0.19518 -0.13850 D23 2.16085 -0.00044 0.00000 -0.22690 -0.22723 1.93362 D24 -2.10714 -0.00036 0.00000 -0.22350 -0.22379 -2.33093 D25 2.23359 -0.00009 0.00000 -0.21304 -0.21338 2.02021 D26 -1.94542 -0.00041 0.00000 -0.24512 -0.24543 -2.19085 D27 0.06978 -0.00033 0.00000 -0.24172 -0.24199 -0.17221 D28 -2.03311 -0.00006 0.00000 -0.21863 -0.21872 -2.25184 D29 0.07105 -0.00038 0.00000 -0.25070 -0.25077 -0.17972 D30 2.08625 -0.00030 0.00000 -0.24731 -0.24733 1.83892 D31 1.10636 -0.00044 0.00000 0.08378 0.08124 1.18760 D32 -1.65537 -0.00024 0.00000 0.11411 0.11273 -1.54264 D33 -0.61949 -0.00045 0.00000 0.07087 0.07050 -0.54899 D34 2.90197 -0.00025 0.00000 0.10120 0.10199 3.00396 D35 3.05292 -0.00017 0.00000 0.07023 0.06819 3.12112 D36 0.29120 0.00003 0.00000 0.10055 0.09968 0.39088 D37 -1.15986 0.00041 0.00000 0.08701 0.08843 -1.07143 D38 0.59166 -0.00001 0.00000 0.02784 0.02763 0.61930 D39 -3.09468 0.00044 0.00000 0.07323 0.07500 -3.01968 D40 1.60293 0.00004 0.00000 0.05049 0.05031 1.65324 D41 -2.92872 -0.00037 0.00000 -0.00868 -0.01049 -2.93921 D42 -0.33189 0.00007 0.00000 0.03671 0.03688 -0.29501 Item Value Threshold Converged? Maximum Force 0.003477 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.346889 0.001800 NO RMS Displacement 0.116958 0.001200 NO Predicted change in Energy=-1.869948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.245601 1.553830 0.351865 2 6 0 1.015927 1.038587 0.041863 3 6 0 0.428866 1.227201 -1.186393 4 6 0 0.220686 3.381887 -1.310874 5 6 0 0.572471 3.796448 -0.062844 6 6 0 1.878927 3.676764 0.394239 7 1 0 2.645291 1.415982 1.337931 8 1 0 0.359739 0.790441 0.859810 9 1 0 -0.215235 3.845017 0.667826 10 1 0 2.690368 3.814289 -0.295311 11 1 0 2.119575 3.903317 1.416789 12 1 0 2.980123 1.666513 -0.426365 13 1 0 -0.582135 0.895967 -1.331201 14 1 0 1.030737 1.221803 -2.075708 15 1 0 0.964701 3.451939 -2.081166 16 1 0 -0.792501 3.457467 -1.656672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368822 0.000000 3 C 2.402801 1.374347 0.000000 4 C 3.194804 2.820170 2.168295 0.000000 5 C 2.828548 2.795248 2.807850 1.361320 0.000000 6 C 2.154784 2.798019 3.255985 2.396691 1.389273 7 H 1.072884 2.115902 3.364579 4.093855 3.453313 8 H 2.096961 1.077588 2.093439 3.383311 3.151607 9 H 3.377141 3.127880 3.271996 2.078406 1.075508 10 H 2.392975 3.259134 3.549852 2.705119 2.130692 11 H 2.582642 3.363798 4.098372 3.364195 2.143423 12 H 1.076040 2.114614 2.698065 3.367396 3.235052 13 H 3.355829 2.111741 1.073689 2.612418 3.369664 14 H 2.734822 2.125534 1.073852 2.430455 3.300065 15 H 3.341132 3.214676 2.457071 1.073227 2.084744 16 H 4.109516 3.465027 2.585921 1.073236 2.125640 6 7 8 9 10 6 C 0.000000 7 H 2.566904 0.000000 8 H 3.294776 2.417363 0.000000 9 H 2.118649 3.812067 3.114143 0.000000 10 H 1.073699 2.901962 3.988708 3.061226 0.000000 11 H 1.074637 2.543508 3.619012 2.452688 1.806936 12 H 2.434570 1.813178 3.047648 4.019135 2.171191 13 H 4.094729 4.220303 2.387215 3.581567 4.505435 14 H 3.584257 3.781193 3.041969 3.995081 3.556005 15 H 2.648394 4.319690 4.012343 3.017237 2.509682 16 H 3.375034 4.995369 3.843614 2.426257 3.756461 11 12 13 14 15 11 H 0.000000 12 H 3.023417 0.000000 13 H 4.888235 3.755283 0.000000 14 H 4.535815 2.591951 1.806050 0.000000 15 H 3.711222 3.160386 3.080283 2.231120 0.000000 16 H 4.257361 4.353603 2.590650 2.915129 1.807757 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 1.034640 1.217422 -0.232605 2 6 0 1.392878 0.059841 0.404063 3 6 0 1.122720 -1.181171 -0.121040 4 6 0 -1.042302 -1.210142 -0.236559 5 6 0 -1.399347 -0.069648 0.415350 6 6 0 -1.116716 1.182373 -0.116293 7 1 0 1.229303 2.162708 0.236030 8 1 0 1.566425 0.109391 1.466430 9 1 0 -1.537149 -0.146642 1.479211 10 1 0 -1.160328 1.322405 -1.179927 11 1 0 -1.302813 2.071168 0.458386 12 1 0 1.005472 1.238922 -1.308034 13 1 0 1.326570 -2.049615 0.476502 14 1 0 1.193515 -1.343039 -1.180260 15 1 0 -1.027928 -1.180441 -1.309279 16 1 0 -1.244302 -2.176903 0.183447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5764338 3.7187652 2.3766774 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 229.0065180287 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= 7.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999619 -0.001959 0.001202 -0.027511 Ang= -3.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724505. 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) = -231.601173130 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0014 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 0.010308793 0.007121763 0.003867029 2 6 -0.010482624 -0.002349588 0.001684889 3 6 -0.003121648 -0.000846977 -0.006309891 4 6 -0.001597337 -0.001422355 -0.017116853 5 6 0.006285323 -0.002466482 0.018107580 6 6 -0.001268139 -0.004530185 -0.000357852 7 1 0.001237535 -0.000021161 0.000336574 8 1 0.001347152 -0.000248483 0.000297276 9 1 0.001094439 0.003460948 0.002473513 10 1 -0.000872270 0.002547405 -0.000558416 11 1 -0.001433791 0.001279989 -0.000801762 12 1 -0.000659554 -0.001430476 0.001134244 13 1 -0.000467177 0.000205682 -0.001252750 14 1 0.000867809 0.001643037 0.000374408 15 1 -0.000563586 -0.001628438 -0.003185507 16 1 -0.000674924 -0.001314679 0.001307517 ------------------------------------------------------------------- Cartesian Forces: Max 0.018107580 RMS 0.004775728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018696841 RMS 0.002766377 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 17 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06884 0.00307 0.00387 0.01350 0.01617 Eigenvalues --- 0.02959 0.03289 0.03658 0.04066 0.04799 Eigenvalues --- 0.05475 0.05857 0.06178 0.06643 0.07021 Eigenvalues --- 0.07692 0.07926 0.08409 0.08894 0.09317 Eigenvalues --- 0.09969 0.11242 0.14604 0.15065 0.15402 Eigenvalues --- 0.19228 0.20388 0.22943 0.27199 0.34967 Eigenvalues --- 0.37192 0.37208 0.37230 0.37231 0.37235 Eigenvalues --- 0.37238 0.37249 0.37328 0.37371 0.37556 Eigenvalues --- 0.42866 0.512311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D6 A5 1 0.64914 -0.46956 0.16284 0.15329 -0.14882 R5 A25 D42 D39 R1 1 0.14208 -0.11812 0.11720 0.11631 -0.11174 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01588 -0.11174 -0.00035 -0.06884 2 R2 -0.68586 0.64914 0.00182 0.00307 3 R3 0.00029 -0.00168 -0.00086 0.00387 4 R4 0.00007 -0.00470 0.00050 0.01350 5 R5 -0.01819 0.14208 0.00094 0.01617 6 R6 -0.00093 0.00079 -0.00051 0.02959 7 R7 0.47865 -0.46956 -0.00164 0.03289 8 R8 -0.00289 0.00109 0.00014 0.03658 9 R9 -0.00245 0.00075 -0.00036 0.04066 10 R10 -0.02649 0.10753 -0.00055 0.04799 11 R11 -0.00249 -0.00223 0.00173 0.05475 12 R12 -0.00292 0.00402 -0.00008 0.05857 13 R13 0.04178 -0.07868 -0.00038 0.06178 14 R14 -0.00107 -0.00250 0.00109 0.06643 15 R15 -0.00008 -0.00094 0.00094 0.07021 16 R16 0.00040 0.00027 0.00203 0.07692 17 A1 0.08053 -0.10471 -0.00084 0.07926 18 A2 -0.04533 0.03729 0.00161 0.08409 19 A3 -0.00378 0.04573 0.00114 0.08894 20 A4 -0.06190 0.04296 0.00158 0.09317 21 A5 0.04294 -0.14882 -0.00296 0.09969 22 A6 0.02060 0.01773 -0.00035 0.11242 23 A7 -0.04603 -0.00278 0.00433 0.14604 24 A8 0.06620 0.00955 -0.00054 0.15065 25 A9 -0.00349 -0.00340 -0.00048 0.15402 26 A10 -0.09806 0.10730 0.00032 0.19228 27 A11 0.06049 -0.07418 -0.00047 0.20388 28 A12 -0.01596 -0.02874 -0.00078 0.22943 29 A13 0.08104 -0.01252 -0.00009 0.27199 30 A14 0.04392 0.09408 -0.00909 0.34967 31 A15 -0.05950 0.00846 0.00019 0.37192 32 A16 -0.12887 0.07249 0.00091 0.37208 33 A17 -0.01790 0.09172 0.00030 0.37230 34 A18 0.15890 0.00375 0.00010 0.37231 35 A19 -0.04011 -0.04724 -0.00019 0.37235 36 A20 0.08860 -0.03694 0.00022 0.37238 37 A21 -0.05942 0.00054 -0.00032 0.37249 38 A22 -0.00362 0.03411 0.00037 0.37328 39 A23 -0.03150 -0.02351 -0.00283 0.37371 40 A24 0.02583 -0.00808 0.00477 0.37556 41 A25 0.13954 -0.11812 0.01405 0.42866 42 A26 -0.00778 -0.02797 0.01753 0.51231 43 A27 -0.05474 -0.02510 0.000001000.00000 44 A28 0.02716 0.05219 0.000001000.00000 45 A29 -0.08629 0.00845 0.000001000.00000 46 A30 0.02417 0.02502 0.000001000.00000 47 D1 0.11988 -0.06294 0.000001000.00000 48 D2 0.06916 -0.07249 0.000001000.00000 49 D3 0.07857 -0.06507 0.000001000.00000 50 D4 0.02785 -0.07462 0.000001000.00000 51 D5 0.02129 0.16284 0.000001000.00000 52 D6 -0.02944 0.15329 0.000001000.00000 53 D7 -0.04624 0.02993 0.000001000.00000 54 D8 -0.08959 -0.00186 0.000001000.00000 55 D9 -0.10872 -0.01987 0.000001000.00000 56 D10 -0.00190 0.01048 0.000001000.00000 57 D11 -0.04525 -0.02131 0.000001000.00000 58 D12 -0.06438 -0.03933 0.000001000.00000 59 D13 -0.02473 0.01825 0.000001000.00000 60 D14 -0.06809 -0.01354 0.000001000.00000 61 D15 -0.08722 -0.03155 0.000001000.00000 62 D16 -0.03940 -0.07580 0.000001000.00000 63 D17 -0.10093 -0.09871 0.000001000.00000 64 D18 -0.05262 0.09417 0.000001000.00000 65 D19 0.02520 -0.06370 0.000001000.00000 66 D20 -0.03633 -0.08660 0.000001000.00000 67 D21 0.01198 0.10628 0.000001000.00000 68 D22 0.07276 0.02907 0.000001000.00000 69 D23 0.00378 0.01852 0.000001000.00000 70 D24 -0.04021 0.03984 0.000001000.00000 71 D25 0.13365 -0.01408 0.000001000.00000 72 D26 0.06467 -0.02463 0.000001000.00000 73 D27 0.02068 -0.00332 0.000001000.00000 74 D28 0.09217 0.01587 0.000001000.00000 75 D29 0.02319 0.00532 0.000001000.00000 76 D30 -0.02080 0.02663 0.000001000.00000 77 D31 -0.11680 0.05906 0.000001000.00000 78 D32 -0.09795 0.05492 0.000001000.00000 79 D33 -0.01049 -0.07390 0.000001000.00000 80 D34 0.00836 -0.07804 0.000001000.00000 81 D35 0.03133 0.09947 0.000001000.00000 82 D36 0.05018 0.09533 0.000001000.00000 83 D37 -0.03371 0.00292 0.000001000.00000 84 D38 0.04837 -0.08397 0.000001000.00000 85 D39 -0.02339 0.11631 0.000001000.00000 86 D40 -0.06590 0.00382 0.000001000.00000 87 D41 0.01619 -0.08307 0.000001000.00000 88 D42 -0.05558 0.11720 0.000001000.00000 RFO step: Lambda0=1.814903121D-06 Lambda=-2.65581442D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04356296 RMS(Int)= 0.00085454 Iteration 2 RMS(Cart)= 0.00103670 RMS(Int)= 0.00024899 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00024899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58670 0.01207 0.00000 0.02289 0.02310 2.60980 R2 4.07195 -0.00212 0.00000 -0.01729 -0.01724 4.05471 R3 2.02746 0.00077 0.00000 0.00172 0.00172 2.02918 R4 2.03342 -0.00142 0.00000 -0.00316 -0.00316 2.03026 R5 2.59714 0.00745 0.00000 0.01498 0.01484 2.61198 R6 2.03635 -0.00054 0.00000 -0.00221 -0.00221 2.03414 R7 4.09748 -0.00193 0.00000 -0.04574 -0.04581 4.05167 R8 2.02898 0.00055 0.00000 0.00065 0.00065 2.02963 R9 2.02929 0.00017 0.00000 0.00054 0.00054 2.02983 R10 2.57252 0.01870 0.00000 0.03872 0.03886 2.61138 R11 2.02811 0.00179 0.00000 0.00230 0.00230 2.03040 R12 2.02812 0.00012 0.00000 0.00107 0.00107 2.02919 R13 2.62535 -0.00387 0.00000 -0.01515 -0.01531 2.61003 R14 2.03242 0.00104 0.00000 0.00150 0.00150 2.03392 R15 2.02900 0.00003 0.00000 0.00055 0.00055 2.02955 R16 2.03077 -0.00081 0.00000 -0.00134 -0.00134 2.02943 A1 1.79511 -0.00147 0.00000 0.00346 0.00313 1.79824 A2 2.08800 0.00145 0.00000 0.00482 0.00464 2.09264 A3 2.08157 -0.00106 0.00000 -0.00934 -0.00923 2.07233 A4 1.74356 -0.00002 0.00000 0.01134 0.01164 1.75520 A5 1.59801 0.00180 0.00000 0.00442 0.00433 1.60234 A6 2.00851 -0.00055 0.00000 -0.00513 -0.00522 2.00328 A7 2.13468 0.00125 0.00000 -0.00719 -0.00750 2.12719 A8 2.05084 -0.00180 0.00000 -0.00228 -0.00209 2.04875 A9 2.03740 0.00075 0.00000 0.01113 0.01118 2.04858 A10 1.80153 -0.00082 0.00000 0.00475 0.00385 1.80538 A11 2.07192 -0.00011 0.00000 0.00934 0.00965 2.08157 A12 2.09442 0.00081 0.00000 -0.01277 -0.01286 2.08156 A13 1.78075 0.00053 0.00000 -0.00944 -0.00917 1.77158 A14 1.58206 -0.00108 0.00000 0.00572 0.00614 1.58820 A15 1.99820 0.00003 0.00000 0.00225 0.00219 2.00039 A16 1.79792 -0.00135 0.00000 0.00364 0.00313 1.80105 A17 1.61031 0.00010 0.00000 -0.00980 -0.00993 1.60038 A18 1.75089 -0.00086 0.00000 0.00619 0.00668 1.75756 A19 2.04764 0.00124 0.00000 0.02020 0.02038 2.06803 A20 2.11519 0.00037 0.00000 -0.01888 -0.01893 2.09626 A21 2.00271 -0.00051 0.00000 -0.00073 -0.00073 2.00198 A22 2.11578 0.00083 0.00000 0.00638 0.00577 2.12155 A23 2.03457 0.00242 0.00000 0.01605 0.01611 2.05068 A24 2.05908 -0.00257 0.00000 -0.00765 -0.00794 2.05114 A25 1.81154 0.00110 0.00000 -0.00321 -0.00403 1.80751 A26 1.55576 0.00084 0.00000 0.02551 0.02589 1.58164 A27 1.76024 0.00106 0.00000 0.01166 0.01187 1.77211 A28 2.08101 -0.00022 0.00000 -0.00298 -0.00319 2.07782 A29 2.10074 -0.00170 0.00000 -0.01466 -0.01446 2.08628 A30 1.99858 0.00057 0.00000 0.00283 0.00239 2.00096 D1 1.18613 0.00105 0.00000 -0.02624 -0.02669 1.15944 D2 -1.57728 0.00034 0.00000 -0.03368 -0.03396 -1.61124 D3 3.09603 0.00067 0.00000 -0.00776 -0.00802 3.08801 D4 0.33262 -0.00005 0.00000 -0.01520 -0.01529 0.31732 D5 -0.54519 0.00014 0.00000 -0.03059 -0.03071 -0.57591 D6 2.97458 -0.00057 0.00000 -0.03803 -0.03799 2.93660 D7 -0.12096 0.00143 0.00000 0.06128 0.06113 -0.05982 D8 -2.21446 0.00129 0.00000 0.05776 0.05776 -2.15670 D9 2.06495 0.00046 0.00000 0.04882 0.04861 2.11357 D10 -2.27968 0.00040 0.00000 0.05036 0.05026 -2.22942 D11 1.91000 0.00026 0.00000 0.04684 0.04688 1.95689 D12 -0.09377 -0.00057 0.00000 0.03790 0.03774 -0.05603 D13 1.98248 0.00059 0.00000 0.05339 0.05329 2.03576 D14 -0.11103 0.00045 0.00000 0.04987 0.04991 -0.06112 D15 -2.11480 -0.00038 0.00000 0.04093 0.04077 -2.07404 D16 -1.06724 0.00064 0.00000 -0.03282 -0.03281 -1.10005 D17 -3.02004 0.00060 0.00000 -0.02884 -0.02871 -3.04875 D18 0.65311 -0.00090 0.00000 -0.02716 -0.02731 0.62580 D19 1.69889 0.00083 0.00000 -0.02812 -0.02823 1.67067 D20 -0.25391 0.00079 0.00000 -0.02414 -0.02413 -0.27804 D21 -2.86394 -0.00071 0.00000 -0.02246 -0.02273 -2.88667 D22 -0.13850 0.00071 0.00000 0.07282 0.07264 -0.06586 D23 1.93362 0.00180 0.00000 0.09167 0.09154 2.02516 D24 -2.33093 0.00119 0.00000 0.08956 0.08943 -2.24150 D25 2.02021 0.00048 0.00000 0.08112 0.08099 2.10121 D26 -2.19085 0.00157 0.00000 0.09996 0.09989 -2.09096 D27 -0.17221 0.00096 0.00000 0.09786 0.09779 -0.07442 D28 -2.25184 0.00031 0.00000 0.08375 0.08366 -2.16818 D29 -0.17972 0.00140 0.00000 0.10259 0.10256 -0.07716 D30 1.83892 0.00079 0.00000 0.10049 0.10045 1.93937 D31 1.18760 0.00167 0.00000 -0.02521 -0.02559 1.16201 D32 -1.54264 0.00045 0.00000 -0.06270 -0.06317 -1.60581 D33 -0.54899 0.00191 0.00000 -0.02226 -0.02230 -0.57129 D34 3.00396 0.00069 0.00000 -0.05975 -0.05988 2.94408 D35 3.12112 -0.00023 0.00000 -0.02373 -0.02392 3.09720 D36 0.39088 -0.00146 0.00000 -0.06122 -0.06151 0.32938 D37 -1.07143 -0.00070 0.00000 -0.03068 -0.03062 -1.10206 D38 0.61930 0.00088 0.00000 -0.00321 -0.00327 0.61603 D39 -3.01968 -0.00199 0.00000 -0.03578 -0.03551 -3.05520 D40 1.65324 0.00168 0.00000 0.01274 0.01242 1.66567 D41 -2.93921 0.00327 0.00000 0.04021 0.03978 -2.89943 D42 -0.29501 0.00039 0.00000 0.00764 0.00754 -0.28747 Item Value Threshold Converged? Maximum Force 0.018697 0.000450 NO RMS Force 0.002766 0.000300 NO Maximum Displacement 0.143454 0.001800 NO RMS Displacement 0.043543 0.001200 NO Predicted change in Energy=-1.503900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.235280 1.551253 0.384056 2 6 0 1.000547 1.037476 0.039445 3 6 0 0.448800 1.240342 -1.211514 4 6 0 0.193801 3.367133 -1.304796 5 6 0 0.587969 3.787423 -0.048776 6 6 0 1.897337 3.670114 0.374804 7 1 0 2.612016 1.416313 1.380497 8 1 0 0.329012 0.782697 0.841196 9 1 0 -0.173162 3.876444 0.706992 10 1 0 2.689897 3.805210 -0.337272 11 1 0 2.152711 3.932707 1.384332 12 1 0 2.990548 1.634087 -0.375536 13 1 0 -0.549598 0.896115 -1.407114 14 1 0 1.091570 1.260826 -2.071865 15 1 0 0.894376 3.447618 -2.115440 16 1 0 -0.837963 3.431694 -1.595219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381046 0.000000 3 C 2.415371 1.382201 0.000000 4 C 3.212052 2.808047 2.144054 0.000000 5 C 2.810949 2.782124 2.803382 1.381882 0.000000 6 C 2.145662 2.801336 3.243217 2.411408 1.381169 7 H 1.073794 2.130439 3.380679 4.106612 3.429541 8 H 2.105591 1.076418 2.106516 3.361975 3.144438 9 H 3.363242 3.143717 3.319117 2.107452 1.076304 10 H 2.409837 3.264379 3.516442 2.712657 2.121709 11 H 2.584317 3.393901 4.109812 3.374701 2.126810 12 H 1.074370 2.118551 2.704511 3.418884 3.242840 13 H 3.375358 2.124963 1.074035 2.582449 3.390989 14 H 2.724696 2.125041 1.074140 2.414729 3.275698 15 H 3.411994 3.234747 2.426456 1.074442 2.116708 16 H 4.110768 3.432860 2.570022 1.073802 2.133380 6 7 8 9 10 6 C 0.000000 7 H 2.569398 0.000000 8 H 3.318787 2.429902 0.000000 9 H 2.107104 3.776648 3.137110 0.000000 10 H 1.073989 2.943403 4.012250 3.048387 0.000000 11 H 1.073926 2.557971 3.680141 2.423146 1.807967 12 H 2.429717 1.809520 3.047798 4.026051 2.192175 13 H 4.105824 4.247021 2.416551 3.673352 4.483494 14 H 3.527055 3.775544 3.048939 4.020330 3.469489 15 H 2.693835 4.392956 4.020341 3.047893 2.552185 16 H 3.379305 4.981867 3.783535 2.437200 3.764006 11 12 13 14 15 11 H 0.000000 12 H 3.013761 0.000000 13 H 4.931078 3.760504 0.000000 14 H 4.495583 2.573514 1.807855 0.000000 15 H 3.750616 3.272629 3.016116 2.196098 0.000000 16 H 4.251219 4.401876 2.558848 2.943290 1.808834 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 1.031046 1.232683 -0.207464 2 6 0 1.389426 0.051946 0.412788 3 6 0 1.112590 -1.180584 -0.148202 4 6 0 -1.030032 -1.230899 -0.208227 5 6 0 -1.390777 -0.051409 0.414884 6 6 0 -1.113138 1.178354 -0.149229 7 1 0 1.217518 2.171263 0.279700 8 1 0 1.566821 0.084146 1.474000 9 1 0 -1.565803 -0.083545 1.476375 10 1 0 -1.156476 1.283982 -1.217133 11 1 0 -1.335848 2.074631 0.398864 12 1 0 1.034745 1.274007 -1.281032 13 1 0 1.332272 -2.072244 0.408783 14 1 0 1.163880 -1.295416 -1.214954 15 1 0 -1.030969 -1.264286 -1.282149 16 1 0 -1.220832 -2.173085 0.270241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5332393 3.7486416 2.3767188 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 228.7098320051 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= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001905 0.000586 -0.000730 Ang= 0.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. 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) = -231.602651428 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 -0.000930961 -0.000482879 -0.000068109 2 6 0.000616046 0.000059567 0.000313487 3 6 -0.000137124 0.000952926 -0.000176103 4 6 0.000395109 -0.000396766 0.000479905 5 6 -0.000378373 -0.000588535 -0.000573908 6 6 0.000597597 -0.000193692 -0.000266160 7 1 -0.000196800 -0.000059229 0.000061314 8 1 0.000037820 0.000147603 0.000059383 9 1 -0.000074622 0.000287581 -0.000093982 10 1 -0.000120931 0.000171275 -0.000187276 11 1 0.000092060 -0.000044316 0.000026447 12 1 0.000107007 0.000098538 0.000160858 13 1 0.000080799 -0.000142782 -0.000332969 14 1 0.000343830 0.000185938 0.000315687 15 1 -0.000308771 0.000158863 -0.000252191 16 1 -0.000122687 -0.000154092 0.000533618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952926 RMS 0.000340862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000963589 RMS 0.000201762 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 17 18 19 22 23 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06785 0.00232 0.00857 0.01412 0.01664 Eigenvalues --- 0.02927 0.03320 0.03657 0.04127 0.04887 Eigenvalues --- 0.05509 0.05846 0.06134 0.06584 0.07039 Eigenvalues --- 0.07576 0.07903 0.08390 0.08832 0.09320 Eigenvalues --- 0.09986 0.11272 0.14771 0.15128 0.15327 Eigenvalues --- 0.19237 0.20394 0.22956 0.27213 0.35286 Eigenvalues --- 0.37192 0.37211 0.37230 0.37231 0.37235 Eigenvalues --- 0.37239 0.37249 0.37328 0.37373 0.37627 Eigenvalues --- 0.43786 0.519451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D5 R5 1 0.63135 -0.48567 0.16248 0.15382 0.14188 A5 D39 R10 A25 A10 1 -0.13929 0.12138 0.11364 -0.11336 0.10697 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00928 -0.10589 0.00045 -0.06785 2 R2 -0.70292 0.63135 0.00099 0.00232 3 R3 0.00033 -0.00168 -0.00027 0.00857 4 R4 -0.00005 -0.00426 0.00006 0.01412 5 R5 -0.00834 0.14188 -0.00012 0.01664 6 R6 -0.00100 0.00106 -0.00002 0.02927 7 R7 0.49026 -0.48567 -0.00014 0.03320 8 R8 -0.00285 0.00091 -0.00004 0.03657 9 R9 -0.00241 0.00130 -0.00007 0.04127 10 R10 -0.01961 0.11364 0.00007 0.04887 11 R11 -0.00240 -0.00186 -0.00005 0.05509 12 R12 -0.00286 0.00442 0.00011 0.05846 13 R13 0.00850 -0.08491 0.00010 0.06134 14 R14 -0.00101 -0.00213 0.00022 0.06584 15 R15 -0.00008 -0.00123 -0.00002 0.07039 16 R16 0.00034 0.00041 0.00030 0.07576 17 A1 0.14574 -0.10324 -0.00014 0.07903 18 A2 -0.06083 0.04115 0.00020 0.08390 19 A3 -0.00540 0.04212 0.00007 0.08832 20 A4 -0.05684 0.03872 0.00009 0.09320 21 A5 -0.00939 -0.13929 -0.00015 0.09986 22 A6 0.02587 0.01796 -0.00001 0.11272 23 A7 -0.04013 -0.00535 0.00022 0.14771 24 A8 0.04481 0.00913 0.00001 0.15128 25 A9 -0.01069 -0.00624 0.00018 0.15327 26 A10 -0.07876 0.10697 -0.00015 0.19237 27 A11 0.07309 -0.07265 -0.00029 0.20394 28 A12 -0.03691 -0.03351 0.00010 0.22956 29 A13 0.12688 -0.01287 0.00000 0.27213 30 A14 -0.01960 0.10425 0.00014 0.35286 31 A15 -0.05481 0.00687 0.00001 0.37192 32 A16 -0.11248 0.07632 -0.00008 0.37211 33 A17 -0.01044 0.09502 -0.00005 0.37230 34 A18 0.14222 0.00419 -0.00004 0.37231 35 A19 -0.02104 -0.04460 0.00001 0.37235 36 A20 0.06612 -0.04077 0.00003 0.37239 37 A21 -0.05761 -0.00223 0.00001 0.37249 38 A22 0.01259 0.03371 0.00009 0.37328 39 A23 -0.04077 -0.02470 0.00001 0.37373 40 A24 0.02063 -0.01348 -0.00013 0.37627 41 A25 0.12663 -0.11336 -0.00118 0.43786 42 A26 -0.01521 -0.03266 -0.00062 0.51945 43 A27 -0.03637 -0.02028 0.000001000.00000 44 A28 0.02026 0.05652 0.000001000.00000 45 A29 -0.08127 0.00627 0.000001000.00000 46 A30 0.02424 0.02563 0.000001000.00000 47 D1 0.03437 -0.05901 0.000001000.00000 48 D2 0.05405 -0.05035 0.000001000.00000 49 D3 0.03771 -0.06420 0.000001000.00000 50 D4 0.05739 -0.05553 0.000001000.00000 51 D5 -0.03934 0.15382 0.000001000.00000 52 D6 -0.01966 0.16248 0.000001000.00000 53 D7 -0.04637 0.01688 0.000001000.00000 54 D8 -0.08242 -0.01528 0.000001000.00000 55 D9 -0.09984 -0.03185 0.000001000.00000 56 D10 -0.01248 -0.00437 0.000001000.00000 57 D11 -0.04853 -0.03654 0.000001000.00000 58 D12 -0.06595 -0.05310 0.000001000.00000 59 D13 -0.02983 0.00332 0.000001000.00000 60 D14 -0.06589 -0.02884 0.000001000.00000 61 D15 -0.08331 -0.04541 0.000001000.00000 62 D16 0.09286 -0.07653 0.000001000.00000 63 D17 -0.04489 -0.10034 0.000001000.00000 64 D18 0.00971 0.10144 0.000001000.00000 65 D19 0.08435 -0.08209 0.000001000.00000 66 D20 -0.05340 -0.10590 0.000001000.00000 67 D21 0.00120 0.09588 0.000001000.00000 68 D22 0.01944 0.03744 0.000001000.00000 69 D23 -0.02440 0.03115 0.000001000.00000 70 D24 -0.06829 0.05062 0.000001000.00000 71 D25 0.12231 -0.00476 0.000001000.00000 72 D26 0.07847 -0.01105 0.000001000.00000 73 D27 0.03459 0.00842 0.000001000.00000 74 D28 0.07614 0.02516 0.000001000.00000 75 D29 0.03230 0.01886 0.000001000.00000 76 D30 -0.01159 0.03834 0.000001000.00000 77 D31 -0.09628 0.04611 0.000001000.00000 78 D32 -0.07754 0.06292 0.000001000.00000 79 D33 -0.01087 -0.09671 0.000001000.00000 80 D34 0.00787 -0.07989 0.000001000.00000 81 D35 0.03265 0.08628 0.000001000.00000 82 D36 0.05139 0.10310 0.000001000.00000 83 D37 -0.01226 0.01889 0.000001000.00000 84 D38 0.05190 -0.06922 0.000001000.00000 85 D39 -0.01682 0.12138 0.000001000.00000 86 D40 -0.04355 -0.00022 0.000001000.00000 87 D41 0.02061 -0.08833 0.000001000.00000 88 D42 -0.04811 0.10226 0.000001000.00000 RFO step: Lambda0=2.992807844D-06 Lambda=-3.80632370D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04683216 RMS(Int)= 0.00089020 Iteration 2 RMS(Cart)= 0.00116975 RMS(Int)= 0.00027426 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00027426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60980 -0.00096 0.00000 -0.00257 -0.00254 2.60726 R2 4.05471 -0.00006 0.00000 -0.02316 -0.02314 4.03157 R3 2.02918 0.00000 0.00000 0.00035 0.00035 2.02952 R4 2.03026 -0.00003 0.00000 0.00010 0.00010 2.03036 R5 2.61198 0.00013 0.00000 -0.00264 -0.00266 2.60932 R6 2.03414 -0.00001 0.00000 -0.00035 -0.00035 2.03379 R7 4.05167 -0.00071 0.00000 -0.01818 -0.01820 4.03348 R8 2.02963 0.00003 0.00000 -0.00009 -0.00009 2.02954 R9 2.02983 -0.00004 0.00000 0.00007 0.00007 2.02990 R10 2.61138 -0.00081 0.00000 -0.00560 -0.00557 2.60581 R11 2.03040 0.00000 0.00000 -0.00075 -0.00075 2.02965 R12 2.02919 -0.00004 0.00000 0.00042 0.00042 2.02961 R13 2.61003 0.00033 0.00000 0.00267 0.00264 2.61267 R14 2.03392 0.00001 0.00000 -0.00016 -0.00016 2.03376 R15 2.02955 0.00006 0.00000 0.00092 0.00092 2.03046 R16 2.02943 0.00004 0.00000 0.00059 0.00059 2.03002 A1 1.79824 0.00007 0.00000 0.01094 0.01013 1.80836 A2 2.09264 -0.00006 0.00000 -0.00636 -0.00637 2.08627 A3 2.07233 0.00005 0.00000 0.00192 0.00200 2.07434 A4 1.75520 0.00013 0.00000 0.01127 0.01178 1.76697 A5 1.60234 -0.00021 0.00000 -0.00973 -0.00962 1.59271 A6 2.00328 0.00002 0.00000 -0.00209 -0.00213 2.00115 A7 2.12719 -0.00008 0.00000 -0.00540 -0.00591 2.12128 A8 2.04875 0.00003 0.00000 0.00292 0.00316 2.05191 A9 2.04858 0.00005 0.00000 0.00321 0.00338 2.05197 A10 1.80538 0.00013 0.00000 0.00205 0.00100 1.80638 A11 2.08157 -0.00002 0.00000 0.00773 0.00793 2.08951 A12 2.08156 -0.00007 0.00000 -0.00990 -0.00986 2.07170 A13 1.77158 -0.00008 0.00000 -0.00919 -0.00872 1.76286 A14 1.58820 0.00001 0.00000 0.00715 0.00748 1.59569 A15 2.00039 0.00006 0.00000 0.00180 0.00174 2.00214 A16 1.80105 0.00002 0.00000 0.00597 0.00498 1.80603 A17 1.60038 0.00005 0.00000 -0.00549 -0.00527 1.59511 A18 1.75756 -0.00002 0.00000 0.00699 0.00751 1.76507 A19 2.06803 0.00003 0.00000 0.00767 0.00776 2.07578 A20 2.09626 -0.00009 0.00000 -0.01117 -0.01105 2.08522 A21 2.00198 0.00004 0.00000 -0.00001 -0.00007 2.00191 A22 2.12155 -0.00001 0.00000 0.00364 0.00314 2.12469 A23 2.05068 -0.00001 0.00000 -0.00165 -0.00146 2.04922 A24 2.05114 0.00004 0.00000 -0.00228 -0.00207 2.04907 A25 1.80751 -0.00018 0.00000 -0.00223 -0.00312 1.80439 A26 1.58164 0.00029 0.00000 0.01955 0.01974 1.60138 A27 1.77211 -0.00007 0.00000 -0.01010 -0.00964 1.76247 A28 2.07782 -0.00003 0.00000 -0.00429 -0.00429 2.07353 A29 2.08628 0.00001 0.00000 0.00026 0.00039 2.08667 A30 2.00096 0.00001 0.00000 0.00080 0.00078 2.00174 D1 1.15944 -0.00023 0.00000 -0.03762 -0.03801 1.12143 D2 -1.61124 -0.00021 0.00000 -0.04058 -0.04074 -1.65198 D3 3.08801 -0.00005 0.00000 -0.01889 -0.01925 3.06876 D4 0.31732 -0.00003 0.00000 -0.02185 -0.02198 0.29535 D5 -0.57591 -0.00004 0.00000 -0.03320 -0.03328 -0.60919 D6 2.93660 -0.00002 0.00000 -0.03617 -0.03601 2.90059 D7 -0.05982 0.00016 0.00000 0.06932 0.06933 0.00950 D8 -2.15670 0.00013 0.00000 0.06855 0.06859 -2.08811 D9 2.11357 0.00006 0.00000 0.06431 0.06438 2.17794 D10 -2.22942 0.00015 0.00000 0.06750 0.06741 -2.16201 D11 1.95689 0.00012 0.00000 0.06673 0.06667 2.02356 D12 -0.05603 0.00005 0.00000 0.06249 0.06246 0.00643 D13 2.03576 0.00016 0.00000 0.07040 0.07033 2.10610 D14 -0.06112 0.00014 0.00000 0.06963 0.06960 0.00848 D15 -2.07404 0.00006 0.00000 0.06539 0.06539 -2.00865 D16 -1.10005 -0.00018 0.00000 -0.03279 -0.03257 -1.13262 D17 -3.04875 -0.00015 0.00000 -0.02651 -0.02622 -3.07497 D18 0.62580 -0.00011 0.00000 -0.02629 -0.02633 0.59947 D19 1.67067 -0.00020 0.00000 -0.02989 -0.02989 1.64078 D20 -0.27804 -0.00018 0.00000 -0.02361 -0.02353 -0.30157 D21 -2.88667 -0.00014 0.00000 -0.02338 -0.02365 -2.91032 D22 -0.06586 0.00017 0.00000 0.07878 0.07875 0.01289 D23 2.02516 0.00021 0.00000 0.08618 0.08615 2.11130 D24 -2.24150 0.00026 0.00000 0.08581 0.08579 -2.15570 D25 2.10121 0.00016 0.00000 0.08424 0.08421 2.18542 D26 -2.09096 0.00020 0.00000 0.09164 0.09160 -1.99935 D27 -0.07442 0.00026 0.00000 0.09127 0.09125 0.01683 D28 -2.16818 0.00021 0.00000 0.08669 0.08669 -2.08149 D29 -0.07716 0.00026 0.00000 0.09410 0.09409 0.01692 D30 1.93937 0.00031 0.00000 0.09372 0.09373 2.03310 D31 1.16201 -0.00006 0.00000 -0.04121 -0.04148 1.12052 D32 -1.60581 -0.00014 0.00000 -0.03979 -0.03984 -1.64565 D33 -0.57129 -0.00014 0.00000 -0.04073 -0.04075 -0.61204 D34 2.94408 -0.00022 0.00000 -0.03931 -0.03910 2.90498 D35 3.09720 -0.00011 0.00000 -0.03352 -0.03386 3.06333 D36 0.32938 -0.00020 0.00000 -0.03210 -0.03221 0.29716 D37 -1.10206 -0.00022 0.00000 -0.03014 -0.02979 -1.13185 D38 0.61603 0.00000 0.00000 -0.00963 -0.00960 0.60643 D39 -3.05520 -0.00001 0.00000 -0.01609 -0.01577 -3.07097 D40 1.66567 -0.00015 0.00000 -0.03143 -0.03131 1.63435 D41 -2.89943 0.00008 0.00000 -0.01092 -0.01112 -2.91055 D42 -0.28747 0.00006 0.00000 -0.01737 -0.01730 -0.30477 Item Value Threshold Converged? Maximum Force 0.000964 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.137564 0.001800 NO RMS Displacement 0.046772 0.001200 NO Predicted change in Energy=-2.145509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.214714 1.550904 0.415132 2 6 0 0.991330 1.037887 0.036016 3 6 0 0.478437 1.252481 -1.227896 4 6 0 0.164082 3.362822 -1.286304 5 6 0 0.597558 3.786731 -0.047814 6 6 0 1.918108 3.662343 0.342266 7 1 0 2.552566 1.421743 1.426369 8 1 0 0.298890 0.773135 0.816217 9 1 0 -0.141111 3.885260 0.728660 10 1 0 2.689366 3.778383 -0.396782 11 1 0 2.205162 3.943823 1.338439 12 1 0 3.000096 1.612227 -0.315483 13 1 0 -0.503313 0.892130 -1.472364 14 1 0 1.157761 1.303649 -2.058414 15 1 0 0.821580 3.463838 -2.129551 16 1 0 -0.882082 3.410098 -1.524702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379704 0.000000 3 C 2.408994 1.380790 0.000000 4 C 3.222270 2.799677 2.134425 0.000000 5 C 2.797934 2.778170 2.798072 1.378933 0.000000 6 C 2.133415 2.800085 3.216441 2.412169 1.382565 7 H 1.073978 2.125532 3.372801 4.102590 3.404180 8 H 2.106223 1.076235 2.107228 3.338450 3.149209 9 H 3.331280 3.141610 3.338185 2.103845 1.076221 10 H 2.417884 3.252839 3.458199 2.709428 2.120734 11 H 2.564888 3.407955 4.100119 3.375329 2.128560 12 H 1.074422 2.118622 2.705675 3.471319 3.251508 13 H 3.374062 2.128476 1.073988 2.566000 3.408808 14 H 2.701243 2.117774 1.074179 2.413244 3.243769 15 H 3.474989 3.256337 2.412640 1.074046 2.118508 16 H 4.099964 3.401896 2.567960 1.074024 2.124237 6 7 8 9 10 6 C 0.000000 7 H 2.568678 0.000000 8 H 3.345746 2.423228 0.000000 9 H 2.106982 3.716398 3.144295 0.000000 10 H 1.074475 2.982675 4.027066 3.047892 0.000000 11 H 1.074241 2.547412 3.736288 2.424924 1.809093 12 H 2.409628 1.808484 3.046528 4.015482 2.189840 13 H 4.102467 4.245178 2.428022 3.732898 4.436275 14 H 3.450337 3.755415 3.046738 4.014918 3.351290 15 H 2.711393 4.450959 4.023759 3.045282 2.567110 16 H 3.374946 4.945623 3.718625 2.419186 3.763387 11 12 13 14 15 11 H 0.000000 12 H 2.967106 0.000000 13 H 4.954723 3.759094 0.000000 14 H 4.427887 2.554844 1.808859 0.000000 15 H 3.764524 3.386036 2.966635 2.187349 0.000000 16 H 4.244233 4.445881 2.546835 2.980426 1.808645 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 1.078291 1.195988 -0.172707 2 6 0 1.389483 -0.013819 0.413051 3 6 0 1.054874 -1.212865 -0.184367 4 6 0 -1.079458 -1.197158 -0.171955 5 6 0 -1.388560 0.012725 0.412935 6 6 0 -1.055016 1.214862 -0.182970 7 1 0 1.293196 2.108626 0.351062 8 1 0 1.576738 -0.020513 1.472849 9 1 0 -1.567311 0.018724 1.474191 10 1 0 -1.082087 1.286515 -1.254712 11 1 0 -1.254013 2.135543 0.333498 12 1 0 1.107701 1.276242 -1.243724 13 1 0 1.256058 -2.136314 0.325748 14 1 0 1.074891 -1.278360 -1.256360 15 1 0 -1.112411 -1.280385 -1.242263 16 1 0 -1.290448 -2.108475 0.355787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5428932 3.7701344 2.3861645 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 229.0491907338 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= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 -0.000208 -0.000656 0.020475 Ang= -2.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602773115 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 0.002204646 0.000819293 0.000682566 2 6 -0.001618997 -0.001227557 -0.000564427 3 6 -0.000268078 -0.000848057 -0.000298193 4 6 -0.000953274 0.000227014 -0.001865137 5 6 0.001203564 0.000707821 0.002138568 6 6 -0.000593819 0.000328369 0.000253369 7 1 0.000207789 0.000010244 -0.000019056 8 1 -0.000196254 0.000374825 0.000054076 9 1 -0.000007483 -0.000186518 0.000240384 10 1 -0.000051204 -0.000159091 0.000111769 11 1 0.000027647 0.000113949 -0.000251944 12 1 -0.000067023 -0.000067680 0.000102351 13 1 0.000059184 -0.000052763 0.000010789 14 1 -0.000104446 0.000025232 -0.000179755 15 1 0.000093485 -0.000127945 -0.000125840 16 1 0.000064263 0.000062864 -0.000289521 ------------------------------------------------------------------- Cartesian Forces: Max 0.002204646 RMS 0.000698949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002473387 RMS 0.000405604 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 18 19 23 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06442 0.00293 0.00930 0.01444 0.01540 Eigenvalues --- 0.02939 0.03351 0.03678 0.04165 0.04897 Eigenvalues --- 0.05534 0.05866 0.06043 0.06476 0.06999 Eigenvalues --- 0.07430 0.07893 0.08351 0.08790 0.09360 Eigenvalues --- 0.10014 0.11290 0.14774 0.15125 0.15217 Eigenvalues --- 0.19226 0.20316 0.22988 0.27213 0.35437 Eigenvalues --- 0.37192 0.37213 0.37230 0.37231 0.37234 Eigenvalues --- 0.37239 0.37250 0.37326 0.37373 0.37693 Eigenvalues --- 0.44416 0.517671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D5 R5 1 0.63388 -0.48374 0.17042 0.14379 0.13931 A5 D42 D39 A25 D18 1 -0.13621 0.12199 0.11702 -0.11624 0.11530 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00898 -0.10243 -0.00022 -0.06442 2 R2 -0.67142 0.63388 -0.00014 0.00293 3 R3 0.00081 -0.00176 0.00039 0.00930 4 R4 0.00040 -0.00498 -0.00028 0.01444 5 R5 -0.01198 0.13931 -0.00004 0.01540 6 R6 -0.00066 0.00082 -0.00011 0.02939 7 R7 0.53121 -0.48374 0.00001 0.03351 8 R8 -0.00245 0.00068 0.00007 0.03678 9 R9 -0.00201 0.00090 0.00003 0.04165 10 R10 -0.01760 0.11403 -0.00012 0.04897 11 R11 -0.00201 -0.00219 -0.00005 0.05534 12 R12 -0.00245 0.00431 0.00004 0.05866 13 R13 0.01416 -0.09136 -0.00013 0.06043 14 R14 -0.00066 -0.00227 -0.00018 0.06476 15 R15 0.00040 -0.00161 0.00007 0.06999 16 R16 0.00082 0.00022 -0.00019 0.07430 17 A1 0.13362 -0.10025 0.00022 0.07893 18 A2 -0.01338 0.03822 -0.00009 0.08351 19 A3 -0.05246 0.04453 -0.00009 0.08790 20 A4 -0.05134 0.03421 -0.00008 0.09360 21 A5 -0.00491 -0.13621 0.00009 0.10014 22 A6 0.02308 0.02067 0.00004 0.11290 23 A7 -0.00927 -0.00186 -0.00029 0.14774 24 A8 0.02610 0.00357 0.00000 0.15125 25 A9 -0.02148 -0.00978 -0.00019 0.15217 26 A10 -0.09191 0.10749 0.00022 0.19226 27 A11 0.07553 -0.07412 0.00046 0.20316 28 A12 -0.03110 -0.03261 -0.00017 0.22988 29 A13 0.13785 -0.01883 0.00004 0.27213 30 A14 -0.02723 0.11027 -0.00037 0.35437 31 A15 -0.05827 0.00757 -0.00001 0.37192 32 A16 -0.09681 0.07523 0.00007 0.37213 33 A17 -0.01963 0.09260 0.00007 0.37230 34 A18 0.13411 0.00768 0.00006 0.37231 35 A19 -0.03507 -0.04394 -0.00001 0.37234 36 A20 0.08083 -0.04055 0.00002 0.37239 37 A21 -0.05888 -0.00459 0.00010 0.37250 38 A22 -0.00936 0.03166 -0.00010 0.37326 39 A23 -0.02454 -0.01758 -0.00029 0.37373 40 A24 0.02924 -0.01102 0.00043 0.37693 41 A25 0.14682 -0.11624 0.00258 0.44416 42 A26 -0.01701 -0.03873 0.00254 0.51767 43 A27 -0.05113 -0.01597 0.000001000.00000 44 A28 -0.10577 0.05603 0.000001000.00000 45 A29 0.03440 0.00727 0.000001000.00000 46 A30 0.02479 0.02813 0.000001000.00000 47 D1 0.02809 -0.06322 0.000001000.00000 48 D2 0.04650 -0.03659 0.000001000.00000 49 D3 0.05178 -0.07272 0.000001000.00000 50 D4 0.07019 -0.04608 0.000001000.00000 51 D5 -0.02832 0.14379 0.000001000.00000 52 D6 -0.00991 0.17042 0.000001000.00000 53 D7 -0.02070 0.01176 0.000001000.00000 54 D8 0.06904 -0.01510 0.000001000.00000 55 D9 0.05398 -0.03305 0.000001000.00000 56 D10 -0.03819 -0.00444 0.000001000.00000 57 D11 0.05155 -0.03130 0.000001000.00000 58 D12 0.03649 -0.04925 0.000001000.00000 59 D13 -0.05465 0.00168 0.000001000.00000 60 D14 0.03509 -0.02518 0.000001000.00000 61 D15 0.02003 -0.04313 0.000001000.00000 62 D16 0.10610 -0.06862 0.000001000.00000 63 D17 -0.03722 -0.08546 0.000001000.00000 64 D18 0.00887 0.11530 0.000001000.00000 65 D19 0.09728 -0.09257 0.000001000.00000 66 D20 -0.04605 -0.10941 0.000001000.00000 67 D21 0.00005 0.09136 0.000001000.00000 68 D22 -0.01996 0.03736 0.000001000.00000 69 D23 -0.07847 0.03120 0.000001000.00000 70 D24 -0.12719 0.04868 0.000001000.00000 71 D25 0.08512 -0.00937 0.000001000.00000 72 D26 0.02661 -0.01552 0.000001000.00000 73 D27 -0.02211 0.00195 0.000001000.00000 74 D28 0.03576 0.02120 0.000001000.00000 75 D29 -0.02275 0.01504 0.000001000.00000 76 D30 -0.07147 0.03252 0.000001000.00000 77 D31 -0.09754 0.05045 0.000001000.00000 78 D32 -0.08970 0.04415 0.000001000.00000 79 D33 -0.00449 -0.09021 0.000001000.00000 80 D34 0.00336 -0.09651 0.000001000.00000 81 D35 0.04014 0.09330 0.000001000.00000 82 D36 0.04798 0.08700 0.000001000.00000 83 D37 -0.00488 0.01928 0.000001000.00000 84 D38 0.02732 -0.07754 0.000001000.00000 85 D39 -0.06033 0.11702 0.000001000.00000 86 D40 -0.02371 0.02424 0.000001000.00000 87 D41 0.00849 -0.07258 0.000001000.00000 88 D42 -0.07917 0.12199 0.000001000.00000 RFO step: Lambda0=7.812434696D-07 Lambda=-6.23591102D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00743345 RMS(Int)= 0.00002935 Iteration 2 RMS(Cart)= 0.00003474 RMS(Int)= 0.00000716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60726 0.00246 0.00000 0.00490 0.00491 2.61217 R2 4.03157 0.00021 0.00000 0.00909 0.00909 4.04066 R3 2.02952 0.00005 0.00000 0.00004 0.00004 2.02956 R4 2.03036 -0.00012 0.00000 -0.00046 -0.00046 2.02991 R5 2.60932 0.00054 0.00000 0.00184 0.00185 2.61116 R6 2.03379 0.00007 0.00000 0.00033 0.00033 2.03412 R7 4.03348 0.00077 0.00000 0.00634 0.00634 4.03982 R8 2.02954 -0.00004 0.00000 -0.00003 -0.00003 2.02952 R9 2.02990 0.00007 0.00000 0.00014 0.00014 2.03005 R10 2.60581 0.00247 0.00000 0.00546 0.00546 2.61126 R11 2.02965 0.00014 0.00000 0.00047 0.00047 2.03012 R12 2.02961 0.00000 0.00000 -0.00021 -0.00021 2.02940 R13 2.61267 -0.00037 0.00000 -0.00195 -0.00196 2.61071 R14 2.03376 0.00016 0.00000 0.00036 0.00036 2.03413 R15 2.03046 -0.00013 0.00000 -0.00034 -0.00034 2.03013 R16 2.03002 -0.00020 0.00000 -0.00063 -0.00063 2.02939 A1 1.80836 -0.00022 0.00000 -0.00268 -0.00269 1.80567 A2 2.08627 0.00022 0.00000 0.00053 0.00052 2.08680 A3 2.07434 -0.00010 0.00000 0.00091 0.00091 2.07525 A4 1.76697 -0.00011 0.00000 -0.00191 -0.00190 1.76507 A5 1.59271 0.00029 0.00000 0.00191 0.00191 1.59462 A6 2.00115 -0.00010 0.00000 0.00005 0.00005 2.00120 A7 2.12128 0.00023 0.00000 0.00239 0.00238 2.12366 A8 2.05191 -0.00013 0.00000 -0.00274 -0.00275 2.04916 A9 2.05197 -0.00013 0.00000 -0.00238 -0.00239 2.04958 A10 1.80638 -0.00017 0.00000 -0.00045 -0.00047 1.80591 A11 2.08951 -0.00002 0.00000 -0.00287 -0.00287 2.08664 A12 2.07170 0.00011 0.00000 0.00348 0.00349 2.07518 A13 1.76286 0.00017 0.00000 0.00237 0.00238 1.76524 A14 1.59569 -0.00004 0.00000 -0.00145 -0.00144 1.59425 A15 2.00214 -0.00007 0.00000 -0.00073 -0.00073 2.00141 A16 1.80603 -0.00011 0.00000 -0.00202 -0.00206 1.80398 A17 1.59511 0.00004 0.00000 0.00129 0.00129 1.59641 A18 1.76507 -0.00003 0.00000 -0.00079 -0.00077 1.76430 A19 2.07578 0.00001 0.00000 -0.00254 -0.00254 2.07325 A20 2.08522 0.00014 0.00000 0.00363 0.00364 2.08886 A21 2.00191 -0.00011 0.00000 -0.00045 -0.00045 2.00146 A22 2.12469 0.00016 0.00000 -0.00219 -0.00221 2.12248 A23 2.04922 0.00002 0.00000 0.00152 0.00153 2.05075 A24 2.04907 -0.00017 0.00000 0.00110 0.00111 2.05017 A25 1.80439 0.00024 0.00000 -0.00053 -0.00054 1.80384 A26 1.60138 -0.00024 0.00000 -0.00285 -0.00285 1.59853 A27 1.76247 0.00006 0.00000 0.00109 0.00110 1.76357 A28 2.07353 0.00007 0.00000 -0.00005 -0.00005 2.07348 A29 2.08667 -0.00009 0.00000 0.00166 0.00166 2.08833 A30 2.00174 -0.00002 0.00000 -0.00056 -0.00057 2.00118 D1 1.12143 0.00022 0.00000 0.00439 0.00438 1.12581 D2 -1.65198 0.00034 0.00000 0.01325 0.01324 -1.63874 D3 3.06876 0.00003 0.00000 0.00038 0.00037 3.06913 D4 0.29535 0.00015 0.00000 0.00923 0.00923 0.30458 D5 -0.60919 0.00004 0.00000 0.00342 0.00342 -0.60577 D6 2.90059 0.00016 0.00000 0.01227 0.01227 2.91287 D7 0.00950 0.00010 0.00000 -0.00602 -0.00602 0.00349 D8 -2.08811 0.00006 0.00000 -0.00504 -0.00504 -2.09315 D9 2.17794 0.00012 0.00000 -0.00394 -0.00394 2.17401 D10 -2.16201 0.00000 0.00000 -0.00469 -0.00469 -2.16670 D11 2.02356 -0.00005 0.00000 -0.00371 -0.00372 2.01985 D12 0.00643 0.00002 0.00000 -0.00262 -0.00262 0.00381 D13 2.10610 0.00004 0.00000 -0.00495 -0.00495 2.10114 D14 0.00848 0.00000 0.00000 -0.00397 -0.00398 0.00451 D15 -2.00865 0.00007 0.00000 -0.00288 -0.00288 -2.01153 D16 -1.13262 0.00016 0.00000 0.00529 0.00530 -1.12732 D17 -3.07497 0.00008 0.00000 0.00403 0.00404 -3.07093 D18 0.59947 0.00004 0.00000 0.00447 0.00446 0.60394 D19 1.64078 0.00004 0.00000 -0.00364 -0.00364 1.63714 D20 -0.30157 -0.00004 0.00000 -0.00490 -0.00489 -0.30647 D21 -2.91032 -0.00008 0.00000 -0.00446 -0.00447 -2.91478 D22 0.01289 0.00004 0.00000 -0.01329 -0.01328 -0.00040 D23 2.11130 0.00004 0.00000 -0.01590 -0.01590 2.09541 D24 -2.15570 -0.00006 0.00000 -0.01616 -0.01615 -2.17186 D25 2.18542 0.00002 0.00000 -0.01563 -0.01563 2.16979 D26 -1.99935 0.00003 0.00000 -0.01824 -0.01824 -2.01759 D27 0.01683 -0.00008 0.00000 -0.01850 -0.01850 -0.00167 D28 -2.08149 -0.00004 0.00000 -0.01642 -0.01642 -2.09791 D29 0.01692 -0.00004 0.00000 -0.01903 -0.01903 -0.00211 D30 2.03310 -0.00014 0.00000 -0.01929 -0.01929 2.01382 D31 1.12052 0.00014 0.00000 0.01152 0.01152 1.13205 D32 -1.64565 0.00014 0.00000 0.00997 0.00998 -1.63567 D33 -0.61204 0.00015 0.00000 0.01205 0.01205 -0.59999 D34 2.90498 0.00016 0.00000 0.01050 0.01051 2.91548 D35 3.06333 0.00009 0.00000 0.01087 0.01086 3.07419 D36 0.29716 0.00010 0.00000 0.00932 0.00931 0.30648 D37 -1.13185 0.00008 0.00000 -0.00153 -0.00151 -1.13337 D38 0.60643 -0.00004 0.00000 -0.00525 -0.00525 0.60119 D39 -3.07097 -0.00012 0.00000 -0.00330 -0.00329 -3.07426 D40 1.63435 0.00011 0.00000 0.00011 0.00012 1.63447 D41 -2.91055 -0.00001 0.00000 -0.00361 -0.00362 -2.91417 D42 -0.30477 -0.00009 0.00000 -0.00166 -0.00166 -0.30643 Item Value Threshold Converged? Maximum Force 0.002473 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.026619 0.001800 NO RMS Displacement 0.007439 0.001200 NO Predicted change in Energy=-3.091759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.219629 1.549772 0.411909 2 6 0 0.992750 1.036191 0.035404 3 6 0 0.473473 1.249348 -1.227210 4 6 0 0.167951 3.364266 -1.289516 5 6 0 0.595337 3.785430 -0.044771 6 6 0 1.914764 3.665148 0.346728 7 1 0 2.560808 1.420483 1.422032 8 1 0 0.300991 0.780321 0.819407 9 1 0 -0.145987 3.878130 0.730156 10 1 0 2.686465 3.783741 -0.391193 11 1 0 2.200904 3.945060 1.343245 12 1 0 3.002486 1.614152 -0.320795 13 1 0 -0.510990 0.890442 -1.462670 14 1 0 1.145645 1.296341 -2.063870 15 1 0 0.834318 3.463687 -2.126281 16 1 0 -0.875402 3.414942 -1.538788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382300 0.000000 3 C 2.413717 1.381767 0.000000 4 C 3.224379 2.802792 2.137779 0.000000 5 C 2.800901 2.778971 2.800844 1.381821 0.000000 6 C 2.138225 2.803293 3.223459 2.412298 1.381530 7 H 1.073996 2.128197 3.377091 4.105673 3.406987 8 H 2.106961 1.076411 2.106747 3.337968 3.140720 9 H 3.334467 3.139430 3.335492 2.107532 1.076414 10 H 2.419406 3.255716 3.466901 2.706632 2.119630 11 H 2.570047 3.410514 4.105864 3.376633 2.128360 12 H 1.074181 2.121310 2.711195 3.469281 3.253461 13 H 3.377135 2.127605 1.073975 2.571138 3.408131 14 H 2.710563 2.120851 1.074255 2.414916 3.251948 15 H 3.467646 3.254339 2.416989 1.074292 2.119744 16 H 4.106495 3.409770 2.570280 1.073914 2.128949 6 7 8 9 10 6 C 0.000000 7 H 2.571415 0.000000 8 H 3.339149 2.424817 0.000000 9 H 2.106911 3.720949 3.131162 0.000000 10 H 1.074298 2.981370 4.022011 3.047806 0.000000 11 H 1.073905 2.551319 3.728223 2.426573 1.808334 12 H 2.415639 1.808324 3.048510 4.017833 2.193614 13 H 4.105752 4.247162 2.424729 3.723975 4.443305 14 H 3.466089 3.764255 3.048443 4.017528 3.370332 15 H 2.706238 4.443645 4.020196 3.048277 2.558009 16 H 3.376803 4.954984 3.726421 2.427899 3.760304 11 12 13 14 15 11 H 0.000000 12 H 2.974003 0.000000 13 H 4.955625 3.764591 0.000000 14 H 4.442715 2.566550 1.808490 0.000000 15 H 3.759905 3.373650 2.978561 2.190482 0.000000 16 H 4.248623 4.445714 2.551802 2.974695 1.808499 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 1.069027 1.206791 -0.178009 2 6 0 1.390781 -0.000820 0.412672 3 6 0 1.067960 -1.206925 -0.179256 4 6 0 -1.069818 -1.206083 -0.177609 5 6 0 -1.388188 0.000644 0.415586 6 6 0 -1.069198 1.206215 -0.178950 7 1 0 1.275895 2.123118 0.342585 8 1 0 1.568719 -0.001329 1.474273 9 1 0 -1.562439 0.001655 1.477801 10 1 0 -1.098538 1.278702 -1.250397 11 1 0 -1.275419 2.124600 0.338074 12 1 0 1.095069 1.284120 -1.249087 13 1 0 1.275510 -2.124043 0.339627 14 1 0 1.092295 -1.282427 -1.250577 15 1 0 -1.098184 -1.279306 -1.249028 16 1 0 -1.276292 -2.124022 0.340124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5338808 3.7623110 2.3815385 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 228.8526579008 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= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000135 0.000058 -0.004480 Ang= 0.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602799017 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 -0.000489308 -0.000342109 -0.000103897 2 6 0.000541470 0.000550591 -0.000042433 3 6 0.000050235 -0.000319324 0.000171568 4 6 0.000074127 0.000183170 0.000362960 5 6 -0.000027535 0.000075688 -0.000347520 6 6 -0.000142138 0.000113931 0.000092390 7 1 0.000032411 0.000023054 -0.000022507 8 1 0.000024639 -0.000068682 -0.000043762 9 1 -0.000000496 0.000024290 -0.000083002 10 1 0.000028921 -0.000139061 0.000011031 11 1 -0.000031455 -0.000025391 0.000055537 12 1 -0.000031963 -0.000043025 -0.000101934 13 1 -0.000013498 0.000066129 -0.000079538 14 1 0.000057554 -0.000084874 0.000067303 15 1 -0.000041380 0.000006103 -0.000009357 16 1 -0.000031584 -0.000020491 0.000073161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550591 RMS 0.000178460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629898 RMS 0.000096007 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 18 19 22 23 24 25 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06368 0.00141 0.01017 0.01538 0.01603 Eigenvalues --- 0.02914 0.03330 0.03658 0.04154 0.04912 Eigenvalues --- 0.05504 0.05895 0.06043 0.06456 0.06988 Eigenvalues --- 0.07437 0.07888 0.08342 0.08794 0.09353 Eigenvalues --- 0.10010 0.11283 0.14759 0.15103 0.15211 Eigenvalues --- 0.19233 0.20272 0.23000 0.27216 0.35535 Eigenvalues --- 0.37191 0.37214 0.37230 0.37231 0.37234 Eigenvalues --- 0.37239 0.37252 0.37328 0.37378 0.37735 Eigenvalues --- 0.45088 0.518721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D5 R5 1 0.63111 -0.48444 0.16707 0.14287 0.13837 A5 D42 D39 D18 R10 1 -0.13285 0.12307 0.12289 0.11944 0.11621 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01457 -0.10279 -0.00004 -0.06368 2 R2 -0.65183 0.63111 -0.00007 0.00141 3 R3 0.00102 -0.00173 0.00006 0.01017 4 R4 0.00059 -0.00506 -0.00002 0.01538 5 R5 -0.01202 0.13837 -0.00014 0.01603 6 R6 -0.00049 0.00071 0.00000 0.02914 7 R7 0.54837 -0.48444 0.00002 0.03330 8 R8 -0.00223 0.00070 0.00006 0.03658 9 R9 -0.00179 0.00077 -0.00001 0.04154 10 R10 -0.01676 0.11621 0.00008 0.04912 11 R11 -0.00179 -0.00198 0.00005 0.05504 12 R12 -0.00223 0.00436 -0.00008 0.05895 13 R13 0.00957 -0.09380 -0.00008 0.06043 14 R14 -0.00049 -0.00214 -0.00009 0.06456 15 R15 0.00060 -0.00172 -0.00001 0.06988 16 R16 0.00102 0.00016 -0.00018 0.07437 17 A1 0.14343 -0.10008 0.00004 0.07888 18 A2 0.04984 0.03971 -0.00006 0.08342 19 A3 -0.05550 0.04191 -0.00002 0.08794 20 A4 -0.05911 0.03233 -0.00002 0.09353 21 A5 -0.02011 -0.13285 0.00010 0.10010 22 A6 -0.03520 0.02035 0.00005 0.11283 23 A7 -0.01869 -0.00157 -0.00015 0.14759 24 A8 0.03197 0.00346 0.00003 0.15103 25 A9 -0.01701 -0.00937 -0.00026 0.15211 26 A10 -0.09028 0.10676 0.00004 0.19233 27 A11 0.08486 -0.07246 0.00016 0.20272 28 A12 -0.03884 -0.03443 0.00012 0.23000 29 A13 0.13149 -0.02092 -0.00010 0.27216 30 A14 -0.02515 0.11361 -0.00010 0.35535 31 A15 -0.05888 0.00728 0.00000 0.37191 32 A16 -0.09798 0.07790 -0.00003 0.37214 33 A17 -0.02552 0.09178 -0.00001 0.37230 34 A18 0.13763 0.00781 -0.00001 0.37231 35 A19 -0.03050 -0.04171 0.00002 0.37234 36 A20 0.07865 -0.04249 0.00000 0.37239 37 A21 -0.05947 -0.00561 -0.00006 0.37252 38 A22 0.00154 0.03335 0.00000 0.37328 39 A23 -0.02710 -0.01846 0.00006 0.37378 40 A24 0.02133 -0.01338 0.00001 0.37735 41 A25 0.13598 -0.11325 -0.00042 0.45088 42 A26 -0.01987 -0.04216 -0.00060 0.51872 43 A27 -0.05353 -0.01504 0.000001000.00000 44 A28 -0.04770 0.05738 0.000001000.00000 45 A29 0.04395 0.00504 0.000001000.00000 46 A30 -0.03562 0.02844 0.000001000.00000 47 D1 0.01843 -0.06111 0.000001000.00000 48 D2 0.03270 -0.03691 0.000001000.00000 49 D3 0.06944 -0.07215 0.000001000.00000 50 D4 0.08371 -0.04795 0.000001000.00000 51 D5 -0.02502 0.14287 0.000001000.00000 52 D6 -0.01074 0.16707 0.000001000.00000 53 D7 -0.00979 0.00899 0.000001000.00000 54 D8 0.02259 -0.01930 0.000001000.00000 55 D9 0.07034 -0.03695 0.000001000.00000 56 D10 -0.09736 -0.00836 0.000001000.00000 57 D11 -0.06499 -0.03665 0.000001000.00000 58 D12 -0.01723 -0.05429 0.000001000.00000 59 D13 -0.04953 -0.00266 0.000001000.00000 60 D14 -0.01715 -0.03095 0.000001000.00000 61 D15 0.03060 -0.04860 0.000001000.00000 62 D16 0.09935 -0.06812 0.000001000.00000 63 D17 -0.04163 -0.08236 0.000001000.00000 64 D18 0.00255 0.11944 0.000001000.00000 65 D19 0.09513 -0.08969 0.000001000.00000 66 D20 -0.04584 -0.10393 0.000001000.00000 67 D21 -0.00166 0.09787 0.000001000.00000 68 D22 0.00971 0.03757 0.000001000.00000 69 D23 -0.04581 0.03371 0.000001000.00000 70 D24 -0.09592 0.04995 0.000001000.00000 71 D25 0.12294 -0.00838 0.000001000.00000 72 D26 0.06742 -0.01224 0.000001000.00000 73 D27 0.01730 0.00400 0.000001000.00000 74 D28 0.07250 0.02263 0.000001000.00000 75 D29 0.01698 0.01878 0.000001000.00000 76 D30 -0.03313 0.03502 0.000001000.00000 77 D31 -0.10453 0.04474 0.000001000.00000 78 D32 -0.09611 0.04352 0.000001000.00000 79 D33 -0.00583 -0.09689 0.000001000.00000 80 D34 0.00259 -0.09811 0.000001000.00000 81 D35 0.03545 0.08907 0.000001000.00000 82 D36 0.04387 0.08785 0.000001000.00000 83 D37 -0.01382 0.02698 0.000001000.00000 84 D38 0.02786 -0.07165 0.000001000.00000 85 D39 -0.06362 0.12289 0.000001000.00000 86 D40 -0.03212 0.02716 0.000001000.00000 87 D41 0.00956 -0.07147 0.000001000.00000 88 D42 -0.08192 0.12307 0.000001000.00000 RFO step: Lambda0=2.117481344D-08 Lambda=-8.38413062D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00657926 RMS(Int)= 0.00001717 Iteration 2 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61217 -0.00063 0.00000 -0.00280 -0.00280 2.60937 R2 4.04066 0.00006 0.00000 0.00110 0.00110 4.04176 R3 2.02956 -0.00001 0.00000 -0.00009 -0.00009 2.02947 R4 2.02991 0.00004 0.00000 0.00023 0.00023 2.03014 R5 2.61116 -0.00022 0.00000 -0.00099 -0.00099 2.61017 R6 2.03412 -0.00003 0.00000 -0.00016 -0.00016 2.03396 R7 4.03982 0.00017 0.00000 0.00256 0.00256 4.04238 R8 2.02952 0.00001 0.00000 0.00005 0.00005 2.02956 R9 2.03005 -0.00002 0.00000 -0.00011 -0.00011 2.02993 R10 2.61126 -0.00037 0.00000 -0.00112 -0.00112 2.61015 R11 2.03012 -0.00002 0.00000 -0.00003 -0.00003 2.03009 R12 2.02940 0.00001 0.00000 0.00005 0.00005 2.02945 R13 2.61071 -0.00006 0.00000 0.00035 0.00034 2.61106 R14 2.03413 -0.00006 0.00000 -0.00020 -0.00020 2.03393 R15 2.03013 0.00000 0.00000 -0.00008 -0.00008 2.03005 R16 2.02939 0.00004 0.00000 0.00016 0.00016 2.02955 A1 1.80567 0.00001 0.00000 -0.00128 -0.00130 1.80437 A2 2.08680 0.00002 0.00000 0.00165 0.00165 2.08845 A3 2.07525 -0.00005 0.00000 -0.00144 -0.00143 2.07382 A4 1.76507 -0.00004 0.00000 -0.00212 -0.00210 1.76297 A5 1.59462 0.00005 0.00000 0.00204 0.00205 1.59667 A6 2.00120 0.00002 0.00000 0.00048 0.00048 2.00167 A7 2.12366 0.00010 0.00000 0.00100 0.00098 2.12464 A8 2.04916 -0.00003 0.00000 0.00065 0.00065 2.04981 A9 2.04958 -0.00005 0.00000 -0.00001 -0.00002 2.04956 A10 1.80591 -0.00006 0.00000 -0.00086 -0.00088 1.80503 A11 2.08664 0.00010 0.00000 0.00098 0.00099 2.08763 A12 2.07518 -0.00009 0.00000 -0.00048 -0.00047 2.07471 A13 1.76524 -0.00005 0.00000 0.00035 0.00035 1.76559 A14 1.59425 0.00011 0.00000 0.00007 0.00007 1.59432 A15 2.00141 -0.00001 0.00000 -0.00032 -0.00032 2.00109 A16 1.80398 0.00004 0.00000 0.00057 0.00056 1.80454 A17 1.59641 -0.00007 0.00000 -0.00040 -0.00040 1.59601 A18 1.76430 0.00004 0.00000 -0.00099 -0.00098 1.76332 A19 2.07325 0.00003 0.00000 -0.00012 -0.00012 2.07313 A20 2.08886 -0.00005 0.00000 0.00046 0.00046 2.08932 A21 2.00146 0.00002 0.00000 0.00004 0.00003 2.00149 A22 2.12248 -0.00003 0.00000 0.00050 0.00049 2.12297 A23 2.05075 -0.00003 0.00000 -0.00070 -0.00070 2.05006 A24 2.05017 0.00004 0.00000 0.00022 0.00023 2.05040 A25 1.80384 0.00002 0.00000 0.00162 0.00160 1.80544 A26 1.59853 -0.00013 0.00000 -0.00536 -0.00535 1.59318 A27 1.76357 0.00001 0.00000 0.00177 0.00178 1.76536 A28 2.07348 0.00002 0.00000 0.00087 0.00087 2.07435 A29 2.08833 0.00001 0.00000 -0.00024 -0.00023 2.08809 A30 2.00118 0.00002 0.00000 0.00025 0.00025 2.00142 D1 1.12581 0.00006 0.00000 0.00740 0.00739 1.13320 D2 -1.63874 0.00001 0.00000 0.00255 0.00255 -1.63619 D3 3.06913 0.00003 0.00000 0.00465 0.00465 3.07378 D4 0.30458 -0.00002 0.00000 -0.00019 -0.00020 0.30438 D5 -0.60577 0.00002 0.00000 0.00621 0.00621 -0.59956 D6 2.91287 -0.00003 0.00000 0.00136 0.00136 2.91423 D7 0.00349 -0.00002 0.00000 -0.01176 -0.01177 -0.00828 D8 -2.09315 -0.00001 0.00000 -0.01139 -0.01139 -2.10454 D9 2.17401 0.00000 0.00000 -0.01063 -0.01063 2.16337 D10 -2.16670 -0.00003 0.00000 -0.01217 -0.01218 -2.17888 D11 2.01985 -0.00002 0.00000 -0.01180 -0.01180 2.00805 D12 0.00381 -0.00001 0.00000 -0.01104 -0.01104 -0.00723 D13 2.10114 -0.00006 0.00000 -0.01288 -0.01288 2.08826 D14 0.00451 -0.00004 0.00000 -0.01250 -0.01250 -0.00800 D15 -2.01153 -0.00004 0.00000 -0.01175 -0.01175 -2.02327 D16 -1.12732 -0.00006 0.00000 0.00283 0.00283 -1.12449 D17 -3.07093 0.00000 0.00000 0.00253 0.00254 -3.06840 D18 0.60394 0.00000 0.00000 0.00224 0.00224 0.60618 D19 1.63714 0.00000 0.00000 0.00781 0.00781 1.64496 D20 -0.30647 0.00006 0.00000 0.00751 0.00751 -0.29895 D21 -2.91478 0.00006 0.00000 0.00722 0.00722 -2.90757 D22 -0.00040 -0.00005 0.00000 -0.00968 -0.00968 -0.01008 D23 2.09541 -0.00003 0.00000 -0.00983 -0.00983 2.08558 D24 -2.17186 -0.00003 0.00000 -0.01000 -0.01000 -2.18186 D25 2.16979 0.00001 0.00000 -0.00879 -0.00879 2.16099 D26 -2.01759 0.00003 0.00000 -0.00894 -0.00894 -2.02653 D27 -0.00167 0.00004 0.00000 -0.00911 -0.00911 -0.01079 D28 -2.09791 0.00002 0.00000 -0.00906 -0.00906 -2.10697 D29 -0.00211 0.00004 0.00000 -0.00921 -0.00921 -0.01132 D30 2.01382 0.00004 0.00000 -0.00938 -0.00938 2.00443 D31 1.13205 -0.00012 0.00000 0.00182 0.00181 1.13386 D32 -1.63567 -0.00008 0.00000 0.00171 0.00171 -1.63396 D33 -0.59999 -0.00007 0.00000 0.00199 0.00199 -0.59799 D34 2.91548 -0.00003 0.00000 0.00188 0.00189 2.91737 D35 3.07419 -0.00007 0.00000 0.00121 0.00121 3.07540 D36 0.30648 -0.00002 0.00000 0.00110 0.00110 0.30758 D37 -1.13337 0.00010 0.00000 0.00810 0.00810 -1.12526 D38 0.60119 -0.00004 0.00000 0.00299 0.00298 0.60417 D39 -3.07426 0.00006 0.00000 0.00486 0.00487 -3.06939 D40 1.63447 0.00003 0.00000 0.00802 0.00802 1.64249 D41 -2.91417 -0.00010 0.00000 0.00291 0.00290 -2.91127 D42 -0.30643 0.00000 0.00000 0.00479 0.00479 -0.30164 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.019727 0.001800 NO RMS Displacement 0.006580 0.001200 NO Predicted change in Energy=-4.203024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.221739 1.550171 0.406865 2 6 0 0.994379 1.037553 0.036096 3 6 0 0.470088 1.247655 -1.224382 4 6 0 0.171665 3.364811 -1.291424 5 6 0 0.594123 3.787032 -0.046010 6 6 0 1.911691 3.665673 0.352002 7 1 0 2.569620 1.419910 1.414523 8 1 0 0.306390 0.779641 0.822626 9 1 0 -0.150867 3.881838 0.724991 10 1 0 2.687749 3.784706 -0.381202 11 1 0 2.192415 3.942649 1.350969 12 1 0 2.999482 1.616917 -0.331234 13 1 0 -0.516459 0.891248 -1.454974 14 1 0 1.138893 1.289812 -2.063917 15 1 0 0.842535 3.460344 -2.125018 16 1 0 -0.870304 3.417493 -1.546123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380818 0.000000 3 C 2.412627 1.381242 0.000000 4 C 3.221787 2.802730 2.139135 0.000000 5 C 2.803174 2.779673 2.802211 1.381231 0.000000 6 C 2.138806 2.801477 3.226456 2.412273 1.381712 7 H 1.073947 2.127825 3.376615 4.105481 3.411600 8 H 2.105977 1.076326 2.106200 3.342225 3.143521 9 H 3.341726 3.142629 3.335350 2.106484 1.076308 10 H 2.414821 3.253995 3.473557 2.708412 2.120291 11 H 2.572187 3.406430 4.106317 3.376325 2.128452 12 H 1.074305 2.119205 2.707749 3.460296 3.252155 13 H 3.376145 2.127753 1.073999 2.572698 3.406485 14 H 2.710186 2.120041 1.074195 2.416173 3.256506 15 H 3.458526 3.250136 2.417819 1.074277 2.119130 16 H 4.106311 3.412415 2.570674 1.073940 2.128719 6 7 8 9 10 6 C 0.000000 7 H 2.570073 0.000000 8 H 3.335816 2.425386 0.000000 9 H 2.107129 3.733308 3.137235 0.000000 10 H 1.074255 2.971673 4.018768 3.048088 0.000000 11 H 1.073991 2.551575 3.720331 2.426215 1.808513 12 H 2.418161 1.808663 3.047158 4.021216 2.190658 13 H 4.105912 4.247044 2.424253 3.718808 4.448824 14 H 3.475427 3.763436 3.047207 4.019960 3.384520 15 H 2.705713 4.435600 4.020227 3.047467 2.559477 16 H 3.376976 4.958713 3.735485 2.427172 3.761865 11 12 13 14 15 11 H 0.000000 12 H 2.981643 0.000000 13 H 4.952007 3.761812 0.000000 14 H 4.450719 2.563392 1.808274 0.000000 15 H 3.759958 3.356830 2.982629 2.191522 0.000000 16 H 4.248433 4.437710 2.552534 2.971869 1.808527 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 1.063694 1.209784 -0.182231 2 6 0 1.389573 0.007343 0.413251 3 6 0 1.075246 -1.202800 -0.173760 4 6 0 -1.063860 -1.209602 -0.182576 5 6 0 -1.390061 -0.007325 0.414018 6 6 0 -1.075085 1.202630 -0.174136 7 1 0 1.267685 2.130131 0.332271 8 1 0 1.569122 0.011882 1.474487 9 1 0 -1.568021 -0.012155 1.475501 10 1 0 -1.103445 1.281365 -1.245127 11 1 0 -1.283809 2.117458 0.348341 12 1 0 1.087195 1.280121 -1.253973 13 1 0 1.283885 -2.116845 0.350136 14 1 0 1.105182 -1.283190 -1.244524 15 1 0 -1.086311 -1.278038 -1.254435 16 1 0 -1.268530 -2.130908 0.329920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363701 3.7604319 2.3809769 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 228.8668368401 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000008 0.000404 -0.002331 Ang= 0.27 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602798315 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.000500238 0.000065664 0.000140340 2 6 -0.000509102 -0.000393994 0.000181598 3 6 -0.000009445 -0.000036058 -0.000347484 4 6 -0.000034450 0.000085087 -0.000188731 5 6 0.000154359 -0.000014380 0.000162623 6 6 -0.000013310 0.000006777 -0.000093945 7 1 -0.000003360 -0.000027361 -0.000014230 8 1 -0.000055328 0.000116843 0.000073396 9 1 -0.000005898 0.000017846 0.000045982 10 1 -0.000035367 0.000070670 0.000006194 11 1 -0.000029638 0.000011977 -0.000036523 12 1 0.000017667 0.000058446 0.000046496 13 1 0.000040604 -0.000020662 0.000011125 14 1 0.000043732 0.000087630 -0.000024288 15 1 -0.000053041 -0.000000300 -0.000049619 16 1 -0.000007661 -0.000028185 0.000087067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509102 RMS 0.000145308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000531761 RMS 0.000078929 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 18 19 22 23 25 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06329 0.00275 0.00938 0.01509 0.01656 Eigenvalues --- 0.02866 0.03323 0.03636 0.04148 0.04912 Eigenvalues --- 0.05482 0.05893 0.06032 0.06435 0.06986 Eigenvalues --- 0.07426 0.07888 0.08338 0.08808 0.09354 Eigenvalues --- 0.10015 0.11276 0.14762 0.15111 0.15186 Eigenvalues --- 0.19238 0.20248 0.23005 0.27256 0.35581 Eigenvalues --- 0.37192 0.37215 0.37230 0.37231 0.37234 Eigenvalues --- 0.37240 0.37254 0.37329 0.37379 0.37760 Eigenvalues --- 0.45565 0.519511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D5 R5 1 0.62870 -0.48499 0.16685 0.14314 0.13918 A5 D39 D42 D18 R10 1 -0.13123 0.12603 0.12192 0.12180 0.11870 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01463 -0.09921 0.00005 -0.06329 2 R2 -0.65134 0.62870 0.00011 0.00275 3 R3 0.00102 -0.00175 0.00003 0.00938 4 R4 0.00060 -0.00525 -0.00002 0.01509 5 R5 -0.01789 0.13918 -0.00008 0.01656 6 R6 -0.00048 0.00096 -0.00005 0.02866 7 R7 0.54870 -0.48499 -0.00001 0.03323 8 R8 -0.00223 0.00056 0.00001 0.03636 9 R9 -0.00179 0.00093 -0.00004 0.04148 10 R10 -0.01089 0.11870 0.00002 0.04912 11 R11 -0.00179 -0.00178 -0.00003 0.05482 12 R12 -0.00223 0.00429 0.00006 0.05893 13 R13 0.00954 -0.09602 0.00006 0.06032 14 R14 -0.00049 -0.00180 0.00004 0.06435 15 R15 0.00060 -0.00191 0.00005 0.06986 16 R16 0.00102 -0.00009 0.00012 0.07426 17 A1 0.14406 -0.10023 0.00002 0.07888 18 A2 0.04366 0.04048 0.00002 0.08338 19 A3 -0.04920 0.04089 0.00005 0.08808 20 A4 -0.05484 0.03130 0.00000 0.09354 21 A5 -0.02460 -0.13123 -0.00006 0.10015 22 A6 -0.03505 0.02003 -0.00003 0.11276 23 A7 -0.00812 -0.00284 0.00000 0.14762 24 A8 0.02776 0.00393 -0.00002 0.15111 25 A9 -0.02355 -0.00838 0.00013 0.15186 26 A10 -0.09803 0.10663 0.00003 0.19238 27 A11 0.08479 -0.07288 0.00013 0.20248 28 A12 -0.03674 -0.03405 -0.00011 0.23005 29 A13 0.13295 -0.02107 0.00033 0.27256 30 A14 -0.02096 0.11426 0.00007 0.35581 31 A15 -0.05955 0.00728 0.00000 0.37192 32 A16 -0.09028 0.07911 0.00002 0.37215 33 A17 -0.02969 0.09248 0.00001 0.37230 34 A18 0.13602 0.00708 0.00001 0.37231 35 A19 -0.03273 -0.04081 -0.00002 0.37234 36 A20 0.07891 -0.04321 0.00000 0.37240 37 A21 -0.05879 -0.00623 0.00008 0.37254 38 A22 -0.00901 0.03440 -0.00005 0.37329 39 A23 -0.02015 -0.01893 -0.00003 0.37379 40 A24 0.02523 -0.01535 0.00003 0.37760 41 A25 0.13542 -0.11142 0.00032 0.45565 42 A26 -0.01551 -0.04278 0.00045 0.51951 43 A27 -0.05786 -0.01437 0.000001000.00000 44 A28 -0.05388 0.05829 0.000001000.00000 45 A29 0.05045 0.00320 0.000001000.00000 46 A30 -0.03599 0.02821 0.000001000.00000 47 D1 0.01148 -0.05905 0.000001000.00000 48 D2 0.02795 -0.03534 0.000001000.00000 49 D3 0.06522 -0.07126 0.000001000.00000 50 D4 0.08169 -0.04756 0.000001000.00000 51 D5 -0.02892 0.14314 0.000001000.00000 52 D6 -0.01245 0.16685 0.000001000.00000 53 D7 0.01274 0.00525 0.000001000.00000 54 D8 0.05105 -0.02474 0.000001000.00000 55 D9 0.09840 -0.04219 0.000001000.00000 56 D10 -0.06968 -0.01263 0.000001000.00000 57 D11 -0.03136 -0.04262 0.000001000.00000 58 D12 0.01598 -0.06007 0.000001000.00000 59 D13 -0.02145 -0.00707 0.000001000.00000 60 D14 0.01687 -0.03706 0.000001000.00000 61 D15 0.06422 -0.05451 0.000001000.00000 62 D16 0.09741 -0.06643 0.000001000.00000 63 D17 -0.03983 -0.08033 0.000001000.00000 64 D18 0.00182 0.12180 0.000001000.00000 65 D19 0.09133 -0.08764 0.000001000.00000 66 D20 -0.04590 -0.10154 0.000001000.00000 67 D21 -0.00425 0.10059 0.000001000.00000 68 D22 0.01385 0.03514 0.000001000.00000 69 D23 -0.04392 0.03264 0.000001000.00000 70 D24 -0.09455 0.04819 0.000001000.00000 71 D25 0.12441 -0.01135 0.000001000.00000 72 D26 0.06664 -0.01385 0.000001000.00000 73 D27 0.01600 0.00170 0.000001000.00000 74 D28 0.07443 0.01983 0.000001000.00000 75 D29 0.01666 0.01734 0.000001000.00000 76 D30 -0.03398 0.03289 0.000001000.00000 77 D31 -0.10633 0.04364 0.000001000.00000 78 D32 -0.09982 0.04703 0.000001000.00000 79 D33 -0.00651 -0.09981 0.000001000.00000 80 D34 0.00000 -0.09642 0.000001000.00000 81 D35 0.03724 0.08760 0.000001000.00000 82 D36 0.04375 0.09098 0.000001000.00000 83 D37 -0.02074 0.03114 0.000001000.00000 84 D38 0.02377 -0.06688 0.000001000.00000 85 D39 -0.06825 0.12603 0.000001000.00000 86 D40 -0.03651 0.02702 0.000001000.00000 87 D41 0.00800 -0.07100 0.000001000.00000 88 D42 -0.08401 0.12192 0.000001000.00000 RFO step: Lambda0=4.473976868D-08 Lambda=-6.49524840D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00500179 RMS(Int)= 0.00000983 Iteration 2 RMS(Cart)= 0.00001310 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60937 0.00053 0.00000 0.00124 0.00124 2.61061 R2 4.04176 0.00009 0.00000 -0.00100 -0.00100 4.04076 R3 2.02947 -0.00001 0.00000 0.00004 0.00004 2.02951 R4 2.03014 -0.00002 0.00000 -0.00010 -0.00010 2.03004 R5 2.61017 0.00031 0.00000 0.00042 0.00042 2.61059 R6 2.03396 0.00006 0.00000 0.00008 0.00008 2.03404 R7 4.04238 0.00006 0.00000 -0.00170 -0.00170 4.04068 R8 2.02956 -0.00003 0.00000 -0.00005 -0.00005 2.02951 R9 2.02993 0.00005 0.00000 0.00009 0.00009 2.03002 R10 2.61015 0.00017 0.00000 0.00052 0.00052 2.61067 R11 2.03009 0.00001 0.00000 -0.00002 -0.00002 2.03007 R12 2.02945 -0.00001 0.00000 0.00001 0.00001 2.02946 R13 2.61106 -0.00007 0.00000 -0.00027 -0.00027 2.61079 R14 2.03393 0.00004 0.00000 0.00009 0.00009 2.03401 R15 2.03005 -0.00002 0.00000 0.00003 0.00003 2.03008 R16 2.02955 -0.00004 0.00000 -0.00007 -0.00007 2.02948 A1 1.80437 -0.00007 0.00000 0.00085 0.00084 1.80521 A2 2.08845 0.00000 0.00000 -0.00094 -0.00094 2.08750 A3 2.07382 0.00004 0.00000 0.00071 0.00071 2.07453 A4 1.76297 0.00004 0.00000 0.00134 0.00134 1.76431 A5 1.59667 -0.00001 0.00000 -0.00123 -0.00123 1.59544 A6 2.00167 -0.00002 0.00000 -0.00026 -0.00026 2.00141 A7 2.12464 -0.00007 0.00000 -0.00070 -0.00071 2.12394 A8 2.04981 0.00001 0.00000 -0.00008 -0.00008 2.04973 A9 2.04956 0.00005 0.00000 0.00018 0.00018 2.04974 A10 1.80503 -0.00002 0.00000 0.00023 0.00022 1.80526 A11 2.08763 -0.00007 0.00000 0.00009 0.00009 2.08771 A12 2.07471 0.00008 0.00000 -0.00031 -0.00031 2.07440 A13 1.76559 0.00002 0.00000 -0.00067 -0.00067 1.76492 A14 1.59432 -0.00003 0.00000 0.00057 0.00057 1.59489 A15 2.00109 0.00001 0.00000 0.00016 0.00016 2.00125 A16 1.80454 0.00002 0.00000 0.00021 0.00020 1.80473 A17 1.59601 0.00002 0.00000 -0.00016 -0.00016 1.59586 A18 1.76332 -0.00004 0.00000 0.00089 0.00089 1.76421 A19 2.07313 0.00000 0.00000 0.00048 0.00048 2.07361 A20 2.08932 0.00000 0.00000 -0.00080 -0.00080 2.08852 A21 2.00149 0.00000 0.00000 -0.00014 -0.00014 2.00135 A22 2.12297 0.00004 0.00000 0.00007 0.00007 2.12304 A23 2.05006 0.00001 0.00000 0.00014 0.00014 2.05020 A24 2.05040 -0.00005 0.00000 -0.00022 -0.00022 2.05018 A25 1.80544 0.00005 0.00000 -0.00069 -0.00070 1.80474 A26 1.59318 0.00006 0.00000 0.00270 0.00270 1.59588 A27 1.76536 -0.00003 0.00000 -0.00116 -0.00116 1.76420 A28 2.07435 -0.00001 0.00000 -0.00048 -0.00048 2.07387 A29 2.08809 -0.00004 0.00000 0.00020 0.00020 2.08829 A30 2.00142 0.00001 0.00000 -0.00009 -0.00009 2.00134 D1 1.13320 -0.00002 0.00000 -0.00461 -0.00462 1.12859 D2 -1.63619 0.00002 0.00000 -0.00284 -0.00284 -1.63903 D3 3.07378 -0.00001 0.00000 -0.00280 -0.00280 3.07097 D4 0.30438 0.00002 0.00000 -0.00103 -0.00103 0.30335 D5 -0.59956 0.00002 0.00000 -0.00390 -0.00390 -0.60346 D6 2.91423 0.00006 0.00000 -0.00212 -0.00212 2.91211 D7 -0.00828 0.00002 0.00000 0.00813 0.00813 -0.00015 D8 -2.10454 0.00000 0.00000 0.00796 0.00796 -2.09657 D9 2.16337 -0.00002 0.00000 0.00757 0.00757 2.17095 D10 -2.17888 0.00003 0.00000 0.00826 0.00826 -2.17062 D11 2.00805 0.00001 0.00000 0.00810 0.00810 2.01614 D12 -0.00723 -0.00001 0.00000 0.00771 0.00771 0.00048 D13 2.08826 0.00004 0.00000 0.00865 0.00865 2.09691 D14 -0.00800 0.00003 0.00000 0.00848 0.00848 0.00049 D15 -2.02327 0.00001 0.00000 0.00809 0.00809 -2.01518 D16 -1.12449 -0.00001 0.00000 -0.00311 -0.00311 -1.12759 D17 -3.06840 0.00001 0.00000 -0.00247 -0.00247 -3.07087 D18 0.60618 -0.00003 0.00000 -0.00240 -0.00240 0.60378 D19 1.64496 -0.00005 0.00000 -0.00493 -0.00493 1.64002 D20 -0.29895 -0.00003 0.00000 -0.00430 -0.00430 -0.30325 D21 -2.90757 -0.00007 0.00000 -0.00422 -0.00422 -2.91179 D22 -0.01008 0.00009 0.00000 0.00817 0.00817 -0.00191 D23 2.08558 0.00010 0.00000 0.00866 0.00866 2.09424 D24 -2.18186 0.00010 0.00000 0.00860 0.00859 -2.17326 D25 2.16099 0.00002 0.00000 0.00808 0.00808 2.16907 D26 -2.02653 0.00002 0.00000 0.00857 0.00857 -2.01797 D27 -0.01079 0.00003 0.00000 0.00850 0.00850 -0.00229 D28 -2.10697 0.00002 0.00000 0.00829 0.00829 -2.09868 D29 -0.01132 0.00003 0.00000 0.00878 0.00878 -0.00253 D30 2.00443 0.00003 0.00000 0.00871 0.00872 2.01315 D31 1.13386 0.00004 0.00000 -0.00318 -0.00319 1.13067 D32 -1.63396 0.00002 0.00000 -0.00311 -0.00311 -1.63707 D33 -0.59799 0.00001 0.00000 -0.00328 -0.00328 -0.60128 D34 2.91737 -0.00001 0.00000 -0.00320 -0.00320 2.91417 D35 3.07540 0.00000 0.00000 -0.00231 -0.00232 3.07308 D36 0.30758 -0.00002 0.00000 -0.00223 -0.00223 0.30534 D37 -1.12526 -0.00006 0.00000 -0.00440 -0.00440 -1.12966 D38 0.60417 0.00003 0.00000 -0.00176 -0.00176 0.60241 D39 -3.06939 -0.00005 0.00000 -0.00256 -0.00255 -3.07194 D40 1.64249 -0.00003 0.00000 -0.00441 -0.00440 1.63808 D41 -2.91127 0.00006 0.00000 -0.00177 -0.00177 -2.91304 D42 -0.30164 -0.00001 0.00000 -0.00256 -0.00256 -0.30420 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.013855 0.001800 NO RMS Displacement 0.005002 0.001200 NO Predicted change in Energy=-3.225516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.219988 1.549859 0.410456 2 6 0 0.993237 1.036976 0.035612 3 6 0 0.473019 1.248806 -1.226506 4 6 0 0.168555 3.364312 -1.289677 5 6 0 0.595180 3.786554 -0.045386 6 6 0 1.913887 3.665201 0.348346 7 1 0 2.563174 1.420380 1.419847 8 1 0 0.302583 0.779564 0.820024 9 1 0 -0.147191 3.881315 0.728205 10 1 0 2.687185 3.782719 -0.388039 11 1 0 2.198436 3.944308 1.345595 12 1 0 3.001280 1.614590 -0.323989 13 1 0 -0.511789 0.890647 -1.461650 14 1 0 1.145095 1.294385 -2.063304 15 1 0 0.835203 3.462481 -2.126331 16 1 0 -0.874700 3.415354 -1.539414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381476 0.000000 3 C 2.412920 1.381464 0.000000 4 C 3.223519 2.802318 2.138237 0.000000 5 C 2.801893 2.779423 2.801810 1.381505 0.000000 6 C 2.138277 2.802314 3.224163 2.412433 1.381571 7 H 1.073969 2.127864 3.376592 4.105434 3.408620 8 H 2.106548 1.076367 2.106542 3.339120 3.142696 9 H 3.337693 3.141739 3.337014 2.106854 1.076354 10 H 2.416926 3.253928 3.467892 2.707677 2.119885 11 H 2.570668 3.408979 4.105911 3.376606 2.128414 12 H 1.074252 2.120186 2.709325 3.466758 3.253362 13 H 3.376677 2.127983 1.073972 2.571276 3.408440 14 H 2.709272 2.120088 1.074241 2.415932 3.253507 15 H 3.465695 3.253006 2.416862 1.074265 2.119662 16 H 4.105991 3.409777 2.570640 1.073944 2.128487 6 7 8 9 10 6 C 0.000000 7 H 2.570780 0.000000 8 H 3.338515 2.425016 0.000000 9 H 2.106903 3.725675 3.135536 0.000000 10 H 1.074273 2.977327 4.020532 3.047853 0.000000 11 H 1.073953 2.551227 3.726404 2.426336 1.808445 12 H 2.416498 1.808485 3.047786 4.019704 2.191698 13 H 4.105866 4.247239 2.425197 3.724580 4.444115 14 H 3.468121 3.762867 3.047696 4.019295 3.372886 15 H 2.707153 4.442008 4.020290 3.047768 2.560088 16 H 3.376726 4.955413 3.728314 2.426619 3.761336 11 12 13 14 15 11 H 0.000000 12 H 2.976517 0.000000 13 H 4.954875 3.762980 0.000000 14 H 4.444346 2.563820 1.808384 0.000000 15 H 3.760962 3.369722 2.978341 2.191037 0.000000 16 H 4.248204 4.443335 2.551842 2.975322 1.808441 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 1.067930 1.207171 -0.178764 2 6 0 1.390015 0.001221 0.413200 3 6 0 1.070006 -1.205748 -0.177782 4 6 0 -1.068231 -1.206932 -0.178726 5 6 0 -1.389406 -0.001259 0.414364 6 6 0 -1.070347 1.205500 -0.177812 7 1 0 1.273982 2.124660 0.340048 8 1 0 1.569054 0.001810 1.474572 9 1 0 -1.566480 -0.001822 1.476052 10 1 0 -1.097829 1.280001 -1.249147 11 1 0 -1.277244 2.122922 0.340749 12 1 0 1.093868 1.282234 -1.250076 13 1 0 1.277461 -2.122577 0.341642 14 1 0 1.096400 -1.281584 -1.249018 15 1 0 -1.094636 -1.280085 -1.250172 16 1 0 -1.274377 -2.125280 0.338474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354306 3.7616664 2.3813534 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 228.8662292211 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000002 -0.000146 0.001784 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602801684 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 0.000085812 -0.000127768 0.000044161 2 6 -0.000059207 -0.000020653 0.000057885 3 6 0.000032519 -0.000152718 -0.000108056 4 6 -0.000009999 0.000141254 -0.000000846 5 6 0.000038830 0.000032180 -0.000011113 6 6 -0.000049036 0.000096405 -0.000009351 7 1 0.000025953 -0.000004254 -0.000016610 8 1 -0.000020503 0.000054671 0.000017033 9 1 -0.000002725 -0.000010666 0.000004233 10 1 0.000004267 -0.000026571 0.000009935 11 1 -0.000034765 0.000003984 0.000001833 12 1 -0.000016037 0.000018050 -0.000020770 13 1 0.000007144 0.000008929 0.000001408 14 1 0.000023207 0.000012001 0.000001060 15 1 -0.000015780 -0.000013269 -0.000019209 16 1 -0.000009679 -0.000011577 0.000048406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152718 RMS 0.000049061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116869 RMS 0.000023708 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 18 19 22 23 24 25 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06255 0.00288 0.00931 0.01498 0.01649 Eigenvalues --- 0.02827 0.03309 0.03598 0.04130 0.04852 Eigenvalues --- 0.05462 0.05916 0.06020 0.06403 0.06965 Eigenvalues --- 0.07431 0.07867 0.08330 0.08804 0.09359 Eigenvalues --- 0.10023 0.11280 0.14673 0.15086 0.15168 Eigenvalues --- 0.19226 0.20056 0.23024 0.27267 0.35624 Eigenvalues --- 0.37192 0.37215 0.37230 0.37231 0.37234 Eigenvalues --- 0.37240 0.37257 0.37328 0.37381 0.37786 Eigenvalues --- 0.45898 0.519821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D5 R5 1 0.62931 -0.48412 0.16234 0.14045 0.13693 A5 D42 D39 D18 R10 1 -0.12911 0.12843 0.12663 0.12360 0.12045 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01442 -0.10102 0.00003 -0.06255 2 R2 -0.65053 0.62931 0.00001 0.00288 3 R3 0.00103 -0.00167 -0.00001 0.00931 4 R4 0.00061 -0.00537 0.00000 0.01498 5 R5 -0.01630 0.13693 0.00000 0.01649 6 R6 -0.00048 0.00060 -0.00004 0.02827 7 R7 0.54920 -0.48412 0.00000 0.03309 8 R8 -0.00222 0.00066 0.00002 0.03598 9 R9 -0.00178 0.00062 -0.00003 0.04130 10 R10 -0.01247 0.12045 0.00003 0.04852 11 R11 -0.00178 -0.00170 -0.00001 0.05462 12 R12 -0.00222 0.00441 0.00000 0.05916 13 R13 0.00976 -0.09772 -0.00001 0.06020 14 R14 -0.00048 -0.00193 -0.00002 0.06403 15 R15 0.00061 -0.00199 0.00003 0.06965 16 R16 0.00103 -0.00006 -0.00001 0.07431 17 A1 0.14430 -0.09983 0.00003 0.07867 18 A2 0.06063 0.04067 -0.00001 0.08330 19 A3 -0.06685 0.04026 0.00001 0.08804 20 A4 -0.05599 0.02923 -0.00001 0.09359 21 A5 -0.02449 -0.12911 0.00000 0.10023 22 A6 -0.03512 0.02049 0.00000 0.11280 23 A7 -0.00886 -0.00078 -0.00007 0.14673 24 A8 0.02779 0.00323 -0.00002 0.15086 25 A9 -0.02279 -0.00911 0.00003 0.15168 26 A10 -0.09661 0.10565 0.00004 0.19226 27 A11 0.08435 -0.07106 0.00014 0.20056 28 A12 -0.03656 -0.03563 -0.00002 0.23024 29 A13 0.13306 -0.02374 0.00010 0.27267 30 A14 -0.02224 0.11740 0.00000 0.35624 31 A15 -0.05945 0.00726 0.00000 0.37192 32 A16 -0.09175 0.08054 0.00000 0.37215 33 A17 -0.02844 0.08996 0.00000 0.37230 34 A18 0.13574 0.00828 0.00000 0.37231 35 A19 -0.03294 -0.03951 0.00000 0.37234 36 A20 0.07958 -0.04402 0.00001 0.37240 37 A21 -0.05896 -0.00701 0.00001 0.37257 38 A22 -0.00820 0.03457 -0.00001 0.37328 39 A23 -0.02099 -0.01757 0.00000 0.37381 40 A24 0.02524 -0.01501 0.00002 0.37786 41 A25 0.13494 -0.11080 0.00003 0.45898 42 A26 -0.01559 -0.04757 0.00004 0.51982 43 A27 -0.05650 -0.01328 0.000001000.00000 44 A28 -0.03660 0.05841 0.000001000.00000 45 A29 0.03394 0.00365 0.000001000.00000 46 A30 -0.03616 0.02919 0.000001000.00000 47 D1 0.00850 -0.05934 0.000001000.00000 48 D2 0.02462 -0.03745 0.000001000.00000 49 D3 0.06916 -0.07367 0.000001000.00000 50 D4 0.08528 -0.05178 0.000001000.00000 51 D5 -0.02640 0.14045 0.000001000.00000 52 D6 -0.01028 0.16234 0.000001000.00000 53 D7 0.01518 0.00647 0.000001000.00000 54 D8 0.03526 -0.02204 0.000001000.00000 55 D9 0.08278 -0.03950 0.000001000.00000 56 D10 -0.08583 -0.01079 0.000001000.00000 57 D11 -0.06576 -0.03930 0.000001000.00000 58 D12 -0.01824 -0.05675 0.000001000.00000 59 D13 -0.03743 -0.00579 0.000001000.00000 60 D14 -0.01736 -0.03430 0.000001000.00000 61 D15 0.03016 -0.05176 0.000001000.00000 62 D16 0.09839 -0.06722 0.000001000.00000 63 D17 -0.03977 -0.07798 0.000001000.00000 64 D18 0.00218 0.12360 0.000001000.00000 65 D19 0.09258 -0.08660 0.000001000.00000 66 D20 -0.04558 -0.09736 0.000001000.00000 67 D21 -0.00363 0.10422 0.000001000.00000 68 D22 0.01397 0.03784 0.000001000.00000 69 D23 -0.04391 0.03624 0.000001000.00000 70 D24 -0.09448 0.05064 0.000001000.00000 71 D25 0.12468 -0.00822 0.000001000.00000 72 D26 0.06680 -0.00982 0.000001000.00000 73 D27 0.01623 0.00458 0.000001000.00000 74 D28 0.07459 0.02329 0.000001000.00000 75 D29 0.01670 0.02169 0.000001000.00000 76 D30 -0.03387 0.03609 0.000001000.00000 77 D31 -0.10525 0.03976 0.000001000.00000 78 D32 -0.09867 0.03744 0.000001000.00000 79 D33 -0.00589 -0.10206 0.000001000.00000 80 D34 0.00070 -0.10438 0.000001000.00000 81 D35 0.03729 0.08576 0.000001000.00000 82 D36 0.04388 0.08344 0.000001000.00000 83 D37 -0.02379 0.03386 0.000001000.00000 84 D38 0.02603 -0.06942 0.000001000.00000 85 D39 -0.06457 0.12663 0.000001000.00000 86 D40 -0.03980 0.03566 0.000001000.00000 87 D41 0.01002 -0.06762 0.000001000.00000 88 D42 -0.08058 0.12843 0.000001000.00000 RFO step: Lambda0=1.011477290D-08 Lambda=-3.89439757D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037890 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 0.00005 0.00000 0.00016 0.00016 2.61077 R2 4.04076 0.00010 0.00000 0.00017 0.00017 4.04093 R3 2.02951 -0.00001 0.00000 -0.00002 -0.00002 2.02949 R4 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R5 2.61059 0.00007 0.00000 0.00010 0.00010 2.61069 R6 2.03404 0.00001 0.00000 0.00003 0.00003 2.03407 R7 4.04068 0.00012 0.00000 0.00090 0.00090 4.04158 R8 2.02951 -0.00001 0.00000 -0.00003 -0.00003 2.02948 R9 2.03002 0.00001 0.00000 0.00004 0.00004 2.03006 R10 2.61067 -0.00001 0.00000 -0.00014 -0.00014 2.61053 R11 2.03007 0.00000 0.00000 0.00000 0.00000 2.03007 R12 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02945 R13 2.61079 -0.00004 0.00000 -0.00013 -0.00013 2.61066 R14 2.03401 0.00000 0.00000 0.00001 0.00001 2.03403 R15 2.03008 -0.00001 0.00000 -0.00001 -0.00001 2.03007 R16 2.02948 -0.00001 0.00000 -0.00002 -0.00002 2.02946 A1 1.80521 -0.00004 0.00000 -0.00022 -0.00022 1.80500 A2 2.08750 0.00002 0.00000 0.00007 0.00007 2.08757 A3 2.07453 0.00000 0.00000 0.00001 0.00001 2.07454 A4 1.76431 0.00001 0.00000 -0.00007 -0.00007 1.76424 A5 1.59544 0.00001 0.00000 0.00004 0.00004 1.59548 A6 2.00141 0.00000 0.00000 0.00005 0.00005 2.00147 A7 2.12394 0.00001 0.00000 -0.00009 -0.00009 2.12385 A8 2.04973 -0.00001 0.00000 0.00011 0.00011 2.04984 A9 2.04974 0.00000 0.00000 0.00007 0.00007 2.04981 A10 1.80526 -0.00003 0.00000 -0.00032 -0.00032 1.80493 A11 2.08771 -0.00001 0.00000 0.00019 0.00019 2.08791 A12 2.07440 0.00001 0.00000 0.00002 0.00002 2.07442 A13 1.76492 -0.00001 0.00000 -0.00013 -0.00013 1.76479 A14 1.59489 0.00002 0.00000 -0.00005 -0.00005 1.59484 A15 2.00125 0.00000 0.00000 0.00005 0.00005 2.00130 A16 1.80473 0.00001 0.00000 -0.00003 -0.00003 1.80470 A17 1.59586 -0.00002 0.00000 -0.00026 -0.00026 1.59560 A18 1.76421 0.00000 0.00000 -0.00002 -0.00002 1.76419 A19 2.07361 0.00001 0.00000 0.00025 0.00025 2.07386 A20 2.08852 -0.00002 0.00000 -0.00014 -0.00014 2.08838 A21 2.00135 0.00001 0.00000 0.00005 0.00005 2.00141 A22 2.12304 0.00001 0.00000 0.00009 0.00009 2.12313 A23 2.05020 0.00000 0.00000 -0.00009 -0.00009 2.05010 A24 2.05018 -0.00001 0.00000 0.00004 0.00004 2.05022 A25 1.80474 0.00003 0.00000 0.00014 0.00014 1.80487 A26 1.59588 -0.00002 0.00000 -0.00030 -0.00030 1.59559 A27 1.76420 0.00000 0.00000 0.00000 0.00000 1.76420 A28 2.07387 0.00001 0.00000 0.00009 0.00009 2.07396 A29 2.08829 -0.00002 0.00000 0.00002 0.00002 2.08831 A30 2.00134 0.00001 0.00000 -0.00004 -0.00004 2.00129 D1 1.12859 0.00002 0.00000 0.00036 0.00036 1.12894 D2 -1.63903 0.00002 0.00000 0.00008 0.00008 -1.63895 D3 3.07097 0.00001 0.00000 0.00015 0.00015 3.07112 D4 0.30335 0.00001 0.00000 -0.00012 -0.00012 0.30323 D5 -0.60346 0.00002 0.00000 0.00043 0.00043 -0.60302 D6 2.91211 0.00003 0.00000 0.00016 0.00016 2.91227 D7 -0.00015 0.00000 0.00000 0.00023 0.00023 0.00008 D8 -2.09657 -0.00001 0.00000 0.00020 0.00020 -2.09638 D9 2.17095 -0.00001 0.00000 0.00031 0.00031 2.17125 D10 -2.17062 -0.00001 0.00000 0.00027 0.00027 -2.17035 D11 2.01614 -0.00001 0.00000 0.00024 0.00024 2.01638 D12 0.00048 -0.00002 0.00000 0.00035 0.00035 0.00083 D13 2.09691 -0.00001 0.00000 0.00021 0.00021 2.09713 D14 0.00049 -0.00001 0.00000 0.00018 0.00018 0.00067 D15 -2.01518 -0.00002 0.00000 0.00029 0.00029 -2.01488 D16 -1.12759 -0.00003 0.00000 -0.00075 -0.00075 -1.12834 D17 -3.07087 0.00001 0.00000 -0.00045 -0.00045 -3.07132 D18 0.60378 -0.00001 0.00000 -0.00100 -0.00100 0.60278 D19 1.64002 -0.00003 0.00000 -0.00047 -0.00047 1.63956 D20 -0.30325 0.00000 0.00000 -0.00017 -0.00017 -0.30342 D21 -2.91179 -0.00002 0.00000 -0.00072 -0.00072 -2.91251 D22 -0.00191 0.00001 0.00000 0.00068 0.00068 -0.00122 D23 2.09424 0.00003 0.00000 0.00087 0.00087 2.09511 D24 -2.17326 0.00003 0.00000 0.00086 0.00086 -2.17240 D25 2.16907 -0.00001 0.00000 0.00071 0.00071 2.16978 D26 -2.01797 0.00001 0.00000 0.00089 0.00089 -2.01707 D27 -0.00229 0.00001 0.00000 0.00089 0.00089 -0.00140 D28 -2.09868 0.00000 0.00000 0.00074 0.00074 -2.09794 D29 -0.00253 0.00001 0.00000 0.00092 0.00092 -0.00161 D30 2.01315 0.00002 0.00000 0.00091 0.00091 2.01406 D31 1.13067 -0.00001 0.00000 -0.00036 -0.00036 1.13032 D32 -1.63707 -0.00001 0.00000 -0.00046 -0.00046 -1.63753 D33 -0.60128 -0.00001 0.00000 -0.00011 -0.00011 -0.60139 D34 2.91417 0.00000 0.00000 -0.00022 -0.00022 2.91396 D35 3.07308 -0.00002 0.00000 -0.00047 -0.00047 3.07261 D36 0.30534 -0.00001 0.00000 -0.00057 -0.00057 0.30477 D37 -1.12966 0.00000 0.00000 -0.00018 -0.00017 -1.12983 D38 0.60241 -0.00001 0.00000 -0.00041 -0.00041 0.60199 D39 -3.07194 -0.00001 0.00000 -0.00028 -0.00028 -3.07222 D40 1.63808 0.00000 0.00000 -0.00010 -0.00010 1.63799 D41 -2.91304 -0.00001 0.00000 -0.00034 -0.00034 -2.91337 D42 -0.30420 -0.00001 0.00000 -0.00020 -0.00020 -0.30440 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001276 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-1.896673D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1383 6.0191 1.5481 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.074 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1382 1.5481 6.0191 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.074 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3816 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.074 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4309 28.1631 112.672 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6052 121.8701 109.7814 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8617 121.6516 109.7419 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0878 145.459 108.1899 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4121 95.9939 109.6058 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6725 116.4778 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6926 125.2867 125.2867 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.441 118.9815 115.7271 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4415 115.7271 118.9815 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4336 112.672 28.1631 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6172 109.7814 121.8701 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8543 109.7419 121.6516 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.1225 108.1899 145.459 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3805 109.6058 95.9939 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6632 106.6601 116.4778 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4036 112.672 28.1631 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4359 109.6058 95.9939 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.082 108.1899 145.459 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8092 109.7419 121.6516 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6636 109.7814 121.8701 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6692 106.6601 116.4778 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6411 125.2867 125.2867 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4676 115.7271 118.9815 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4668 118.9815 115.7271 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4038 28.1631 112.672 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4373 95.9939 109.6058 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0811 145.459 108.1899 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8239 121.6516 109.7419 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6503 121.8701 109.7814 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6681 116.4778 106.6601 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.6632 -26.2177 118.5281 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.9097 152.9621 -60.6754 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9537 -179.564 -120.8236 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3808 -0.3843 59.9729 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.5756 0.714 -3.9021 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.8515 179.8938 176.8944 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0087 180.0 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1249 -22.81 57.4933 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3861 137.7855 -58.4441 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3673 -137.7855 58.4441 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5165 19.4045 -64.0626 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0274 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1441 22.81 -57.4933 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0279 180.0 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4612 -19.4045 64.0626 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.6064 118.5281 -26.2177 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9477 -120.8236 -179.564 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.5939 -3.9021 0.714 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.9664 -60.6754 152.9621 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3749 59.9729 -0.3843 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.8333 176.8944 179.8938 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.1092 180.0 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9912 57.4933 -22.81 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.5188 -58.4441 137.7855 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.2785 58.4441 -137.7855 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.621 -64.0626 19.4045 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.1311 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.2455 -57.4933 22.81 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.1451 180.0 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.3448 64.0626 -19.4045 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7827 -118.5281 26.2177 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.797 60.6754 -152.9621 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4506 3.9021 -0.714 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9697 -176.8944 -179.8938 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0746 120.8236 179.564 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4949 -59.9729 0.3843 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7246 26.2177 -118.5281 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.5154 -0.714 3.9021 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0092 179.564 120.8236 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8553 -152.9621 60.6754 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9047 -179.8938 -176.8944 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4293 0.3843 -59.9729 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.219988 1.549859 0.410456 2 6 0 0.993237 1.036976 0.035612 3 6 0 0.473019 1.248806 -1.226506 4 6 0 0.168555 3.364312 -1.289677 5 6 0 0.595180 3.786554 -0.045386 6 6 0 1.913887 3.665201 0.348346 7 1 0 2.563174 1.420380 1.419847 8 1 0 0.302583 0.779564 0.820024 9 1 0 -0.147191 3.881315 0.728205 10 1 0 2.687185 3.782719 -0.388039 11 1 0 2.198436 3.944308 1.345595 12 1 0 3.001280 1.614590 -0.323989 13 1 0 -0.511789 0.890647 -1.461650 14 1 0 1.145095 1.294385 -2.063304 15 1 0 0.835203 3.462481 -2.126331 16 1 0 -0.874700 3.415354 -1.539414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381476 0.000000 3 C 2.412920 1.381464 0.000000 4 C 3.223519 2.802318 2.138237 0.000000 5 C 2.801893 2.779423 2.801810 1.381505 0.000000 6 C 2.138277 2.802314 3.224163 2.412433 1.381571 7 H 1.073969 2.127864 3.376592 4.105434 3.408620 8 H 2.106548 1.076367 2.106542 3.339120 3.142696 9 H 3.337693 3.141739 3.337014 2.106854 1.076354 10 H 2.416926 3.253928 3.467892 2.707677 2.119885 11 H 2.570668 3.408979 4.105911 3.376606 2.128414 12 H 1.074252 2.120186 2.709325 3.466758 3.253362 13 H 3.376677 2.127983 1.073972 2.571276 3.408440 14 H 2.709272 2.120088 1.074241 2.415932 3.253507 15 H 3.465695 3.253006 2.416862 1.074265 2.119662 16 H 4.105991 3.409777 2.570640 1.073944 2.128487 6 7 8 9 10 6 C 0.000000 7 H 2.570780 0.000000 8 H 3.338515 2.425016 0.000000 9 H 2.106903 3.725675 3.135536 0.000000 10 H 1.074273 2.977327 4.020532 3.047853 0.000000 11 H 1.073953 2.551227 3.726404 2.426336 1.808445 12 H 2.416498 1.808485 3.047786 4.019704 2.191698 13 H 4.105866 4.247239 2.425197 3.724580 4.444115 14 H 3.468121 3.762867 3.047696 4.019295 3.372886 15 H 2.707153 4.442008 4.020290 3.047768 2.560088 16 H 3.376726 4.955413 3.728314 2.426619 3.761336 11 12 13 14 15 11 H 0.000000 12 H 2.976517 0.000000 13 H 4.954875 3.762980 0.000000 14 H 4.444346 2.563820 1.808384 0.000000 15 H 3.760962 3.369722 2.978341 2.191037 0.000000 16 H 4.248204 4.443335 2.551842 2.975322 1.808441 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 1.067930 1.207171 -0.178764 2 6 0 1.390015 0.001221 0.413200 3 6 0 1.070006 -1.205748 -0.177782 4 6 0 -1.068231 -1.206932 -0.178726 5 6 0 -1.389406 -0.001259 0.414364 6 6 0 -1.070347 1.205500 -0.177812 7 1 0 1.273982 2.124660 0.340048 8 1 0 1.569054 0.001810 1.474572 9 1 0 -1.566480 -0.001822 1.476052 10 1 0 -1.097829 1.280001 -1.249147 11 1 0 -1.277244 2.122922 0.340749 12 1 0 1.093868 1.282234 -1.250076 13 1 0 1.277461 -2.122577 0.341642 14 1 0 1.096400 -1.281584 -1.249018 15 1 0 -1.094636 -1.280085 -1.250172 16 1 0 -1.274377 -2.125280 0.338474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354306 3.7616664 2.3813534 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15176 Alpha occ. eigenvalues -- -11.15086 -1.09247 -1.03904 -0.94480 -0.87847 Alpha occ. eigenvalues -- -0.77592 -0.72501 -0.66477 -0.62733 -0.61205 Alpha occ. eigenvalues -- -0.56335 -0.54067 -0.52304 -0.50435 -0.48521 Alpha occ. eigenvalues -- -0.47657 -0.31384 -0.29193 Alpha virt. eigenvalues -- 0.14538 0.17113 0.26437 0.28743 0.30575 Alpha virt. eigenvalues -- 0.31837 0.34080 0.35694 0.37639 0.38703 Alpha virt. eigenvalues -- 0.38929 0.42539 0.43031 0.48096 0.53534 Alpha virt. eigenvalues -- 0.59324 0.63306 0.84111 0.87186 0.96820 Alpha virt. eigenvalues -- 0.96898 0.98631 1.00504 1.01016 1.07042 Alpha virt. eigenvalues -- 1.08318 1.09489 1.13008 1.16178 1.18677 Alpha virt. eigenvalues -- 1.25672 1.25772 1.31743 1.32584 1.32647 Alpha virt. eigenvalues -- 1.36825 1.37301 1.37340 1.40836 1.41347 Alpha virt. eigenvalues -- 1.43862 1.46641 1.47389 1.61251 1.78586 Alpha virt. eigenvalues -- 1.84855 1.86747 1.97420 2.11085 2.63475 Alpha virt. eigenvalues -- 2.69654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342680 0.439215 -0.105792 -0.020050 -0.033125 0.081099 2 C 0.439215 5.282173 0.439194 -0.033114 -0.086163 -0.033112 3 C -0.105792 0.439194 5.342767 0.081065 -0.033116 -0.020040 4 C -0.020050 -0.033114 0.081065 5.342835 0.439209 -0.105953 5 C -0.033125 -0.086163 -0.033116 0.439209 5.282128 0.439204 6 C 0.081099 -0.033112 -0.020040 -0.105953 0.439204 5.342826 7 H 0.392448 -0.044252 0.003252 0.000121 0.000422 -0.009540 8 H -0.043515 0.407811 -0.043516 0.000474 -0.000298 0.000474 9 H 0.000478 -0.000295 0.000473 -0.043448 0.407735 -0.043441 10 H -0.016351 -0.000074 0.000333 0.000904 -0.054329 0.395192 11 H -0.009536 0.000419 0.000121 0.003250 -0.044171 0.392444 12 H 0.395175 -0.054258 0.000917 0.000333 -0.000079 -0.016378 13 H 0.003250 -0.044228 0.392452 -0.009521 0.000421 0.000121 14 H 0.000915 -0.054275 0.395173 -0.016397 -0.000079 0.000332 15 H 0.000336 -0.000073 -0.016370 0.395205 -0.054376 0.000908 16 H 0.000121 0.000417 -0.009544 0.392444 -0.044145 0.003248 7 8 9 10 11 12 1 C 0.392448 -0.043515 0.000478 -0.016351 -0.009536 0.395175 2 C -0.044252 0.407811 -0.000295 -0.000074 0.000419 -0.054258 3 C 0.003252 -0.043516 0.000473 0.000333 0.000121 0.000917 4 C 0.000121 0.000474 -0.043448 0.000904 0.003250 0.000333 5 C 0.000422 -0.000298 0.407735 -0.054329 -0.044171 -0.000079 6 C -0.009540 0.000474 -0.043441 0.395192 0.392444 -0.016378 7 H 0.468430 -0.002379 -0.000007 0.000229 -0.000085 -0.023492 8 H -0.002379 0.469864 0.000040 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000040 0.469709 0.002374 -0.002367 -0.000006 10 H 0.000229 -0.000006 0.002374 0.477488 -0.023496 -0.001593 11 H -0.000085 -0.000007 -0.002367 -0.023496 0.468304 0.000228 12 H -0.023492 0.002375 -0.000006 -0.001593 0.000228 0.477435 13 H -0.000059 -0.002379 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002376 -0.000006 -0.000070 -0.000004 0.001739 15 H -0.000004 -0.000006 0.002376 0.001750 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002365 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003250 0.000915 0.000336 0.000121 2 C -0.044228 -0.054275 -0.000073 0.000417 3 C 0.392452 0.395173 -0.016370 -0.009544 4 C -0.009521 -0.016397 0.395205 0.392444 5 C 0.000421 -0.000079 -0.054376 -0.044145 6 C 0.000121 0.000332 0.000908 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002379 0.002376 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002376 -0.002365 10 H -0.000004 -0.000070 0.001750 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001739 -0.000070 -0.000004 13 H 0.468424 -0.023502 0.000231 -0.000084 14 H -0.023502 0.477468 -0.001596 0.000227 15 H 0.000231 -0.001596 0.477562 -0.023492 16 H -0.000084 0.000227 -0.023492 0.468260 Mulliken charges: 1 1 C -0.427350 2 C -0.219384 3 C -0.427368 4 C -0.427358 5 C -0.219239 6 C -0.427386 7 H 0.214945 8 H 0.208698 9 H 0.208757 10 H 0.217683 11 H 0.214989 12 H 0.217708 13 H 0.214916 14 H 0.217729 15 H 0.217646 16 H 0.215012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005304 2 C -0.010686 3 C 0.005278 4 C 0.005301 5 C -0.010482 6 C 0.005286 Electronic spatial extent (au): = 587.5901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0017 Y= 0.0001 Z= -0.1587 Tot= 0.1587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8230 YY= -35.7154 ZZ= -36.1462 XY= -0.0068 XZ= 0.0052 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9281 YY= 3.1795 ZZ= 2.7487 XY= -0.0068 XZ= 0.0052 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0027 ZZZ= -1.4150 XYY= -0.0061 XXY= -0.0021 XXZ= 2.2523 XZZ= -0.0011 YZZ= 0.0024 YYZ= 1.4189 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.8630 YYYY= -307.7683 ZZZZ= -89.1315 XXXY= -0.0468 XXXZ= 0.0370 YYYX= -0.0099 YYYZ= 0.0011 ZZZX= 0.0046 ZZZY= -0.0014 XXYY= -116.4292 XXZZ= -75.9449 YYZZ= -68.2301 XXYZ= -0.0032 YYXZ= 0.0034 ZZXY= -0.0075 N-N= 2.288662292211D+02 E-N=-9.960789120550D+02 KE= 2.312147124092D+02 1|1| IMPERIAL COLLEGE-CHWS-138|FTS|RHF|3-21G|C6H10|TC1411|22-Oct-2013| 0||# opt=qst3 freq hf/3-21g geom=connectivity||1,5 hexadiene anti 631- g||0,1|C,2.2199884418,1.5498586697,0.4104564312|C,0.9932371336,1.03697 61306,0.0356123699|C,0.4730186714,1.2488055849,-1.22650627|C,0.1685551 502,3.3643124349,-1.289676985|C,0.5951800808,3.7865542882,-0.045386151 1|C,1.9138868744,3.6652012098,0.3483456382|H,2.5631739819,1.4203800017 ,1.419846629|H,0.3025828925,0.7795644448,0.8200238837|H,-0.1471911122, 3.8813154421,0.7282045814|H,2.6871852286,3.7827189542,-0.388039034|H,2 .1984359035,3.9443076424,1.3455953683|H,3.001279916,1.614590206,-0.323 9887887|H,-0.5117885941,0.8906471855,-1.4616504551|H,1.1450945228,1.29 43853886,-2.063304401|H,0.8352027238,3.462480996,-2.1263308039|H,-0.87 4700105,3.4153539305,-1.5394136629||Version=EM64W-G09RevD.01|State=1-A |HF=-231.6028017|RMSD=7.103e-009|RMSF=4.906e-005|Dipole=0.0420993,0.00 53762,-0.0458202|Quadrupole=2.0789742,-4.2647288,2.1857545,0.9429417,0 .1306335,0.2115629|PG=C01 [X(C6H10)]||@ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 15:08:01 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=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=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.chk" ------------------------ 1,5 hexadiene anti 631-g ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.2199884418,1.5498586697,0.4104564312 C,0,0.9932371336,1.0369761306,0.0356123699 C,0,0.4730186714,1.2488055849,-1.22650627 C,0,0.1685551502,3.3643124349,-1.289676985 C,0,0.5951800808,3.7865542882,-0.0453861511 C,0,1.9138868744,3.6652012098,0.3483456382 H,0,2.5631739819,1.4203800017,1.419846629 H,0,0.3025828925,0.7795644448,0.8200238837 H,0,-0.1471911122,3.8813154421,0.7282045814 H,0,2.6871852286,3.7827189542,-0.388039034 H,0,2.1984359035,3.9443076424,1.3455953683 H,0,3.001279916,1.614590206,-0.3239887887 H,0,-0.5117885941,0.8906471855,-1.4616504551 H,0,1.1450945228,1.2943853886,-2.063304401 H,0,0.8352027238,3.462480996,-2.1263308039 H,0,-0.874700105,3.4153539305,-1.5394136629 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1383 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1382 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.074 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4309 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6052 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8617 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0878 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4121 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6725 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6926 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.441 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4415 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4336 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6172 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8543 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.1225 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3805 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6632 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4036 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4359 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.082 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8092 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6636 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6692 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6411 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4676 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4668 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4038 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4373 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0811 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8239 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6503 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6681 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.6632 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9097 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9537 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3808 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.5756 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.8515 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0087 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1249 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3861 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3673 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5165 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0274 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1441 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0279 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4612 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.6064 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9477 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.5939 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.9664 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3749 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.8333 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.1092 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9912 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.5188 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.2785 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.621 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.1311 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.2455 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.1451 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.3448 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7827 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.797 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4506 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9697 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0746 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4949 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7246 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.5154 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0092 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8553 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9047 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4293 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 2.219988 1.549859 0.410456 2 6 0 0.993237 1.036976 0.035612 3 6 0 0.473019 1.248806 -1.226506 4 6 0 0.168555 3.364312 -1.289677 5 6 0 0.595180 3.786554 -0.045386 6 6 0 1.913887 3.665201 0.348346 7 1 0 2.563174 1.420380 1.419847 8 1 0 0.302583 0.779564 0.820024 9 1 0 -0.147191 3.881315 0.728205 10 1 0 2.687185 3.782719 -0.388039 11 1 0 2.198436 3.944308 1.345595 12 1 0 3.001280 1.614590 -0.323989 13 1 0 -0.511789 0.890647 -1.461650 14 1 0 1.145095 1.294385 -2.063304 15 1 0 0.835203 3.462481 -2.126331 16 1 0 -0.874700 3.415354 -1.539414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381476 0.000000 3 C 2.412920 1.381464 0.000000 4 C 3.223519 2.802318 2.138237 0.000000 5 C 2.801893 2.779423 2.801810 1.381505 0.000000 6 C 2.138277 2.802314 3.224163 2.412433 1.381571 7 H 1.073969 2.127864 3.376592 4.105434 3.408620 8 H 2.106548 1.076367 2.106542 3.339120 3.142696 9 H 3.337693 3.141739 3.337014 2.106854 1.076354 10 H 2.416926 3.253928 3.467892 2.707677 2.119885 11 H 2.570668 3.408979 4.105911 3.376606 2.128414 12 H 1.074252 2.120186 2.709325 3.466758 3.253362 13 H 3.376677 2.127983 1.073972 2.571276 3.408440 14 H 2.709272 2.120088 1.074241 2.415932 3.253507 15 H 3.465695 3.253006 2.416862 1.074265 2.119662 16 H 4.105991 3.409777 2.570640 1.073944 2.128487 6 7 8 9 10 6 C 0.000000 7 H 2.570780 0.000000 8 H 3.338515 2.425016 0.000000 9 H 2.106903 3.725675 3.135536 0.000000 10 H 1.074273 2.977327 4.020532 3.047853 0.000000 11 H 1.073953 2.551227 3.726404 2.426336 1.808445 12 H 2.416498 1.808485 3.047786 4.019704 2.191698 13 H 4.105866 4.247239 2.425197 3.724580 4.444115 14 H 3.468121 3.762867 3.047696 4.019295 3.372886 15 H 2.707153 4.442008 4.020290 3.047768 2.560088 16 H 3.376726 4.955413 3.728314 2.426619 3.761336 11 12 13 14 15 11 H 0.000000 12 H 2.976517 0.000000 13 H 4.954875 3.762980 0.000000 14 H 4.444346 2.563820 1.808384 0.000000 15 H 3.760962 3.369722 2.978341 2.191037 0.000000 16 H 4.248204 4.443335 2.551842 2.975322 1.808441 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 1.067930 1.207171 -0.178764 2 6 0 1.390015 0.001221 0.413200 3 6 0 1.070006 -1.205748 -0.177782 4 6 0 -1.068231 -1.206932 -0.178726 5 6 0 -1.389406 -0.001259 0.414364 6 6 0 -1.070347 1.205500 -0.177812 7 1 0 1.273982 2.124660 0.340048 8 1 0 1.569054 0.001810 1.474572 9 1 0 -1.566480 -0.001822 1.476052 10 1 0 -1.097829 1.280001 -1.249147 11 1 0 -1.277244 2.122922 0.340749 12 1 0 1.093868 1.282234 -1.250076 13 1 0 1.277461 -2.122577 0.341642 14 1 0 1.096400 -1.281584 -1.249018 15 1 0 -1.094636 -1.280085 -1.250172 16 1 0 -1.274377 -2.125280 0.338474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354306 3.7616664 2.3813534 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 228.8662292211 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boatqst3_optfreq.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=4724547. 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) = -231.602801684 A.U. after 1 cycles NFock= 1 Conv=0.17D-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=4700475. 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= 2.95D+01 4.03D+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= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.69D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.09D-03 6.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.02D-05 1.03D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.66D-07 1.80D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.46D-11 2.87D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-12 4.16D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D-14 4.82D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 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= 1.63D+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=4700843. 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= 4.61D-02 9.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.45D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 9.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-12 4.65D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 62.74 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15176 Alpha occ. eigenvalues -- -11.15086 -1.09247 -1.03904 -0.94480 -0.87847 Alpha occ. eigenvalues -- -0.77592 -0.72501 -0.66477 -0.62733 -0.61205 Alpha occ. eigenvalues -- -0.56335 -0.54067 -0.52304 -0.50435 -0.48521 Alpha occ. eigenvalues -- -0.47657 -0.31384 -0.29193 Alpha virt. eigenvalues -- 0.14538 0.17113 0.26437 0.28743 0.30575 Alpha virt. eigenvalues -- 0.31837 0.34080 0.35694 0.37639 0.38703 Alpha virt. eigenvalues -- 0.38929 0.42539 0.43031 0.48096 0.53534 Alpha virt. eigenvalues -- 0.59324 0.63306 0.84111 0.87186 0.96820 Alpha virt. eigenvalues -- 0.96898 0.98631 1.00504 1.01016 1.07042 Alpha virt. eigenvalues -- 1.08318 1.09489 1.13008 1.16178 1.18677 Alpha virt. eigenvalues -- 1.25672 1.25772 1.31743 1.32584 1.32647 Alpha virt. eigenvalues -- 1.36825 1.37301 1.37340 1.40836 1.41347 Alpha virt. eigenvalues -- 1.43862 1.46641 1.47389 1.61251 1.78586 Alpha virt. eigenvalues -- 1.84855 1.86747 1.97420 2.11085 2.63475 Alpha virt. eigenvalues -- 2.69654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342680 0.439215 -0.105792 -0.020050 -0.033125 0.081099 2 C 0.439215 5.282173 0.439194 -0.033114 -0.086163 -0.033112 3 C -0.105792 0.439194 5.342767 0.081065 -0.033116 -0.020040 4 C -0.020050 -0.033114 0.081065 5.342835 0.439209 -0.105953 5 C -0.033125 -0.086163 -0.033116 0.439209 5.282128 0.439204 6 C 0.081099 -0.033112 -0.020040 -0.105953 0.439204 5.342826 7 H 0.392448 -0.044252 0.003252 0.000121 0.000422 -0.009540 8 H -0.043515 0.407811 -0.043516 0.000474 -0.000298 0.000474 9 H 0.000478 -0.000295 0.000473 -0.043448 0.407735 -0.043441 10 H -0.016351 -0.000074 0.000333 0.000904 -0.054329 0.395192 11 H -0.009536 0.000419 0.000121 0.003250 -0.044171 0.392444 12 H 0.395175 -0.054258 0.000917 0.000333 -0.000079 -0.016378 13 H 0.003250 -0.044228 0.392452 -0.009521 0.000421 0.000121 14 H 0.000915 -0.054275 0.395173 -0.016397 -0.000079 0.000332 15 H 0.000336 -0.000073 -0.016370 0.395205 -0.054376 0.000908 16 H 0.000121 0.000417 -0.009544 0.392444 -0.044145 0.003248 7 8 9 10 11 12 1 C 0.392448 -0.043515 0.000478 -0.016351 -0.009536 0.395175 2 C -0.044252 0.407811 -0.000295 -0.000074 0.000419 -0.054258 3 C 0.003252 -0.043516 0.000473 0.000333 0.000121 0.000917 4 C 0.000121 0.000474 -0.043448 0.000904 0.003250 0.000333 5 C 0.000422 -0.000298 0.407735 -0.054329 -0.044171 -0.000079 6 C -0.009540 0.000474 -0.043441 0.395192 0.392444 -0.016378 7 H 0.468430 -0.002379 -0.000007 0.000229 -0.000085 -0.023492 8 H -0.002379 0.469864 0.000040 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000040 0.469709 0.002374 -0.002367 -0.000006 10 H 0.000229 -0.000006 0.002374 0.477488 -0.023496 -0.001593 11 H -0.000085 -0.000007 -0.002367 -0.023496 0.468304 0.000228 12 H -0.023492 0.002375 -0.000006 -0.001593 0.000228 0.477435 13 H -0.000059 -0.002379 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002376 -0.000006 -0.000070 -0.000004 0.001739 15 H -0.000004 -0.000006 0.002376 0.001750 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002365 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003250 0.000915 0.000336 0.000121 2 C -0.044228 -0.054275 -0.000073 0.000417 3 C 0.392452 0.395173 -0.016370 -0.009544 4 C -0.009521 -0.016397 0.395205 0.392444 5 C 0.000421 -0.000079 -0.054376 -0.044145 6 C 0.000121 0.000332 0.000908 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002379 0.002376 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002376 -0.002365 10 H -0.000004 -0.000070 0.001750 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001739 -0.000070 -0.000004 13 H 0.468424 -0.023502 0.000231 -0.000084 14 H -0.023502 0.477468 -0.001596 0.000227 15 H 0.000231 -0.001596 0.477562 -0.023492 16 H -0.000084 0.000227 -0.023492 0.468260 Mulliken charges: 1 1 C -0.427350 2 C -0.219384 3 C -0.427368 4 C -0.427358 5 C -0.219239 6 C -0.427386 7 H 0.214945 8 H 0.208698 9 H 0.208757 10 H 0.217682 11 H 0.214989 12 H 0.217708 13 H 0.214916 14 H 0.217729 15 H 0.217646 16 H 0.215012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005304 2 C -0.010686 3 C 0.005277 4 C 0.005301 5 C -0.010482 6 C 0.005286 APT charges: 1 1 C 0.064698 2 C -0.169421 3 C 0.064584 4 C 0.064499 5 C -0.169337 6 C 0.064371 7 H 0.004900 8 H 0.022890 9 H 0.023024 10 H 0.003697 11 H 0.005035 12 H 0.003717 13 H 0.004863 14 H 0.003735 15 H 0.003655 16 H 0.005093 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073314 2 C -0.146531 3 C 0.073182 4 C 0.073246 5 C -0.146314 6 C 0.073103 Electronic spatial extent (au): = 587.5901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0017 Y= 0.0001 Z= -0.1587 Tot= 0.1587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8230 YY= -35.7154 ZZ= -36.1462 XY= -0.0068 XZ= 0.0052 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9281 YY= 3.1795 ZZ= 2.7487 XY= -0.0068 XZ= 0.0052 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0027 ZZZ= -1.4150 XYY= -0.0061 XXY= -0.0021 XXZ= 2.2523 XZZ= -0.0011 YZZ= 0.0024 YYZ= 1.4189 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.8630 YYYY= -307.7683 ZZZZ= -89.1315 XXXY= -0.0468 XXXZ= 0.0370 YYYX= -0.0099 YYYZ= 0.0011 ZZZX= 0.0046 ZZZY= -0.0014 XXYY= -116.4292 XXZZ= -75.9449 YYZZ= -68.2301 XXYZ= -0.0032 YYXZ= 0.0034 ZZXY= -0.0075 N-N= 2.288662292211D+02 E-N=-9.960789125038D+02 KE= 2.312147125589D+02 Exact polarizability: 63.686 -0.014 74.200 0.013 0.000 50.328 Approx polarizability: 59.539 -0.017 74.106 0.009 0.000 47.592 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 --- -840.7640 -7.6871 -5.7518 -3.4177 -0.0001 0.0003 Low frequencies --- 0.0009 154.9884 382.7834 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2760068 1.1606896 0.3267769 Diagonal vibrational hyperpolarizability: -0.0224914 0.0074245 0.5382914 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 -- -840.7640 154.9882 382.7834 Red. masses -- 8.4433 2.2238 5.3826 Frc consts -- 3.5165 0.0315 0.4647 IR Inten -- 1.6641 0.0000 0.0600 Raman Activ -- 26.9833 0.1916 41.3095 Depolar (P) -- 0.7500 0.7500 0.1861 Depolar (U) -- 0.8571 0.8571 0.3139 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.28 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.28 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.37 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.07 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.07 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.6215 442.2213 459.2049 Red. masses -- 4.5486 2.1412 1.9833 Frc consts -- 0.4195 0.2467 0.2464 IR Inten -- 0.0000 12.4430 0.8578 Raman Activ -- 21.0143 17.9805 1.4004 Depolar (P) -- 0.7500 0.7500 0.2137 Depolar (U) -- 0.8571 0.8571 0.3521 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.01 0.09 0.05 -0.09 -0.06 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 -0.09 0.00 0.17 3 6 -0.21 0.16 0.04 -0.08 -0.01 0.09 0.05 0.09 -0.06 4 6 -0.21 -0.16 -0.04 -0.08 0.01 -0.09 -0.07 -0.02 -0.02 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 0.12 0.00 0.02 6 6 0.21 -0.16 0.04 -0.08 -0.01 -0.09 -0.07 0.02 -0.02 7 1 0.23 0.16 -0.04 -0.04 0.00 0.10 0.00 0.04 -0.28 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 -0.28 0.00 0.20 9 1 0.00 -0.17 0.00 0.53 0.00 0.07 0.45 0.00 0.07 10 1 0.22 -0.16 0.04 -0.23 -0.07 -0.09 -0.20 0.06 -0.02 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 0.04 -0.01 0.06 12 1 0.22 0.17 -0.04 -0.23 0.07 0.09 0.08 -0.39 -0.08 13 1 -0.23 0.16 0.04 -0.04 0.00 0.10 0.00 -0.04 -0.28 14 1 -0.22 0.17 0.04 -0.23 -0.07 0.09 0.08 0.39 -0.08 15 1 -0.22 -0.17 -0.04 -0.23 0.07 -0.09 -0.20 -0.06 -0.02 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 0.04 0.01 0.06 7 8 9 A A A Frequencies -- 459.8939 494.3821 858.8241 Red. masses -- 1.8447 1.8156 1.4376 Frc consts -- 0.2299 0.2615 0.6247 IR Inten -- 1.7264 0.0419 0.1392 Raman Activ -- 1.0815 8.2235 5.1616 Depolar (P) -- 0.3359 0.2024 0.7281 Depolar (U) -- 0.5029 0.3366 0.8427 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.00 0.05 0.08 0.02 0.00 -0.03 -0.02 2 6 -0.10 0.00 -0.04 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.05 -0.05 0.00 0.05 -0.08 0.02 0.00 0.04 -0.01 4 6 -0.03 0.10 -0.05 -0.05 -0.09 0.02 0.00 0.04 -0.01 5 6 0.05 0.00 0.17 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.03 -0.10 -0.05 -0.05 0.09 0.02 0.00 -0.03 -0.01 7 1 -0.04 -0.02 0.16 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 -0.37 0.00 0.01 -0.32 0.00 -0.04 -0.24 0.00 0.07 9 1 0.14 0.00 0.18 0.32 0.00 -0.04 0.23 0.00 0.07 10 1 -0.02 -0.41 -0.07 -0.12 0.32 0.04 -0.22 0.08 0.00 11 1 -0.01 0.05 -0.31 0.01 -0.03 0.25 0.37 -0.03 0.13 12 1 0.17 0.19 0.01 0.12 0.32 0.04 0.22 0.08 -0.01 13 1 -0.04 0.02 0.16 -0.01 0.03 0.25 -0.39 0.03 0.13 14 1 0.17 -0.19 0.01 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 -0.02 0.41 -0.07 -0.12 -0.32 0.04 -0.21 -0.08 0.00 16 1 -0.01 -0.05 -0.31 0.01 0.03 0.25 0.38 0.03 0.12 10 11 12 A A A Frequencies -- 866.0539 872.3077 886.5010 Red. masses -- 1.2618 1.4590 1.0881 Frc consts -- 0.5576 0.6541 0.5038 IR Inten -- 15.7541 72.6016 7.6463 Raman Activ -- 1.1068 6.2058 0.6391 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 -0.04 -0.03 0.03 -0.02 -0.01 -0.02 0.03 4 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.30 0.06 -0.04 -0.37 0.01 0.04 -0.37 -0.07 0.20 8 1 -0.01 0.06 0.00 -0.38 0.00 0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.18 0.18 -0.01 11 1 0.29 0.06 -0.04 -0.39 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.13 0.02 -0.02 0.18 0.18 -0.01 13 1 0.28 0.06 0.05 -0.38 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.38 -0.12 -0.03 0.11 -0.02 -0.02 -0.18 0.18 0.01 15 1 -0.37 -0.12 -0.03 0.13 0.02 0.02 0.18 0.18 0.02 16 1 -0.29 0.06 0.05 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.6849 1085.6000 1105.7860 Red. masses -- 1.2309 1.0416 1.8302 Frc consts -- 0.6989 0.7232 1.3185 IR Inten -- 0.0001 0.0000 2.6315 Raman Activ -- 0.7672 3.8494 7.3020 Depolar (P) -- 0.7500 0.7500 0.0415 Depolar (U) -- 0.8571 0.8571 0.0796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.14 0.18 -0.21 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.15 0.14 0.18 0.21 0.23 16 17 18 A A A Frequencies -- 1119.7115 1131.1139 1161.1742 Red. masses -- 1.0764 1.9148 1.2607 Frc consts -- 0.7951 1.4434 1.0015 IR Inten -- 0.2025 26.2761 0.2291 Raman Activ -- 0.0001 0.1176 19.0935 Depolar (P) -- 0.7238 0.7500 0.3252 Depolar (U) -- 0.8398 0.8571 0.4908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.04 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.03 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.04 -0.06 0.00 7 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 0.34 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.08 -0.11 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.16 0.00 0.01 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.23 0.03 0.01 11 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.37 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.34 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.23 -0.03 0.01 16 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 -0.37 0.20 0.10 19 20 21 A A A Frequencies -- 1162.7209 1188.3351 1198.9221 Red. masses -- 1.2204 1.2170 1.2362 Frc consts -- 0.9721 1.0126 1.0469 IR Inten -- 31.5817 0.0002 0.0000 Raman Activ -- 3.0286 5.3212 6.9317 Depolar (P) -- 0.7418 0.1402 0.7500 Depolar (U) -- 0.8517 0.2459 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.37 0.08 0.02 -0.03 0.05 -0.02 0.33 -0.05 -0.04 8 1 0.47 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.45 0.00 0.05 -0.44 0.00 -0.02 0.00 -0.02 0.00 10 1 0.10 -0.02 0.03 -0.38 0.02 -0.02 0.36 0.02 0.00 11 1 -0.33 -0.06 -0.02 0.03 0.05 -0.02 0.33 0.05 0.04 12 1 0.08 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.37 -0.08 0.02 -0.03 -0.05 -0.02 -0.33 -0.05 0.04 14 1 0.08 -0.02 -0.03 0.38 -0.02 -0.03 -0.36 -0.02 0.00 15 1 0.10 0.02 0.03 -0.38 -0.02 -0.03 -0.36 0.02 0.00 16 1 -0.33 0.06 -0.02 0.03 -0.05 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1219.2191 1396.6448 1403.1386 Red. masses -- 1.2707 1.4477 2.0919 Frc consts -- 1.1129 1.6638 2.4265 IR Inten -- 20.3685 3.5519 2.0713 Raman Activ -- 3.2503 7.0630 2.6491 Depolar (P) -- 0.7500 0.7500 0.7498 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 2 6 -0.02 0.00 0.01 0.00 0.10 0.00 0.04 0.00 0.17 3 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 5 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.04 0.00 -0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 7 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 8 1 -0.14 0.00 0.02 0.00 0.49 0.00 0.04 -0.01 0.18 9 1 -0.14 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -0.41 0.06 11 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 12 1 -0.45 0.06 0.01 0.23 -0.19 0.05 -0.07 0.42 -0.07 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.16 0.07 0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.06 -0.41 -0.07 15 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 -0.06 0.41 0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.09 -0.06 0.15 -0.07 -0.04 25 26 27 A A A Frequencies -- 1417.8004 1423.5237 1582.9993 Red. masses -- 1.8734 1.3470 1.3355 Frc consts -- 2.2188 1.6083 1.9717 IR Inten -- 0.1053 0.0004 10.3816 Raman Activ -- 9.9191 8.6632 0.0181 Depolar (P) -- 0.0498 0.7500 0.7500 Depolar (U) -- 0.0948 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.16 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.05 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.01 0.01 0.16 0.00 0.63 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 11 1 -0.11 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.03 -0.20 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.03 -0.19 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.02 0.20 0.05 -0.01 -0.15 0.03 16 1 -0.11 0.08 0.06 0.02 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7826 1671.4608 1687.1336 Red. masses -- 1.1985 1.2689 1.4782 Frc consts -- 1.8072 2.0887 2.4791 IR Inten -- 0.0011 0.5869 0.7960 Raman Activ -- 9.2629 3.5587 22.2890 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.01 0.09 -0.03 2 6 0.00 0.09 0.00 -0.02 0.00 -0.03 0.01 -0.09 0.01 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.02 0.05 0.01 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.05 0.01 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 -0.01 -0.09 0.01 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.01 0.09 -0.03 7 1 0.03 -0.20 0.31 -0.03 0.16 -0.33 -0.05 -0.12 0.36 8 1 0.00 -0.30 0.00 0.00 0.00 -0.04 0.00 0.23 0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.23 0.01 10 1 -0.05 0.26 0.03 0.04 -0.32 -0.06 0.11 -0.42 -0.07 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.05 -0.12 0.36 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.11 -0.42 -0.07 13 1 -0.03 -0.20 -0.31 -0.03 -0.16 -0.33 0.06 -0.02 -0.15 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.07 -0.22 0.03 15 1 0.05 0.26 -0.03 0.04 0.32 -0.06 -0.07 -0.22 0.03 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 -0.02 -0.15 31 32 33 A A A Frequencies -- 1687.2395 1747.4559 3301.9814 Red. masses -- 1.2596 2.8529 1.0703 Frc consts -- 2.1127 5.1327 6.8756 IR Inten -- 7.7411 0.0000 0.2712 Raman Activ -- 11.6979 21.7205 20.4295 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 -0.02 -0.03 -0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.00 0.08 0.04 0.02 0.12 0.03 0.00 0.02 0.00 4 6 0.00 0.08 0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 0.02 -0.03 -0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 -0.01 -0.04 0.03 -0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 -0.03 0.13 -0.24 -0.01 0.00 0.20 0.05 0.23 0.14 8 1 0.00 0.07 -0.03 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 0.07 -0.03 0.00 -0.38 0.00 -0.09 0.00 0.51 10 1 -0.04 0.22 0.04 -0.01 0.30 0.07 0.00 -0.01 0.21 11 1 0.03 0.13 -0.24 -0.01 0.00 -0.20 0.05 -0.23 -0.13 12 1 0.04 0.22 0.05 -0.01 -0.30 -0.08 0.00 0.01 -0.21 13 1 0.00 -0.17 -0.39 0.01 0.00 -0.20 0.05 -0.22 0.13 14 1 0.09 -0.40 0.07 0.02 -0.30 0.08 0.00 -0.01 -0.18 15 1 -0.09 -0.40 0.07 0.01 0.30 -0.07 0.00 0.01 0.18 16 1 0.00 -0.17 -0.39 0.01 0.00 0.20 0.04 0.21 -0.12 34 35 36 A A A Frequencies -- 3302.6599 3307.3547 3308.8800 Red. masses -- 1.0590 1.0814 1.0760 Frc consts -- 6.8055 6.9695 6.9413 IR Inten -- 0.0013 27.4543 31.1528 Raman Activ -- 27.1007 77.1152 2.5545 Depolar (P) -- 0.7500 0.7056 0.7480 Depolar (U) -- 0.8571 0.8274 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.03 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 7 1 0.05 0.25 0.15 -0.03 -0.14 -0.08 -0.03 -0.17 -0.10 8 1 0.00 0.00 0.02 0.11 0.00 0.64 -0.07 0.00 -0.40 9 1 0.00 0.00 -0.02 -0.11 0.00 0.64 -0.08 0.00 0.44 10 1 0.00 -0.02 0.39 0.00 0.00 0.08 0.00 0.02 -0.34 11 1 0.05 -0.25 -0.15 0.04 -0.16 -0.10 -0.03 0.16 0.09 12 1 0.00 0.02 -0.39 0.00 0.00 0.05 0.00 -0.02 0.35 13 1 -0.06 0.27 -0.16 -0.03 0.14 -0.08 -0.03 0.17 -0.10 14 1 0.00 0.02 0.40 0.00 0.00 0.04 0.00 0.02 0.35 15 1 0.00 -0.02 -0.40 0.00 0.00 0.08 0.00 -0.02 -0.35 16 1 -0.05 -0.27 0.16 0.04 0.16 -0.10 -0.03 -0.16 0.09 37 38 39 A A A Frequencies -- 3317.3440 3324.5035 3379.4729 Red. masses -- 1.0557 1.0645 1.1150 Frc consts -- 6.8450 6.9321 7.5030 IR Inten -- 31.0488 1.0539 0.0001 Raman Activ -- 0.2863 362.4894 23.4337 Depolar (P) -- 0.7181 0.0786 0.7500 Depolar (U) -- 0.8359 0.1458 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.37 0.00 0.02 -0.36 0.00 -0.03 0.30 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.34 0.19 12 1 0.00 -0.02 0.37 0.00 0.02 -0.36 0.00 0.03 -0.31 13 1 0.06 -0.29 0.17 0.06 -0.26 0.15 0.07 -0.34 0.19 14 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.02 -0.30 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.5895 3396.5774 3403.4183 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5196 7.5718 7.6017 IR Inten -- 1.5927 12.5550 40.1888 Raman Activ -- 36.1407 92.0541 97.6194 Depolar (P) -- 0.7500 0.7500 0.6042 Depolar (U) -- 0.8571 0.8571 0.7533 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 -0.07 -0.33 0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.92058 479.77174 757.86365 X 1.00000 -0.00037 0.00007 Y 0.00037 1.00000 0.00001 Z -0.00007 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21767 0.18053 0.11429 Rotational constants (GHZ): 4.53543 3.76167 2.38135 1 imaginary frequencies ignored. Zero-point vibrational energy 398775.2 (Joules/Mol) 95.30956 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.99 550.74 569.21 636.26 660.69 (Kelvin) 661.68 711.30 1235.65 1246.06 1255.05 1275.48 1412.42 1561.93 1590.98 1611.01 1627.42 1670.67 1672.89 1709.75 1724.98 1754.18 2009.46 2018.80 2039.90 2048.13 2277.58 2301.73 2404.86 2427.41 2427.56 2514.20 4750.81 4751.79 4758.54 4760.73 4772.91 4783.21 4862.30 4868.22 4886.91 4896.75 Zero-point correction= 0.151885 (Hartree/Particle) Thermal correction to Energy= 0.157513 Thermal correction to Enthalpy= 0.158457 Thermal correction to Gibbs Free Energy= 0.123041 Sum of electronic and zero-point Energies= -231.450916 Sum of electronic and thermal Energies= -231.445289 Sum of electronic and thermal Enthalpies= -231.444345 Sum of electronic and thermal Free Energies= -231.479761 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.841 21.552 74.539 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.473 Vibrational 97.063 15.590 8.936 Vibration 1 0.620 1.897 2.610 Vibration 2 0.752 1.507 1.028 Vibration 3 0.762 1.480 0.979 Vibration 4 0.802 1.378 0.820 Vibration 5 0.817 1.341 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.254195D-56 -56.594834 -130.314420 Total V=0 0.185131D+14 13.267479 30.549500 Vib (Bot) 0.638722D-69 -69.194688 -159.326658 Vib (Bot) 1 0.130637D+01 0.116068 0.267255 Vib (Bot) 2 0.471423D+00 -0.326589 -0.751999 Vib (Bot) 3 0.451962D+00 -0.344898 -0.794158 Vib (Bot) 4 0.390223D+00 -0.408687 -0.941036 Vib (Bot) 5 0.370640D+00 -0.431047 -0.992523 Vib (Bot) 6 0.369874D+00 -0.431946 -0.994592 Vib (Bot) 7 0.334095D+00 -0.476129 -1.096329 Vib (V=0) 0.465184D+01 0.667624 1.537262 Vib (V=0) 1 0.189879D+01 0.278477 0.641217 Vib (V=0) 2 0.118720D+01 0.074523 0.171595 Vib (V=0) 3 0.117400D+01 0.069666 0.160412 Vib (V=0) 4 0.113425D+01 0.054709 0.125973 Vib (V=0) 5 0.112239D+01 0.050145 0.115464 Vib (V=0) 6 0.112194D+01 0.049969 0.115058 Vib (V=0) 7 0.110135D+01 0.041925 0.096535 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136162D+06 5.134057 11.821604 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085815 -0.000127766 0.000044159 2 6 -0.000059198 -0.000020656 0.000057894 3 6 0.000032519 -0.000152710 -0.000108048 4 6 -0.000009995 0.000141256 -0.000000842 5 6 0.000038835 0.000032175 -0.000011106 6 6 -0.000049038 0.000096404 -0.000009348 7 1 0.000025949 -0.000004253 -0.000016615 8 1 -0.000020506 0.000054672 0.000017032 9 1 -0.000002725 -0.000010663 0.000004228 10 1 0.000004266 -0.000026573 0.000009935 11 1 -0.000034766 0.000003983 0.000001829 12 1 -0.000016040 0.000018050 -0.000020768 13 1 0.000007135 0.000008926 0.000001406 14 1 0.000023212 0.000012001 0.000001055 15 1 -0.000015778 -0.000013270 -0.000019215 16 1 -0.000009686 -0.000011576 0.000048405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152710 RMS 0.000049060 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116868 RMS 0.000023708 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 --- -0.07812 0.00294 0.00916 0.01562 0.01657 Eigenvalues --- 0.01701 0.03083 0.03120 0.03764 0.03996 Eigenvalues --- 0.04928 0.05005 0.05494 0.05887 0.06447 Eigenvalues --- 0.06458 0.06626 0.06649 0.06923 0.07550 Eigenvalues --- 0.08529 0.08756 0.10185 0.13084 0.13202 Eigenvalues --- 0.14243 0.16316 0.22114 0.38563 0.38613 Eigenvalues --- 0.38965 0.39083 0.39269 0.39605 0.39762 Eigenvalues --- 0.39797 0.39877 0.40181 0.40260 0.48007 Eigenvalues --- 0.48500 0.57761 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R10 R1 1 0.55502 -0.55501 -0.15015 0.15011 -0.15009 R5 D21 D6 D41 D34 1 0.15007 0.11780 0.11774 -0.11743 -0.11723 Angle between quadratic step and forces= 49.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102306 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 0.00005 0.00000 -0.00006 -0.00006 2.61055 R2 4.04076 0.00010 0.00000 0.00322 0.00322 4.04398 R3 2.02951 -0.00001 0.00000 -0.00007 -0.00007 2.02944 R4 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R5 2.61059 0.00007 0.00000 -0.00004 -0.00004 2.61055 R6 2.03404 0.00001 0.00000 0.00001 0.00001 2.03404 R7 4.04068 0.00012 0.00000 0.00329 0.00329 4.04398 R8 2.02951 -0.00001 0.00000 -0.00007 -0.00007 2.02944 R9 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R10 2.61067 -0.00001 0.00000 -0.00011 -0.00011 2.61055 R11 2.03007 0.00000 0.00000 -0.00003 -0.00003 2.03003 R12 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R13 2.61079 -0.00004 0.00000 -0.00024 -0.00024 2.61055 R14 2.03401 0.00000 0.00000 0.00003 0.00003 2.03404 R15 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003 R16 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 A1 1.80521 -0.00004 0.00000 -0.00079 -0.00079 1.80442 A2 2.08750 0.00002 0.00000 0.00060 0.00060 2.08810 A3 2.07453 0.00000 0.00000 -0.00014 -0.00014 2.07438 A4 1.76431 0.00001 0.00000 -0.00025 -0.00025 1.76406 A5 1.59544 0.00001 0.00000 -0.00032 -0.00032 1.59512 A6 2.00141 0.00000 0.00000 0.00024 0.00024 2.00165 A7 2.12394 0.00001 0.00000 -0.00015 -0.00015 2.12379 A8 2.04973 -0.00001 0.00000 0.00016 0.00016 2.04989 A9 2.04974 0.00000 0.00000 0.00015 0.00015 2.04989 A10 1.80526 -0.00003 0.00000 -0.00084 -0.00084 1.80442 A11 2.08771 -0.00001 0.00000 0.00039 0.00038 2.08810 A12 2.07440 0.00001 0.00000 -0.00001 -0.00001 2.07438 A13 1.76492 -0.00001 0.00000 -0.00086 -0.00086 1.76406 A14 1.59489 0.00002 0.00000 0.00023 0.00023 1.59512 A15 2.00125 0.00000 0.00000 0.00040 0.00040 2.00165 A16 1.80473 0.00001 0.00000 -0.00032 -0.00032 1.80442 A17 1.59586 -0.00002 0.00000 -0.00073 -0.00073 1.59513 A18 1.76421 0.00000 0.00000 -0.00015 -0.00015 1.76406 A19 2.07361 0.00001 0.00000 0.00077 0.00077 2.07439 A20 2.08852 -0.00002 0.00000 -0.00042 -0.00042 2.08810 A21 2.00135 0.00001 0.00000 0.00030 0.00030 2.00165 A22 2.12304 0.00001 0.00000 0.00075 0.00075 2.12379 A23 2.05020 0.00000 0.00000 -0.00030 -0.00030 2.04989 A24 2.05018 -0.00001 0.00000 -0.00029 -0.00029 2.04989 A25 1.80474 0.00003 0.00000 -0.00032 -0.00032 1.80442 A26 1.59588 -0.00002 0.00000 -0.00076 -0.00076 1.59513 A27 1.76420 0.00000 0.00000 -0.00014 -0.00014 1.76406 A28 2.07387 0.00001 0.00000 0.00052 0.00052 2.07439 A29 2.08829 -0.00002 0.00000 -0.00019 -0.00019 2.08810 A30 2.00134 0.00001 0.00000 0.00031 0.00031 2.00165 D1 1.12859 0.00002 0.00000 0.00156 0.00156 1.13015 D2 -1.63903 0.00002 0.00000 0.00103 0.00103 -1.63801 D3 3.07097 0.00001 0.00000 0.00097 0.00097 3.07194 D4 0.30335 0.00001 0.00000 0.00044 0.00044 0.30379 D5 -0.60346 0.00002 0.00000 0.00246 0.00246 -0.60100 D6 2.91211 0.00003 0.00000 0.00193 0.00193 2.91404 D7 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D8 -2.09657 -0.00001 0.00000 -0.00011 -0.00011 -2.09669 D9 2.17095 -0.00001 0.00000 -0.00025 -0.00025 2.17070 D10 -2.17062 -0.00001 0.00000 -0.00008 -0.00008 -2.17070 D11 2.01614 -0.00001 0.00000 -0.00035 -0.00035 2.01580 D12 0.00048 -0.00002 0.00000 -0.00048 -0.00048 0.00000 D13 2.09691 -0.00001 0.00000 -0.00022 -0.00022 2.09669 D14 0.00049 -0.00001 0.00000 -0.00049 -0.00049 0.00000 D15 -2.01518 -0.00002 0.00000 -0.00062 -0.00062 -2.01580 D16 -1.12759 -0.00003 0.00000 -0.00256 -0.00256 -1.13015 D17 -3.07087 0.00001 0.00000 -0.00108 -0.00108 -3.07195 D18 0.60378 -0.00001 0.00000 -0.00278 -0.00278 0.60100 D19 1.64002 -0.00003 0.00000 -0.00202 -0.00202 1.63800 D20 -0.30325 0.00000 0.00000 -0.00054 -0.00054 -0.30379 D21 -2.91179 -0.00002 0.00000 -0.00225 -0.00225 -2.91404 D22 -0.00191 0.00001 0.00000 0.00191 0.00191 0.00000 D23 2.09424 0.00003 0.00000 0.00245 0.00245 2.09669 D24 -2.17326 0.00003 0.00000 0.00257 0.00257 -2.17070 D25 2.16907 -0.00001 0.00000 0.00163 0.00163 2.17070 D26 -2.01797 0.00001 0.00000 0.00217 0.00217 -2.01579 D27 -0.00229 0.00001 0.00000 0.00229 0.00229 0.00000 D28 -2.09868 0.00000 0.00000 0.00199 0.00199 -2.09669 D29 -0.00253 0.00001 0.00000 0.00254 0.00254 0.00000 D30 2.01315 0.00002 0.00000 0.00265 0.00265 2.01580 D31 1.13067 -0.00001 0.00000 -0.00052 -0.00052 1.13015 D32 -1.63707 -0.00001 0.00000 -0.00094 -0.00094 -1.63801 D33 -0.60128 -0.00001 0.00000 0.00028 0.00028 -0.60100 D34 2.91417 0.00000 0.00000 -0.00014 -0.00014 2.91403 D35 3.07308 -0.00002 0.00000 -0.00114 -0.00114 3.07194 D36 0.30534 -0.00001 0.00000 -0.00155 -0.00155 0.30379 D37 -1.12966 0.00000 0.00000 -0.00049 -0.00049 -1.13015 D38 0.60241 -0.00001 0.00000 -0.00141 -0.00141 0.60100 D39 -3.07194 -0.00001 0.00000 0.00000 0.00000 -3.07194 D40 1.63808 0.00000 0.00000 -0.00008 -0.00008 1.63800 D41 -2.91304 -0.00001 0.00000 -0.00100 -0.00100 -2.91404 D42 -0.30420 -0.00001 0.00000 0.00041 0.00041 -0.30379 Item Value Threshold Converged? 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9,-0.00014126,0.00000084,-0.00003884,-0.00003217,0.00001111,0.00004904 ,-0.00009640,0.00000935,-0.00002595,0.00000425,0.00001662,0.00002051,- 0.00005467,-0.00001703,0.00000273,0.00001066,-0.00000423,-0.00000427,0 .00002657,-0.00000993,0.00003477,-0.00000398,-0.00000183,0.00001604,-0 .00001805,0.00002077,-0.00000713,-0.00000893,-0.00000141,-0.00002321,- 0.00001200,-0.00000106,0.00001578,0.00001327,0.00001921,0.00000969,0.0 0001158,-0.00004840|||@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 15:08:09 2013.